diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 3d3d8469b4..7052029783 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -420,13 +420,19 @@ endforeach() ############################################## # add lib sources of (simple) enabled packages ############################################ -foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD) +foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD USER-MESONT) if(PKG_${SIMPLE_LIB}) string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}") string(TOLOWER "${PKG_LIB}" PKG_LIB) - file(GLOB_RECURSE ${PKG_LIB}_SOURCES - ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c - ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp) + if(PKG_LIB STREQUAL mesont) + enable_language(Fortran) + file(GLOB_RECURSE ${PKG_LIB}_SOURCES + ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.f90) + else() + file(GLOB_RECURSE ${PKG_LIB}_SOURCES + ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c + ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp) + endif() add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES}) set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_MACHINE}) target_link_libraries(lammps PRIVATE ${PKG_LIB}) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index 6b589e3cd9..dc51ddd18d 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -8,7 +8,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD - USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP + USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF) diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index e46157bb96..a4fcfa8faa 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -10,7 +10,7 @@ set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESODPD - USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP + USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-OMP USER-PHONON USER-PLUMED USER-PTM USER-QMMM USER-QTB USER-QUIP USER-REACTION USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-YAFF) diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake index c0968a8d82..0245b58cc7 100644 --- a/cmake/presets/nolib.cmake +++ b/cmake/presets/nolib.cmake @@ -3,7 +3,7 @@ set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MPIIO MSCG PYTHON VORONOI USER-ADIOS USER-ATC USER-AWPMD USER-H5MD USER-LB - USER-MOLFILE USER-NETCDF USER-PLUMED USER-QMMM USER-QUIP + USER-MOLFILE USER-MESONT USER-NETCDF USER-PLUMED USER-QMMM USER-QUIP USER-SCAFACOS USER-SMD USER-VTK) foreach(PKG ${PACKAGES_WITH_LIB}) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index a94a92e5d8..11d1b1184e 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -44,6 +44,7 @@ This is the list of packages that may require additional steps. * :ref:`USER-COLVARS ` * :ref:`USER-H5MD ` * :ref:`USER-INTEL ` + * :ref:`USER-MESONT ` * :ref:`USER-MOLFILE ` * :ref:`USER-NETCDF ` * :ref:`USER-PLUMED ` @@ -1302,6 +1303,45 @@ For KNLs: ---------- +.. _user-mesont: + +USER-MESONT package +------------------------- + +This package includes a library written in Fortran 90 in the +``lib/mesont`` folder, so a working Fortran 90 compiler is required to +compile it. Also, the files with the force field data for running the +bundled examples are not included in the source distribution. Instead +they will be downloaded the first time this package is installed. + +**CMake build**\ : + +No additional settings are needed besides ``-D PKG_USER-MESONT=yes`` + +**Traditional make**\ : + +Before building LAMMPS, you must build the *mesont* library in ``lib/mesont``\ . +You can also do it in one step from the ``lammps/src`` dir, using a command like +these, which simply invoke the ``lib/mesont/Install.py`` script with the specified +args: + +.. code-block:: bash + + $ make lib-mesont # print help message + $ make lib-mesont args="-m gfortran" # build with GNU g++ compiler (settings as with "make serial") + $ make lib-mesont args="-m ifort" # build with Intel icc compiler + +The build should produce two files: ``lib/mesont/libmesont.a`` and +``lib/mesont/Makefile.lammps``\ . The latter is copied from an existing +``Makefile.lammps.\*`` and has settings needed to build LAMMPS with the +*mesont* library (though typically the settings contain only the Fortran +runtime library). If necessary, you can edit/create a new +``lib/mesont/Makefile.machine`` file for your system, which should +define an ``EXTRAMAKE`` variable to specify a corresponding +``Makefile.lammps.machine`` file. + +---------- + .. _user-molfile: USER-MOLFILE package diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index c4b51319d9..a54c4b4e03 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -79,6 +79,7 @@ KOKKOS, o = USER-OMP, t = OPT. * :doc:`ke/atom/eff ` * :doc:`ke/eff ` * :doc:`ke/rigid ` + * :doc:`mesont ` * :doc:`momentum ` * :doc:`msd ` * :doc:`msd/chunk ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index d91624e17a..759c0bfbb3 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -180,6 +180,7 @@ OPT. * :doc:`meam/spline (o) ` * :doc:`meam/sw/spline ` * :doc:`mesocnt ` + * :doc:`mesont/tpm ` * :doc:`mgpt ` * :doc:`mie/cut (g) ` * :doc:`mm3/switch3/coulgauss/long ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index cc9f675e26..cb5a014ede 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -81,6 +81,7 @@ page gives those details. * :ref:`USER-MANIFOLD ` * :ref:`USER-MEAMC ` * :ref:`USER-MESODPD ` + * :ref:`USER-MESONT ` * :ref:`USER-MGPT ` * :ref:`USER-MISC ` * :ref:`USER-MOFFF ` @@ -1712,6 +1713,56 @@ algorithm. * examples/USER/mesodpd * https://lammps.sandia.gov/movies.html#mesodpd +* examples/USER/meso +* http://lammps.sandia.gov/movies.html#mesodpd + +---------- + +.. _PKG-USER-MESONT: + +USER-MESONT package +------------------- + +**Contents:** + +USER-MESONT is a LAMMPS package for simulation of nanomechanics of +nanotubes (NTs). The model is based on a coarse-grained representation +of NTs as "flexible cylinders" consisting of a variable number of +segments. Internal interactions within a NT and the van der Waals +interaction between the tubes are described by a mesoscopic force field +designed and parameterized based on the results of atomic-level +molecular dynamics simulations. The description of the force field is +provided in the papers listed below. This package contains two +independent implementations of this model: :doc:`pair_style mesocnt +` is a (minimal) C++ implementation, and :doc:`pair_style +mesont/tpm ` is a more general and feature rich +implementation based on a Fortran library in the ``lib/mesont`` folder. + +**Download of potential files:** + +The potential files for these pair styles are *very* large and thus +are not included in the regular downloaded packages of LAMMPS or the +git repositories. Instead, they will be automatically downloaded +from a web server when the package is installed for the first time. + +**Authors of the *mesont* styles:** + +Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University of Alabama), Leonid V. Zhigilei (University of Virginia) + +**Author of the *mesocnt* pair style:** +Philipp Kloza (U Cambridge) + +**Supporting info:** + +* src/USER-MESONT: filenames -> commands +* src/USER-MESONT/README +* :doc:`atom_style mesont ` +* :doc:`pair_style mesont/tpm ` +* :doc:`compute mesont ` +* :doc:`pair_style mesocnt ` +* examples/USER/mesont +* tools/mesont + ---------- .. _PKG-USER-MOFFF: diff --git a/doc/src/Packages_user.rst b/doc/src/Packages_user.rst index c30f5fffa3..1d07539022 100644 --- a/doc/src/Packages_user.rst +++ b/doc/src/Packages_user.rst @@ -67,6 +67,8 @@ package: +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-MESODPD ` | mesoscale DPD models | :doc:`pair_style edpd ` | USER/mesodpd | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ +| :ref:`USER-MESONT ` | mesoscopic tubular potential model for nanotubes | pair style :doc:`mesont/tpm `, :doc:`mesocnt ` | USER/mesont | int | ++------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-MGPT ` | fast MGPT multi-ion potentials | :doc:`pair_style mgpt ` | USER/mgpt | no | +------------------------------------------------+-----------------------------------------------------------------+-------------------------------------------------------------------------------+------------------------------------------------------+---------+ | :ref:`USER-MISC ` | single-file contributions | USER-MISC/README | USER/misc | no | diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index 2f4f7412e2..4957901676 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -103,6 +103,8 @@ quantities. +--------------+-----------------------------------------------------+--------------------------------------+ | *mdpd* | density | mDPD particles | +--------------+-----------------------------------------------------+--------------------------------------+ +| *mesont* | mass, radius, length, buckling, connections, tube id| mesoscopic nanotubes | ++--------------+-----------------------------------------------------+--------------------------------------+ | *molecular* | bonds, angles, dihedrals, impropers | uncharged molecules | +--------------+-----------------------------------------------------+--------------------------------------+ | *peri* | mass, volume | mesoscopic Peridynamic models | @@ -347,6 +349,8 @@ dynamics (tDPD), respectively. The *sph* style is part of the USER-SPH package for smoothed particle hydrodynamics (SPH). See `this PDF guide `_ to using SPH in LAMMPS. +The *mesont* style is part of the USER-MESONT package. + The *spin* style is part of the SPIN package. The *wavepacket* style is part of the USER-AWPMD package for the diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 8efc5ddabb..754cc3e1aa 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -235,6 +235,7 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`pair/local ` - distance/energy/force of each pairwise interaction * :doc:`pe ` - potential energy * :doc:`pe/atom ` - potential energy for each atom +* :doc:`mesont ` - Nanotube bending,stretching, and intertube energies * :doc:`pe/mol/tally ` - * :doc:`pe/tally ` - * :doc:`plasticity/atom ` - Peridynamic plasticity for each atom diff --git a/doc/src/compute_mesont.rst b/doc/src/compute_mesont.rst new file mode 100644 index 0000000000..8352d43726 --- /dev/null +++ b/doc/src/compute_mesont.rst @@ -0,0 +1,56 @@ +.. index:: compute mesont + +compute mesont command +========================== + +Syntax +"""""" + + +.. parsed-literal:: + + compute ID group-ID mesont mode + +* ID, group-ID are documented in :doc:`compute ` command +* mesont = style name of the compute command +* mode = one of estretch, ebend, etube (see details below) + +Examples +"""""""" + + +.. parsed-literal:: + + compute 1 all mesont estretch + +Description +""""""""""" + +These computes define computations for the stretching (estretch), bending +(ebend), and intertube (etube) per-node (atom) and total energies. The +evaluated value is selected by a parameter passed to the compute: estretch, +ebend, etube. + +**Output info:** + +These computes calculate per-node (per-atom) vectors, which can be accessed by +any command that uses per-atom values from a compute as input, and global +scalars. See the :doc:`Howto output ` doc page for an overview of +LAMMPS output options. + +The computed values are provided in energy :doc:`units `. + +Restrictions +"""""""""""" +These computes are part of the USER-MESONT package. They are only enabled if +LAMMPS is built with that package. See the :doc:`Build package ` +doc page for more info. In addition, :doc:`mesont pair_style ` +must be used. + +Related commands +"""""""""""""""" + +:doc:`dump custom ` + +**Default:** none + diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst index 48b63ac860..33bc573c41 100644 --- a/doc/src/compute_property_atom.rst +++ b/doc/src/compute_property_atom.rst @@ -30,6 +30,7 @@ Syntax corner2x, corner2y, corner2z, corner3x, corner3y, corner3z, nbonds, + buckling, vfrac, s0, spin, eradius, ervel, erforce, rho, drho, e, de, cv, @@ -63,6 +64,7 @@ Syntax end12x, end12y, end12z = end points of line segment corner123x, corner123y, corner123z = corner points of triangle nbonds = number of bonds assigned to an atom + buckling = buckling flag used in mesoscopic simulation of nanotubes .. parsed-literal:: diff --git a/doc/src/pair_mesont_tpm.rst b/doc/src/pair_mesont_tpm.rst new file mode 100644 index 0000000000..492e8cb97b --- /dev/null +++ b/doc/src/pair_mesont_tpm.rst @@ -0,0 +1,214 @@ +.. index:: pair_style mesont/tpm + +pair_style mesont/tpm command +============================== + +Syntax +"""""" + + +.. parsed-literal:: + + pair_style mesont/tpm cut table_path BendingMode TPMType + +* cut = the cutoff distance +* table_path = the path to the potential table +* BendingMode = the parameter defining the type of the bending potential for nanotubes: 0 - harmonic bending :ref:`(Srivastava) `, 1 - anharmonic potential of bending and bending-buckling :ref:`(Zhigilei1) ` +* TPMType = the parameter determining the type of the inter-tube interaction term: 0 - segment-segment approach, 1 - segment-chain approach :ref:`(Zhigilei2 `, :ref:`Zhigilei3) ` + +The segment-segment approach is approximately 5 times slower than segment-chain approximation. +The parameter BendingMode also affects the calculation of the inter-tube interaction term when TPMType = 1. In this case, when BendingMode = 1, each continuous chain of segments is additionally replaced by a number of sub-chains divided by bending buckling kinks. + +Examples +"""""""" + + +.. parsed-literal:: + + pair_style mesont/tpm 30.0 MESONT-TABTP_10_10.xrs 0 0 + +Description +""""""""""" + +The tubular potential model (TPM) force field is designed for mesoscopic +simulations of interacting flexible nanotubes. The force field is based on the +mesoscopic computational model suggested in Ref. :ref:`(Srivastava) `. +In this model, each nanotube is represented by a chain of mesoscopic elements +in the form of stretchable cylindrical segments, where each segment consists +of multiple atoms. Each nanotube is divided into segments by a sequence of +nodes placed on the nanotube centerline. This sequence of nodes determines the +spatial position of the cylindrical segments and defines the configuration of +the entire tube. + +The potential force field that controls the dynamic behavior of a system of +interacting nanotubes is given by the following equation defining the potential +energy of the system: + +.. math:: + + U = U_{str} + U_{bnd} + U_{vdW} + +where :math:`U_{str}` is the harmonic potential describing the stretching of nanotube +:ref:`(Srivastava) `, :math:`U_{bnd}` is the potential for nanotube bending +:ref:`(Srivastava) ` and bending-buckling :ref:`(Zhigilei1) `, and +:math:`U_{vdW}` is the potential describing van-der Waals interaction between nanotubes +:ref:`(Zhigilei2 `, :ref:`Zhigilei3) `. The stretching energy, :math:`U_{str}` , +is given by the sum of stretching energies of individual nanotube segments. +The bending energy, :math:`U_{bnd}` , is given by the sum of bending energies in all +internal nanotube nodes. The tube-tube interaction energy, :math:`U_{vdW}` , is calculated +based on the tubular potential method suggested in Ref. :ref:`(Zhigilei2) `. +The tubular potential method is briefly described below. + +The interaction between two straight nanotubes of arbitrary length and +orientation is described by the approximate tubular potential developed in +:ref:`(Zhigilei3) `. This potential approximates the results of direct +integration of carbon-carbon interatomic potential over the surfaces of the +interacting nanotubes, with the force sources homogeneously distributed over +the nanotube surfaces. The input data for calculation of tubular potentials +are partially tabulated. For single-walled CNTs of arbitrary chirality, the +tabulated potential data can be generated in the form of ASCII files +TPMSSTP.xrs and TPMA.xrs by the stand-alone code TMDPotGen included in the +tool directory of LAMMPS release. The potential provided with LAMMPS release, +MESONT-TABTP_10_10.xrs, is tabulated for (10,10) nanotubes. + +Calculations of the interaction between curved or bent nanotubes are performed +on either segment-segment or segment-chain basis. In the first case, activated +when parameter TPMType is equal to 0, the tubular potential is calculated for +each pair of interacting mesoscopic segments. In this case, however, small +potential barriers for inter-tube sliding are introduced. While relatively +small, these barriers are still larger than the ones that originate from the +atomic-scale corrugation in atomistic modeling of inter-tube interaction. The +latter are too weak to prevent room-temperature rearrangements of defect-free +CNT, while the artificial mesoscopic barriers due to the segment-segment +interaction can impede sliding of nanotubes with respect to each other and +affect the kinetics of structural rearrangements in a system of nanotubes at +moderate mesoscopic temperatures. In the second case, activated when parameter +TPMType is equal to 1, the inter-tube interaction term is calculated based on +the segment-chain approach. In this case, for each NT segment, the list of its +neighboring segments is divided into short continuous chains of segments +belonging to individual nanotubes. For each pair of a segment and a chain, the +curved chain is approximated by a straight equivalent nanotube based on the +weighted approach suggested in Ref. :ref:`(Zhigilei2) `. Finally, the +interaction between the segment and straight equivalent chain is calculated +based on the tubular potential. In this case, and in the absence of bending +buckling (i.e., when parameter BendingMode is equal to 0), the tubular +potential method ensures the absence of corrugation of the effective inter-tube +interaction potential for curved nanotubes and eliminates any barriers for the +inter-tube sliding. As a result, the tubular potential method can describe the +spontaneous self-assembly of nanotubes into continuous networks of bundles +:ref:`(Zhigilei1 `, :ref:`Zhigilei3) `. + + +---------- + + +The TMD force field has been used for generation of nanotube films, fibers, +and vertically aligned forests of nanotubes. Mesoscopic dynamic simulations +were used to prepare realistic structures of continuous networks of nanotube +bundles and to study their structural and mechanical properties +:ref:`(Zhigilei1 `, :ref:`Zhigilei3 `, :ref:`Zhigilei4 `, +:ref:`Zhigilei5 `, :ref:`Zhigilei6) `. With +additional models for heat transfer, this force filed was also used to +study the thermal transport properties of carbon nanotube films +:ref:`(Zhigilei7 `, :ref:`Zhigilei8 `, :ref:`Zhigilei8) `. +The methods for modeling of +the mechanical energy dissipation into heat (energy exchange between the +dynamic degrees of freedom of the mesoscopic model and the energy of atomic +vibrations that are not explicitly represented in the model) +:ref:`(Zhigilei10) ` and mesoscopic description of covalent cross-links +between nanotubes :ref:`(Banna) ` have also been developed but are not +included in this first release of the LAMMPS implementation of the force field. +Further details can be found in references provided below. + +The MESONT package also provides TMDGen code designed to generate initial samples +composed of straight and dispersed nanotubes of given chirality and length at a +given material density, which is available in tools directory. In the generated +samples, nanotubes are distributed with random positions and orientations. Both +periodic and free boundary conditions are available along each axis of the +system of coordinates. All parameters in the sample files generated with TMDGen +are given in metal :doc:`units `. + +Restrictions +"""""""""""" + + +This pair style is a part of the USER-MSEONT package, and it is only enabled if +LAMMPS is built with that package. See the :doc:`Build package ` +doc page for more information. + +This pair potential requires use of :doc:`mesont atomic style `. + +This pair potential requires the :doc:`newton ` setting to be "on" for +pair interactions. + +The cutoff distance should be set to be at least :math:`max\left[2L,\sqrt{L^2/2+(2R+T_{cut})^2}\right]` , +where L is the maximum segment length, R is the maximum tube radius, and +:math:`T_{cut}` = 10.2 A is the maximum distance between the surfaces of interacting +segments. Because of the use of extended chain concept at CNT ends, the recommended +cutoff is 3L. + +The MESONT-TABTP_10_10.xrs potential file provided with LAMMPS (see the +potentials directory) is parameterized for metal :doc:`units `. +You can use the carbon nanotube mesoscopic force field with any LAMMPS units, +but you would need to create your own TPMSSTP.xrs and TPMA.xrs potential files +with coefficients listed in appropriate units, if your simulation +does not use "metal" units. + +The chirality parameters set during system generation must match the values +specified during generation of the potential tables. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + +---------- + +.. _Srivastava: + +**(Srivastava)** Zhigilei, Wei, Srivastava, Phys. Rev. B 71, 165417 (2005). + +.. _Zhigilei1: + +**(Zhigilei1)** Volkov and Zhigilei, ACS Nano 4, 6187 (2010). + +.. _Zhigilei2: + +**(Zhigilei2)** Volkov, Simov, Zhigilei, ASME paper IMECE2008, 68021 (2008). + +.. _Zhigilei3: + +**(Zhigilei3)** Volkov, Zhigilei, J. Phys. Chem. C 114, 5513 (2010). + +.. _Zhigilei4: + +**(Zhigilei4)** Wittmaack, Banna, Volkov, Zhigilei, Carbon 130, 69 (2018). + +.. _Zhigilei5: + +**(Zhigilei5)** Wittmaack, Volkov, Zhigilei, Compos. Sci. Technol. 166, 66 (2018). + +.. _Zhigilei6: + +**(Zhigilei6)** Wittmaack, Volkov, Zhigilei, Carbon 143, 587 (2019). + +.. _Zhigilei7: + +**(Zhigilei7)** Volkov, Zhigilei, Phys. Rev. Lett. 104, 215902 (2010). + +.. _Zhigilei8: + +**(Zhigilei8)** Volkov, Shiga, Nicholson, Shiomi, Zhigilei, J. Appl. Phys. 111, 053501 (2012). + +.. _Zhigilei9: + +**(Zhigilei9)** Volkov, Zhigilei, Appl. Phys. Lett. 101, 043113 (2012). + +.. _Zhigilei10: + +**(Zhigilei10)** Jacobs, Nicholson, Zemer, Volkov, Zhigilei, Phys. Rev. B 86, 165414 (2012). + +.. _Banna: + +**(Banna)** Volkov, Banna, Comp. Mater. Sci. 176, 109410 (2020). + diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index f45c759b17..19983a19d9 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -245,6 +245,7 @@ accelerated styles exist. * :doc:`meam/sw/spline ` - splined version of MEAM with a Stillinger-Weber term * :doc:`mesocnt ` - mesoscale model for (carbon) nanotubes * :doc:`mgpt ` - simplified model generalized pseudopotential theory (MGPT) potential +* :doc:`mesont/tpm ` - nanotubes mesoscopic force field * :doc:`mie/cut ` - Mie potential * :doc:`mm3/switch3/coulgauss/long ` - smoothed MM3 vdW potential with Gaussian electrostatics * :doc:`momb ` - Many-Body Metal-Organic (MOMB) force field diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 5eb2ee323e..ee5974c1c4 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -65,6 +65,7 @@ Alejandre Aleksei alessandro Alessandro +Alexey ali aliceblue Allinger @@ -183,6 +184,7 @@ Balasubramanian Balatsky Ballenegger Bammann +Banna Barashev barostat Barostats @@ -204,6 +206,7 @@ bcolor bdiam bdw Beckman +behaviour Belak Bellott benchmarking @@ -339,6 +342,7 @@ cdennist cdof ceil Ceil +centerline centro centroid Centroid @@ -718,6 +722,7 @@ eatom Eb Eba Ebeling +ebend ebond ebook ebt @@ -839,6 +844,7 @@ Eshelby eshelby eskm esph +estretch esu esub esw @@ -850,6 +856,7 @@ ethernet etol etot etotal +etube Eulerian eulerian eulerimplicit @@ -1266,6 +1273,7 @@ interlayer intermolecular Interparticle interstitials +intertube Intr intra intralayer @@ -1426,6 +1434,7 @@ kk Klahn Klapp Kloss +Kloza kmax Kmax KMP @@ -1759,6 +1768,8 @@ meso mesocnt MESODPD mesodpd +MESONT +mesont mesoparticle mesoscale mesoscopic @@ -1933,9 +1944,12 @@ Nangletypes nano nanoindentation Nanoletters +nanomechanics nanometer nanometers nanoparticles +Nanotube +nanotube nanotubes Narulkar nasa @@ -2264,6 +2278,7 @@ Pettifor pfactor pgi ph +Philipp Phillpot Philos phiphi @@ -2642,6 +2657,7 @@ Schulten Schunk Schuring Schwen +screenshot screenshots Scripta sdk @@ -2687,10 +2703,12 @@ Shenderova Shi Shiga Shinoda +Shiomi shlib SHM shm shockvel +Shugaev si SiC Siepmann @@ -2771,6 +2789,7 @@ src srd sright Srinivasan +Srivastava Srolovitz srp srun @@ -2887,6 +2906,7 @@ tdamp tdpd tDPD Tdrude +Technol Telsa tempCorrCoeff templated @@ -2972,6 +2992,7 @@ Toukmaji Toxvaerd tpa tpc +tpm tptask tqx tqy @@ -3223,6 +3244,7 @@ Wildcard Wirnsberger wirtes witin +Wittmaack wn Wolde workflow @@ -3314,6 +3336,7 @@ ZBL Zc zcm Zeeman +Zemer Zepeda zflag Zhang diff --git a/examples/USER/mesont/C_10_10.mesocnt b/examples/USER/mesont/C_10_10.mesocnt new file mode 120000 index 0000000000..cddcea6613 --- /dev/null +++ b/examples/USER/mesont/C_10_10.mesocnt @@ -0,0 +1 @@ +../../../potentials/C_10_10.mesocnt \ No newline at end of file diff --git a/examples/USER/mesont/README b/examples/USER/mesont/README new file mode 100644 index 0000000000..ffbc667120 --- /dev/null +++ b/examples/USER/mesont/README @@ -0,0 +1,19 @@ +=== USER-MESONT examples === +=============================== + +The files in this folder provide examples of using the CNT +mesoscopic force field (USER-MESONT). + +Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu + +"bundle" is an example with a single bundle composed of 7 nanotubes +using the mesont/tpm pair style + +"film" is an example with a film composed of 396 200-nm-long +nanotubes (79596 nodes) using the mesont/tpm pair style + + +Contributing author: Philipp Kloza (U Cambridge), pak37@cam.ac.uk + +"cnt" is an example showing CNT aerogel formation +using the mesocnt pair style diff --git a/examples/USER/mesont/TABTP_10_10.mesont b/examples/USER/mesont/TABTP_10_10.mesont new file mode 120000 index 0000000000..99fb250140 --- /dev/null +++ b/examples/USER/mesont/TABTP_10_10.mesont @@ -0,0 +1 @@ +../../../potentials/TABTP_10_10.mesont \ No newline at end of file diff --git a/examples/USER/misc/mesocnt/cnt.data b/examples/USER/mesont/cnt.data similarity index 100% rename from examples/USER/misc/mesocnt/cnt.data rename to examples/USER/mesont/cnt.data diff --git a/examples/USER/mesont/data.bundle b/examples/USER/mesont/data.bundle new file mode 100644 index 0000000000..d392643327 --- /dev/null +++ b/examples/USER/mesont/data.bundle @@ -0,0 +1,93 @@ + + +77 atoms + +1 atom types + +-143.89 143.89 xlo xhi +-143.89 143.89 ylo yhi +0 220 zlo zhi + +Masses + +1 1.0 + +Atoms + +1 1 1 11 2 5860.43 6.785 20 0 0 0 0 0 0 0 +2 1 1 1 3 5860.43 6.785 20 0 0 0 20 0 0 0 +3 1 1 2 4 5860.43 6.785 20 0 0 0 40 0 0 0 +4 1 1 3 5 5860.43 6.785 20 0 0 0 60 0 0 0 +5 1 1 4 6 5860.43 6.785 20 0 0 0 80 0 0 0 +6 1 1 5 7 5860.43 6.785 20 0 0 0 100 0 0 0 +7 1 1 6 8 5860.43 6.785 20 0 0 0 120 0 0 0 +8 1 1 7 9 5860.43 6.785 20 0 0 0 140 0 0 0 +9 1 1 8 10 5860.43 6.785 20 0 0 0 160 0 0 0 +10 1 1 9 11 5860.43 6.785 20 0 0 0 180 0 0 0 +11 1 1 10 1 5860.43 6.785 20 0 0 0 200 0 0 0 +12 2 1 22 13 5860.43 6.785 20 0 16.6992 0 0 0 0 0 +13 2 1 12 14 5860.43 6.785 20 0 16.6992 0 20 0 0 0 +14 2 1 13 15 5860.43 6.785 20 0 16.6992 0 40 0 0 0 +15 2 1 14 16 5860.43 6.785 20 0 16.6992 0 60 0 0 0 +16 2 1 15 17 5860.43 6.785 20 0 16.6992 0 80 0 0 0 +17 2 1 16 18 5860.43 6.785 20 0 16.6992 0 100 0 0 0 +18 2 1 17 19 5860.43 6.785 20 0 16.6992 0 120 0 0 0 +19 2 1 18 20 5860.43 6.785 20 0 16.6992 0 140 0 0 0 +20 2 1 19 21 5860.43 6.785 20 0 16.6992 0 160 0 0 0 +21 2 1 20 22 5860.43 6.785 20 0 16.6992 0 180 0 0 0 +22 2 1 21 12 5860.43 6.785 20 0 16.6992 0 200 0 0 0 +23 3 1 33 24 5860.43 6.785 20 0 8.3496 14.4619 0 0 0 0 +24 3 1 23 25 5860.43 6.785 20 0 8.3496 14.4619 20 0 0 0 +25 3 1 24 26 5860.43 6.785 20 0 8.3496 14.4619 40 0 0 0 +26 3 1 25 27 5860.43 6.785 20 0 8.3496 14.4619 60 0 0 0 +27 3 1 26 28 5860.43 6.785 20 0 8.3496 14.4619 80 0 0 0 +28 3 1 27 29 5860.43 6.785 20 0 8.3496 14.4619 100 0 0 0 +29 3 1 28 30 5860.43 6.785 20 0 8.3496 14.4619 120 0 0 0 +30 3 1 29 31 5860.43 6.785 20 0 8.3496 14.4619 140 0 0 0 +31 3 1 30 32 5860.43 6.785 20 0 8.3496 14.4619 160 0 0 0 +32 3 1 31 33 5860.43 6.785 20 0 8.3496 14.4619 180 0 0 0 +33 3 1 32 23 5860.43 6.785 20 0 8.3496 14.4619 200 0 0 0 +34 4 1 44 35 5860.43 6.785 20 0 -8.3496 14.4619 0 0 0 0 +35 4 1 34 36 5860.43 6.785 20 0 -8.3496 14.4619 20 0 0 0 +36 4 1 35 37 5860.43 6.785 20 0 -8.3496 14.4619 40 0 0 0 +37 4 1 36 38 5860.43 6.785 20 0 -8.3496 14.4619 60 0 0 0 +38 4 1 37 39 5860.43 6.785 20 0 -8.3496 14.4619 80 0 0 0 +39 4 1 38 40 5860.43 6.785 20 0 -8.3496 14.4619 100 0 0 0 +40 4 1 39 41 5860.43 6.785 20 0 -8.3496 14.4619 120 0 0 0 +41 4 1 40 42 5860.43 6.785 20 0 -8.3496 14.4619 140 0 0 0 +42 4 1 41 43 5860.43 6.785 20 0 -8.3496 14.4619 160 0 0 0 +43 4 1 42 44 5860.43 6.785 20 0 -8.3496 14.4619 180 0 0 0 +44 4 1 43 34 5860.43 6.785 20 0 -8.3496 14.4619 200 0 0 0 +45 5 1 55 46 5860.43 6.785 20 0 -16.6992 0 0 0 0 0 +46 5 1 45 47 5860.43 6.785 20 0 -16.6992 0 20 0 0 0 +47 5 1 46 48 5860.43 6.785 20 0 -16.6992 0 40 0 0 0 +48 5 1 47 49 5860.43 6.785 20 0 -16.6992 0 60 0 0 0 +49 5 1 48 50 5860.43 6.785 20 0 -16.6992 0 80 0 0 0 +50 5 1 49 51 5860.43 6.785 20 0 -16.6992 0 100 0 0 0 +51 5 1 50 52 5860.43 6.785 20 0 -16.6992 0 120 0 0 0 +52 5 1 51 53 5860.43 6.785 20 0 -16.6992 0 140 0 0 0 +53 5 1 52 54 5860.43 6.785 20 0 -16.6992 0 160 0 0 0 +54 5 1 53 55 5860.43 6.785 20 0 -16.6992 0 180 0 0 0 +55 5 1 54 45 5860.43 6.785 20 0 -16.6992 0 200 0 0 0 +56 6 1 66 57 5860.43 6.785 20 0 -8.3496 -14.4619 0 0 0 0 +57 6 1 56 58 5860.43 6.785 20 0 -8.3496 -14.4619 20 0 0 0 +58 6 1 57 59 5860.43 6.785 20 0 -8.3496 -14.4619 40 0 0 0 +59 6 1 58 60 5860.43 6.785 20 0 -8.3496 -14.4619 60 0 0 0 +60 6 1 59 61 5860.43 6.785 20 0 -8.3496 -14.4619 80 0 0 0 +61 6 1 60 62 5860.43 6.785 20 0 -8.3496 -14.4619 100 0 0 0 +62 6 1 61 63 5860.43 6.785 20 0 -8.3496 -14.4619 120 0 0 0 +63 6 1 62 64 5860.43 6.785 20 0 -8.3496 -14.4619 140 0 0 0 +64 6 1 63 65 5860.43 6.785 20 0 -8.3496 -14.4619 160 0 0 0 +65 6 1 64 66 5860.43 6.785 20 0 -8.3496 -14.4619 180 0 0 0 +66 6 1 65 56 5860.43 6.785 20 0 -8.3496 -14.4619 200 0 0 0 +67 7 1 77 68 5860.43 6.785 20 0 8.3496 -14.4619 0 0 0 0 +68 7 1 67 69 5860.43 6.785 20 0 8.3496 -14.4619 20 0 0 0 +69 7 1 68 70 5860.43 6.785 20 0 8.3496 -14.4619 40 0 0 0 +70 7 1 69 71 5860.43 6.785 20 0 8.3496 -14.4619 60 0 0 0 +71 7 1 70 72 5860.43 6.785 20 0 8.3496 -14.4619 80 0 0 0 +72 7 1 71 73 5860.43 6.785 20 0 8.3496 -14.4619 100 0 0 0 +73 7 1 72 74 5860.43 6.785 20 0 8.3496 -14.4619 120 0 0 0 +74 7 1 73 75 5860.43 6.785 20 0 8.3496 -14.4619 140 0 0 0 +75 7 1 74 76 5860.43 6.785 20 0 8.3496 -14.4619 160 0 0 0 +76 7 1 75 77 5860.43 6.785 20 0 8.3496 -14.4619 180 0 0 0 +77 7 1 76 67 5860.43 6.785 20 0 8.3496 -14.4619 200 0 0 0 diff --git a/examples/USER/mesont/data.film b/examples/USER/mesont/data.film new file mode 100644 index 0000000000..2797b82f50 --- /dev/null +++ b/examples/USER/mesont/data.film @@ -0,0 +1,79612 @@ + + +79596 atoms + +1 atom types + +-2500 2500 xlo xhi +-2500 2500 ylo 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67.4349 1176.86 9.785 0 0 0 +1939 10 1 1938 1940 1952.04 6.785 10 0 73.0959 1185.11 9.785 0 0 0 +1940 10 1 1939 1941 1952.04 6.785 10 0 78.757 1193.35 9.785 0 0 0 +1941 10 1 1940 1942 1952.04 6.785 10 0 84.418 1201.59 9.785 0 0 0 +1942 10 1 1941 1943 1952.04 6.785 10 0 90.0791 1209.84 9.785 0 0 0 +1943 10 1 1942 1944 1952.04 6.785 10 0 95.7401 1218.08 9.785 0 0 0 +1944 10 1 1943 1945 1952.04 6.785 10 0 101.401 1226.32 9.785 0 0 0 +1945 10 1 1944 1946 1952.04 6.785 10 0 107.062 1234.57 9.785 0 0 0 +1946 10 1 1945 1947 1952.04 6.785 10 0 112.723 1242.81 9.785 0 0 0 +1947 10 1 1946 1948 1952.04 6.785 10 0 118.384 1251.05 9.785 0 0 0 +1948 10 1 1947 1949 1952.04 6.785 10 0 124.045 1259.3 9.785 0 0 0 +1949 10 1 1948 1950 1952.04 6.785 10 0 129.706 1267.54 9.785 0 0 0 +1950 10 1 1949 1951 1952.04 6.785 10 0 135.368 1275.78 9.785 0 0 0 +1951 10 1 1950 1952 1952.04 6.785 10 0 141.029 1284.03 9.785 0 0 0 +1952 10 1 1951 1953 1952.04 6.785 10 0 146.69 1292.27 9.785 0 0 0 +1953 10 1 1952 1954 1952.04 6.785 10 0 152.351 1300.51 9.785 0 0 0 +1954 10 1 1953 1955 1952.04 6.785 10 0 158.012 1308.76 9.785 0 0 0 +1955 10 1 1954 1956 1952.04 6.785 10 0 163.673 1317 9.785 0 0 0 +1956 10 1 1955 1957 1952.04 6.785 10 0 169.334 1325.24 9.785 0 0 0 +1957 10 1 1956 1958 1952.04 6.785 10 0 174.995 1333.49 9.785 0 0 0 +1958 10 1 1957 1959 1952.04 6.785 10 0 180.656 1341.73 9.785 0 0 0 +1959 10 1 1958 1960 1952.04 6.785 10 0 186.317 1349.97 9.785 0 0 0 +1960 10 1 1959 1961 1952.04 6.785 10 0 191.978 1358.22 9.785 0 0 0 +1961 10 1 1960 1962 1952.04 6.785 10 0 197.639 1366.46 9.785 0 0 0 +1962 10 1 1961 1963 1952.04 6.785 10 0 203.3 1374.7 9.785 0 0 0 +1963 10 1 1962 1964 1952.04 6.785 10 0 208.961 1382.95 9.785 0 0 0 +1964 10 1 1963 1965 1952.04 6.785 10 0 214.622 1391.19 9.785 0 0 0 +1965 10 1 1964 1966 1952.04 6.785 10 0 220.283 1399.43 9.785 0 0 0 +1966 10 1 1965 1967 1952.04 6.785 10 0 225.944 1407.68 9.785 0 0 0 +1967 10 1 1966 1968 1952.04 6.785 10 0 231.605 1415.92 9.785 0 0 0 +1968 10 1 1967 1969 1952.04 6.785 10 0 237.267 1424.16 9.785 0 0 0 +1969 10 1 1968 1970 1952.04 6.785 10 0 242.928 1432.41 9.785 0 0 0 +1970 10 1 1969 1971 1952.04 6.785 10 0 248.589 1440.65 9.785 0 0 0 +1971 10 1 1970 1972 1952.04 6.785 10 0 254.25 1448.89 9.785 0 0 0 +1972 10 1 1971 1973 1952.04 6.785 10 0 259.911 1457.14 9.785 0 0 0 +1973 10 1 1972 1974 1952.04 6.785 10 0 265.572 1465.38 9.785 0 0 0 +1974 10 1 1973 1975 1952.04 6.785 10 0 271.233 1473.62 9.785 0 0 0 +1975 10 1 1974 1976 1952.04 6.785 10 0 276.894 1481.87 9.785 0 0 0 +1976 10 1 1975 1977 1952.04 6.785 10 0 282.555 1490.11 9.785 0 0 0 +1977 10 1 1976 1978 1952.04 6.785 10 0 288.216 1498.35 9.785 0 0 0 +1978 10 1 1977 1979 1952.04 6.785 10 0 293.877 1506.6 9.785 0 0 0 +1979 10 1 1978 1980 1952.04 6.785 10 0 299.538 1514.84 9.785 0 0 0 +1980 10 1 1979 1981 1952.04 6.785 10 0 305.199 1523.08 9.785 0 0 0 +1981 10 1 1980 1982 1952.04 6.785 10 0 310.86 1531.33 9.785 0 0 0 +1982 10 1 1981 1983 1952.04 6.785 10 0 316.521 1539.57 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401.437 1663.22 9.785 0 0 0 +1998 10 1 1997 1999 1952.04 6.785 10 0 407.098 1671.46 9.785 0 0 0 +1999 10 1 1998 2000 1952.04 6.785 10 0 412.759 1679.71 9.785 0 0 0 +2000 10 1 1999 2001 1952.04 6.785 10 0 418.42 1687.95 9.785 0 0 0 +2001 10 1 2000 2002 1952.04 6.785 10 0 424.081 1696.19 9.785 0 0 0 +2002 10 1 2001 2003 1952.04 6.785 10 0 429.742 1704.44 9.785 0 0 0 +2003 10 1 2002 2004 1952.04 6.785 10 0 435.404 1712.68 9.785 0 0 0 +2004 10 1 2003 2005 1952.04 6.785 10 0 441.065 1720.92 9.785 0 0 0 +2005 10 1 2004 2006 1952.04 6.785 10 0 446.726 1729.17 9.785 0 0 0 +2006 10 1 2005 2007 1952.04 6.785 10 0 452.387 1737.41 9.785 0 0 0 +2007 10 1 2006 2008 1952.04 6.785 10 0 458.048 1745.65 9.785 0 0 0 +2008 10 1 2007 2009 1952.04 6.785 10 0 463.709 1753.9 9.785 0 0 0 +2009 10 1 2008 2010 1952.04 6.785 10 0 469.37 1762.14 9.785 0 0 0 +2010 10 1 2009 -1 976.018 6.785 0 0 475.031 1770.38 9.785 0 0 0 +2011 11 1 -1 2012 976.018 6.785 10 0 988.647 1137.86 9.785 0 0 0 +2012 11 1 2011 2013 1952.04 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20 1 3903 3905 1952.04 6.785 10 0 -368.374 2014.58 9.785 0 0 0 +3905 20 1 3904 3906 1952.04 6.785 10 0 -378.29 2013.28 9.785 0 0 0 +3906 20 1 3905 3907 1952.04 6.785 10 0 -388.205 2011.98 9.785 0 0 0 +3907 20 1 3906 3908 1952.04 6.785 10 0 -398.12 2010.69 9.785 0 0 0 +3908 20 1 3907 3909 1952.04 6.785 10 0 -408.036 2009.39 9.785 0 0 0 +3909 20 1 3908 3910 1952.04 6.785 10 0 -417.951 2008.09 9.785 0 0 0 +3910 20 1 3909 3911 1952.04 6.785 10 0 -427.866 2006.79 9.785 0 0 0 +3911 20 1 3910 3912 1952.04 6.785 10 0 -437.782 2005.49 9.785 0 0 0 +3912 20 1 3911 3913 1952.04 6.785 10 0 -447.697 2004.19 9.785 0 0 0 +3913 20 1 3912 3914 1952.04 6.785 10 0 -457.613 2002.9 9.785 0 0 0 +3914 20 1 3913 3915 1952.04 6.785 10 0 -467.528 2001.6 9.785 0 0 0 +3915 20 1 3914 3916 1952.04 6.785 10 0 -477.443 2000.3 9.785 0 0 0 +3916 20 1 3915 3917 1952.04 6.785 10 0 -487.359 1999 9.785 0 0 0 +3917 20 1 3916 3918 1952.04 6.785 10 0 -497.274 1997.7 9.785 0 0 0 +3918 20 1 3917 3919 1952.04 6.785 10 0 -507.189 1996.4 9.785 0 0 0 +3919 20 1 3918 3920 1952.04 6.785 10 0 -517.105 1995.11 9.785 0 0 0 +3920 20 1 3919 3921 1952.04 6.785 10 0 -527.02 1993.81 9.785 0 0 0 +3921 20 1 3920 3922 1952.04 6.785 10 0 -536.935 1992.51 9.785 0 0 0 +3922 20 1 3921 3923 1952.04 6.785 10 0 -546.851 1991.21 9.785 0 0 0 +3923 20 1 3922 3924 1952.04 6.785 10 0 -556.766 1989.91 9.785 0 0 0 +3924 20 1 3923 3925 1952.04 6.785 10 0 -566.682 1988.61 9.785 0 0 0 +3925 20 1 3924 3926 1952.04 6.785 10 0 -576.597 1987.32 9.785 0 0 0 +3926 20 1 3925 3927 1952.04 6.785 10 0 -586.512 1986.02 9.785 0 0 0 +3927 20 1 3926 3928 1952.04 6.785 10 0 -596.428 1984.72 9.785 0 0 0 +3928 20 1 3927 3929 1952.04 6.785 10 0 -606.343 1983.42 9.785 0 0 0 +3929 20 1 3928 3930 1952.04 6.785 10 0 -616.258 1982.12 9.785 0 0 0 +3930 20 1 3929 3931 1952.04 6.785 10 0 -626.174 1980.82 9.785 0 0 0 +3931 20 1 3930 3932 1952.04 6.785 10 0 -636.089 1979.53 9.785 0 0 0 +3932 20 1 3931 3933 1952.04 6.785 10 0 -646.004 1978.23 9.785 0 0 0 +3933 20 1 3932 3934 1952.04 6.785 10 0 -655.92 1976.93 9.785 0 0 0 +3934 20 1 3933 3935 1952.04 6.785 10 0 -665.835 1975.63 9.785 0 0 0 +3935 20 1 3934 3936 1952.04 6.785 10 0 -675.75 1974.33 9.785 0 0 0 +3936 20 1 3935 3937 1952.04 6.785 10 0 -685.666 1973.03 9.785 0 0 0 +3937 20 1 3936 3938 1952.04 6.785 10 0 -695.581 1971.74 9.785 0 0 0 +3938 20 1 3937 3939 1952.04 6.785 10 0 -705.497 1970.44 9.785 0 0 0 +3939 20 1 3938 3940 1952.04 6.785 10 0 -715.412 1969.14 9.785 0 0 0 +3940 20 1 3939 3941 1952.04 6.785 10 0 -725.327 1967.84 9.785 0 0 0 +3941 20 1 3940 3942 1952.04 6.785 10 0 -735.243 1966.54 9.785 0 0 0 +3942 20 1 3941 3943 1952.04 6.785 10 0 -745.158 1965.24 9.785 0 0 0 +3943 20 1 3942 3944 1952.04 6.785 10 0 -755.073 1963.95 9.785 0 0 0 +3944 20 1 3943 3945 1952.04 6.785 10 0 -764.989 1962.65 9.785 0 0 0 +3945 20 1 3944 3946 1952.04 6.785 10 0 -774.904 1961.35 9.785 0 0 0 +3946 20 1 3945 3947 1952.04 6.785 10 0 -784.819 1960.05 9.785 0 0 0 +3947 20 1 3946 3948 1952.04 6.785 10 0 -794.735 1958.75 9.785 0 0 0 +3948 20 1 3947 3949 1952.04 6.785 10 0 -804.65 1957.45 9.785 0 0 0 +3949 20 1 3948 3950 1952.04 6.785 10 0 -814.565 1956.16 9.785 0 0 0 +3950 20 1 3949 3951 1952.04 6.785 10 0 -824.481 1954.86 9.785 0 0 0 +3951 20 1 3950 3952 1952.04 6.785 10 0 -834.396 1953.56 9.785 0 0 0 +3952 20 1 3951 3953 1952.04 6.785 10 0 -844.312 1952.26 9.785 0 0 0 +3953 20 1 3952 3954 1952.04 6.785 10 0 -854.227 1950.96 9.785 0 0 0 +3954 20 1 3953 3955 1952.04 6.785 10 0 -864.142 1949.66 9.785 0 0 0 +3955 20 1 3954 3956 1952.04 6.785 10 0 -874.058 1948.37 9.785 0 0 0 +3956 20 1 3955 3957 1952.04 6.785 10 0 -883.973 1947.07 9.785 0 0 0 +3957 20 1 3956 3958 1952.04 6.785 10 0 -893.888 1945.77 9.785 0 0 0 +3958 20 1 3957 3959 1952.04 6.785 10 0 -903.804 1944.47 9.785 0 0 0 +3959 20 1 3958 3960 1952.04 6.785 10 0 -913.719 1943.17 9.785 0 0 0 +3960 20 1 3959 3961 1952.04 6.785 10 0 -923.634 1941.87 9.785 0 0 0 +3961 20 1 3960 3962 1952.04 6.785 10 0 -933.55 1940.58 9.785 0 0 0 +3962 20 1 3961 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12908 1952.04 6.785 10 0 -187.974 763.965 9.785 0 0 0 +12908 65 1 12907 12909 1952.04 6.785 10 0 -182.219 772.143 9.785 0 0 0 +12909 65 1 12908 12910 1952.04 6.785 10 0 -176.465 780.321 9.785 0 0 0 +12910 65 1 12909 12911 1952.04 6.785 10 0 -170.71 788.5 9.785 0 0 0 +12911 65 1 12910 12912 1952.04 6.785 10 0 -164.955 796.678 9.785 0 0 0 +12912 65 1 12911 12913 1952.04 6.785 10 0 -159.201 804.856 9.785 0 0 0 +12913 65 1 12912 12914 1952.04 6.785 10 0 -153.446 813.034 9.785 0 0 0 +12914 65 1 12913 12915 1952.04 6.785 10 0 -147.691 821.212 9.785 0 0 0 +12915 65 1 12914 12916 1952.04 6.785 10 0 -141.936 829.391 9.785 0 0 0 +12916 65 1 12915 12917 1952.04 6.785 10 0 -136.182 837.569 9.785 0 0 0 +12917 65 1 12916 12918 1952.04 6.785 10 0 -130.427 845.747 9.785 0 0 0 +12918 65 1 12917 12919 1952.04 6.785 10 0 -124.672 853.925 9.785 0 0 0 +12919 65 1 12918 12920 1952.04 6.785 10 0 -118.918 862.104 9.785 0 0 0 +12920 65 1 12919 12921 1952.04 6.785 10 0 -113.163 870.282 9.785 0 0 0 +12921 65 1 12920 12922 1952.04 6.785 10 0 -107.408 878.46 9.785 0 0 0 +12922 65 1 12921 12923 1952.04 6.785 10 0 -101.654 886.638 9.785 0 0 0 +12923 65 1 12922 12924 1952.04 6.785 10 0 -95.899 894.817 9.785 0 0 0 +12924 65 1 12923 12925 1952.04 6.785 10 0 -90.1443 902.995 9.785 0 0 0 +12925 65 1 12924 12926 1952.04 6.785 10 0 -84.3897 911.173 9.785 0 0 0 +12926 65 1 12925 12927 1952.04 6.785 10 0 -78.635 919.351 9.785 0 0 0 +12927 65 1 12926 12928 1952.04 6.785 10 0 -72.8803 927.53 9.785 0 0 0 +12928 65 1 12927 12929 1952.04 6.785 10 0 -67.1256 935.708 9.785 0 0 0 +12929 65 1 12928 12930 1952.04 6.785 10 0 -61.3709 943.886 9.785 0 0 0 +12930 65 1 12929 12931 1952.04 6.785 10 0 -55.6163 952.064 9.785 0 0 0 +12931 65 1 12930 12932 1952.04 6.785 10 0 -49.8616 960.243 9.785 0 0 0 +12932 65 1 12931 12933 1952.04 6.785 10 0 -44.1069 968.421 9.785 0 0 0 +12933 65 1 12932 12934 1952.04 6.785 10 0 -38.3522 976.599 9.785 0 0 0 +12934 65 1 12933 12935 1952.04 6.785 10 0 -32.5975 984.777 9.785 0 0 0 +12935 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12948 12950 1952.04 6.785 10 0 53.7227 1107.45 9.785 0 0 0 +12950 65 1 12949 12951 1952.04 6.785 10 0 59.4774 1115.63 9.785 0 0 0 +12951 65 1 12950 12952 1952.04 6.785 10 0 65.232 1123.81 9.785 0 0 0 +12952 65 1 12951 12953 1952.04 6.785 10 0 70.9867 1131.99 9.785 0 0 0 +12953 65 1 12952 12954 1952.04 6.785 10 0 76.7414 1140.16 9.785 0 0 0 +12954 65 1 12953 12955 1952.04 6.785 10 0 82.4961 1148.34 9.785 0 0 0 +12955 65 1 12954 12956 1952.04 6.785 10 0 88.2508 1156.52 9.785 0 0 0 +12956 65 1 12955 12957 1952.04 6.785 10 0 94.0054 1164.7 9.785 0 0 0 +12957 65 1 12956 12958 1952.04 6.785 10 0 99.7601 1172.88 9.785 0 0 0 +12958 65 1 12957 12959 1952.04 6.785 10 0 105.515 1181.06 9.785 0 0 0 +12959 65 1 12958 12960 1952.04 6.785 10 0 111.269 1189.23 9.785 0 0 0 +12960 65 1 12959 12961 1952.04 6.785 10 0 117.024 1197.41 9.785 0 0 0 +12961 65 1 12960 12962 1952.04 6.785 10 0 122.779 1205.59 9.785 0 0 0 +12962 65 1 12961 12963 1952.04 6.785 10 0 128.534 1213.77 9.785 0 0 0 +12963 65 1 12962 12964 1952.04 6.785 10 0 134.288 1221.95 9.785 0 0 0 +12964 65 1 12963 12965 1952.04 6.785 10 0 140.043 1230.12 9.785 0 0 0 +12965 65 1 12964 12966 1952.04 6.785 10 0 145.798 1238.3 9.785 0 0 0 +12966 65 1 12965 12967 1952.04 6.785 10 0 151.552 1246.48 9.785 0 0 0 +12967 65 1 12966 12968 1952.04 6.785 10 0 157.307 1254.66 9.785 0 0 0 +12968 65 1 12967 12969 1952.04 6.785 10 0 163.062 1262.84 9.785 0 0 0 +12969 65 1 12968 12970 1952.04 6.785 10 0 168.816 1271.02 9.785 0 0 0 +12970 65 1 12969 12971 1952.04 6.785 10 0 174.571 1279.19 9.785 0 0 0 +12971 65 1 12970 12972 1952.04 6.785 10 0 180.326 1287.37 9.785 0 0 0 +12972 65 1 12971 12973 1952.04 6.785 10 0 186.08 1295.55 9.785 0 0 0 +12973 65 1 12972 12974 1952.04 6.785 10 0 191.835 1303.73 9.785 0 0 0 +12974 65 1 12973 12975 1952.04 6.785 10 0 197.59 1311.91 9.785 0 0 0 +12975 65 1 12974 12976 1952.04 6.785 10 0 203.344 1320.09 9.785 0 0 0 +12976 65 1 12975 12977 1952.04 6.785 10 0 209.099 1328.26 9.785 0 0 0 +12977 65 1 12976 12978 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6.785 10 0 295.419 1450.94 9.785 0 0 0 +12992 65 1 12991 12993 1952.04 6.785 10 0 301.174 1459.12 9.785 0 0 0 +12993 65 1 12992 12994 1952.04 6.785 10 0 306.929 1467.29 9.785 0 0 0 +12994 65 1 12993 12995 1952.04 6.785 10 0 312.683 1475.47 9.785 0 0 0 +12995 65 1 12994 12996 1952.04 6.785 10 0 318.438 1483.65 9.785 0 0 0 +12996 65 1 12995 12997 1952.04 6.785 10 0 324.193 1491.83 9.785 0 0 0 +12997 65 1 12996 12998 1952.04 6.785 10 0 329.947 1500.01 9.785 0 0 0 +12998 65 1 12997 12999 1952.04 6.785 10 0 335.702 1508.18 9.785 0 0 0 +12999 65 1 12998 13000 1952.04 6.785 10 0 341.457 1516.36 9.785 0 0 0 +13000 65 1 12999 13001 1952.04 6.785 10 0 347.211 1524.54 9.785 0 0 0 +13001 65 1 13000 13002 1952.04 6.785 10 0 352.966 1532.72 9.785 0 0 0 +13002 65 1 13001 13003 1952.04 6.785 10 0 358.721 1540.9 9.785 0 0 0 +13003 65 1 13002 13004 1952.04 6.785 10 0 364.475 1549.08 9.785 0 0 0 +13004 65 1 13003 13005 1952.04 6.785 10 0 370.23 1557.25 9.785 0 0 0 +13005 65 1 13004 13006 1952.04 6.785 10 0 375.985 1565.43 9.785 0 0 0 +13006 65 1 13005 13007 1952.04 6.785 10 0 381.739 1573.61 9.785 0 0 0 +13007 65 1 13006 13008 1952.04 6.785 10 0 387.494 1581.79 9.785 0 0 0 +13008 65 1 13007 13009 1952.04 6.785 10 0 393.249 1589.97 9.785 0 0 0 +13009 65 1 13008 13010 1952.04 6.785 10 0 399.003 1598.15 9.785 0 0 0 +13010 65 1 13009 13011 1952.04 6.785 10 0 404.758 1606.32 9.785 0 0 0 +13011 65 1 13010 13012 1952.04 6.785 10 0 410.513 1614.5 9.785 0 0 0 +13012 65 1 13011 13013 1952.04 6.785 10 0 416.268 1622.68 9.785 0 0 0 +13013 65 1 13012 13014 1952.04 6.785 10 0 422.022 1630.86 9.785 0 0 0 +13014 65 1 13013 13015 1952.04 6.785 10 0 427.777 1639.04 9.785 0 0 0 +13015 65 1 13014 13016 1952.04 6.785 10 0 433.532 1647.21 9.785 0 0 0 +13016 65 1 13015 13017 1952.04 6.785 10 0 439.286 1655.39 9.785 0 0 0 +13017 65 1 13016 13018 1952.04 6.785 10 0 445.041 1663.57 9.785 0 0 0 +13018 65 1 13017 13019 1952.04 6.785 10 0 450.796 1671.75 9.785 0 0 0 +13019 65 1 13018 13020 1952.04 6.785 10 0 456.55 1679.93 9.785 0 0 0 +13020 65 1 13019 13021 1952.04 6.785 10 0 462.305 1688.11 9.785 0 0 0 +13021 65 1 13020 13022 1952.04 6.785 10 0 468.06 1696.28 9.785 0 0 0 +13022 65 1 13021 13023 1952.04 6.785 10 0 473.814 1704.46 9.785 0 0 0 +13023 65 1 13022 13024 1952.04 6.785 10 0 479.569 1712.64 9.785 0 0 0 +13024 65 1 13023 13025 1952.04 6.785 10 0 485.324 1720.82 9.785 0 0 0 +13025 65 1 13024 13026 1952.04 6.785 10 0 491.078 1729 9.785 0 0 0 +13026 65 1 13025 13027 1952.04 6.785 10 0 496.833 1737.18 9.785 0 0 0 +13027 65 1 13026 13028 1952.04 6.785 10 0 502.588 1745.35 9.785 0 0 0 +13028 65 1 13027 13029 1952.04 6.785 10 0 508.342 1753.53 9.785 0 0 0 +13029 65 1 13028 13030 1952.04 6.785 10 0 514.097 1761.71 9.785 0 0 0 +13030 65 1 13029 13031 1952.04 6.785 10 0 519.852 1769.89 9.785 0 0 0 +13031 65 1 13030 13032 1952.04 6.785 10 0 525.606 1778.07 9.785 0 0 0 +13032 65 1 13031 13033 1952.04 6.785 10 0 531.361 1786.25 9.785 0 0 0 +13033 65 1 13032 13034 1952.04 6.785 10 0 537.116 1794.42 9.785 0 0 0 +13034 65 1 13033 13035 1952.04 6.785 10 0 542.87 1802.6 9.785 0 0 0 +13035 65 1 13034 13036 1952.04 6.785 10 0 548.625 1810.78 9.785 0 0 0 +13036 65 1 13035 13037 1952.04 6.785 10 0 554.38 1818.96 9.785 0 0 0 +13037 65 1 13036 13038 1952.04 6.785 10 0 560.135 1827.14 9.785 0 0 0 +13038 65 1 13037 13039 1952.04 6.785 10 0 565.889 1835.31 9.785 0 0 0 +13039 65 1 13038 13040 1952.04 6.785 10 0 571.644 1843.49 9.785 0 0 0 +13040 65 1 13039 13041 1952.04 6.785 10 0 577.399 1851.67 9.785 0 0 0 +13041 65 1 13040 13042 1952.04 6.785 10 0 583.153 1859.85 9.785 0 0 0 +13042 65 1 13041 13043 1952.04 6.785 10 0 588.908 1868.03 9.785 0 0 0 +13043 65 1 13042 13044 1952.04 6.785 10 0 594.663 1876.21 9.785 0 0 0 +13044 65 1 13043 13045 1952.04 6.785 10 0 600.417 1884.38 9.785 0 0 0 +13045 65 1 13044 13046 1952.04 6.785 10 0 606.172 1892.56 9.785 0 0 0 +13046 65 1 13045 13047 1952.04 6.785 10 0 611.927 1900.74 9.785 0 0 0 +13047 65 1 13046 13048 1952.04 6.785 10 0 617.681 1908.92 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995.608 576.891 26.355 0 0 0 +14493 73 1 14492 14494 1952.04 6.785 10 0 988.499 569.858 26.355 0 0 0 +14494 73 1 14493 14495 1952.04 6.785 10 0 981.391 562.824 26.355 0 0 0 +14495 73 1 14494 14496 1952.04 6.785 10 0 974.282 555.791 26.355 0 0 0 +14496 73 1 14495 14497 1952.04 6.785 10 0 967.173 548.758 26.355 0 0 0 +14497 73 1 14496 14498 1952.04 6.785 10 0 960.065 541.725 26.355 0 0 0 +14498 73 1 14497 14499 1952.04 6.785 10 0 952.956 534.691 26.355 0 0 0 +14499 73 1 14498 14500 1952.04 6.785 10 0 945.847 527.658 26.355 0 0 0 +14500 73 1 14499 14501 1952.04 6.785 10 0 938.738 520.625 26.355 0 0 0 +14501 73 1 14500 14502 1952.04 6.785 10 0 931.63 513.592 26.355 0 0 0 +14502 73 1 14501 14503 1952.04 6.785 10 0 924.521 506.558 26.355 0 0 0 +14503 73 1 14502 14504 1952.04 6.785 10 0 917.412 499.525 26.355 0 0 0 +14504 73 1 14503 14505 1952.04 6.785 10 0 910.304 492.492 26.355 0 0 0 +14505 73 1 14504 14506 1952.04 6.785 10 0 903.195 485.459 26.355 0 0 0 +14506 73 1 14505 14507 1952.04 6.785 10 0 896.086 478.425 26.355 0 0 0 +14507 73 1 14506 14508 1952.04 6.785 10 0 888.978 471.392 26.355 0 0 0 +14508 73 1 14507 14509 1952.04 6.785 10 0 881.869 464.359 26.355 0 0 0 +14509 73 1 14508 14510 1952.04 6.785 10 0 874.76 457.326 26.355 0 0 0 +14510 73 1 14509 14511 1952.04 6.785 10 0 867.652 450.292 26.355 0 0 0 +14511 73 1 14510 14512 1952.04 6.785 10 0 860.543 443.259 26.355 0 0 0 +14512 73 1 14511 14513 1952.04 6.785 10 0 853.434 436.226 26.355 0 0 0 +14513 73 1 14512 14514 1952.04 6.785 10 0 846.325 429.193 26.355 0 0 0 +14514 73 1 14513 14515 1952.04 6.785 10 0 839.217 422.16 26.355 0 0 0 +14515 73 1 14514 14516 1952.04 6.785 10 0 832.108 415.126 26.355 0 0 0 +14516 73 1 14515 14517 1952.04 6.785 10 0 824.999 408.093 26.355 0 0 0 +14517 73 1 14516 14518 1952.04 6.785 10 0 817.891 401.06 26.355 0 0 0 +14518 73 1 14517 14519 1952.04 6.785 10 0 810.782 394.027 26.355 0 0 0 +14519 73 1 14518 14520 1952.04 6.785 10 0 803.673 386.993 26.355 0 0 0 +14520 73 1 14519 14521 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14547 14549 1952.04 6.785 10 0 597.521 183.029 26.355 0 0 0 +14549 73 1 14548 14550 1952.04 6.785 10 0 590.413 175.996 26.355 0 0 0 +14550 73 1 14549 14551 1952.04 6.785 10 0 583.304 168.963 26.355 0 0 0 +14551 73 1 14550 14552 1952.04 6.785 10 0 576.195 161.93 26.355 0 0 0 +14552 73 1 14551 14553 1952.04 6.785 10 0 569.086 154.896 26.355 0 0 0 +14553 73 1 14552 14554 1952.04 6.785 10 0 561.978 147.863 26.355 0 0 0 +14554 73 1 14553 14555 1952.04 6.785 10 0 554.869 140.83 26.355 0 0 0 +14555 73 1 14554 14556 1952.04 6.785 10 0 547.76 133.797 26.355 0 0 0 +14556 73 1 14555 14557 1952.04 6.785 10 0 540.652 126.763 26.355 0 0 0 +14557 73 1 14556 14558 1952.04 6.785 10 0 533.543 119.73 26.355 0 0 0 +14558 73 1 14557 14559 1952.04 6.785 10 0 526.434 112.697 26.355 0 0 0 +14559 73 1 14558 14560 1952.04 6.785 10 0 519.326 105.664 26.355 0 0 0 +14560 73 1 14559 14561 1952.04 6.785 10 0 512.217 98.6303 26.355 0 0 0 +14561 73 1 14560 14562 1952.04 6.785 10 0 505.108 91.5971 26.355 0 0 0 +14562 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0 687.587 692.59 26.355 0 0 0 +14686 74 1 14685 14687 1952.04 6.785 10 0 679.35 698.261 26.355 0 0 0 +14687 74 1 14686 14688 1952.04 6.785 10 0 671.113 703.932 26.355 0 0 0 +14688 74 1 14687 14689 1952.04 6.785 10 0 662.877 709.602 26.355 0 0 0 +14689 74 1 14688 14690 1952.04 6.785 10 0 654.64 715.273 26.355 0 0 0 +14690 74 1 14689 14691 1952.04 6.785 10 0 646.403 720.944 26.355 0 0 0 +14691 74 1 14690 14692 1952.04 6.785 10 0 638.167 726.615 26.355 0 0 0 +14692 74 1 14691 14693 1952.04 6.785 10 0 629.93 732.285 26.355 0 0 0 +14693 74 1 14692 14694 1952.04 6.785 10 0 621.693 737.956 26.355 0 0 0 +14694 74 1 14693 14695 1952.04 6.785 10 0 613.457 743.627 26.355 0 0 0 +14695 74 1 14694 14696 1952.04 6.785 10 0 605.22 749.297 26.355 0 0 0 +14696 74 1 14695 14697 1952.04 6.785 10 0 596.983 754.968 26.355 0 0 0 +14697 74 1 14696 14698 1952.04 6.785 10 0 588.747 760.639 26.355 0 0 0 +14698 74 1 14697 14699 1952.04 6.785 10 0 580.51 766.31 26.355 0 0 0 +14699 74 1 14698 14700 1952.04 6.785 10 0 572.273 771.98 26.355 0 0 0 +14700 74 1 14699 14701 1952.04 6.785 10 0 564.037 777.651 26.355 0 0 0 +14701 74 1 14700 14702 1952.04 6.785 10 0 555.8 783.322 26.355 0 0 0 +14702 74 1 14701 14703 1952.04 6.785 10 0 547.563 788.992 26.355 0 0 0 +14703 74 1 14702 14704 1952.04 6.785 10 0 539.326 794.663 26.355 0 0 0 +14704 74 1 14703 14705 1952.04 6.785 10 0 531.09 800.334 26.355 0 0 0 +14705 74 1 14704 14706 1952.04 6.785 10 0 522.853 806.005 26.355 0 0 0 +14706 74 1 14705 14707 1952.04 6.785 10 0 514.616 811.675 26.355 0 0 0 +14707 74 1 14706 14708 1952.04 6.785 10 0 506.38 817.346 26.355 0 0 0 +14708 74 1 14707 14709 1952.04 6.785 10 0 498.143 823.017 26.355 0 0 0 +14709 74 1 14708 14710 1952.04 6.785 10 0 489.906 828.687 26.355 0 0 0 +14710 74 1 14709 14711 1952.04 6.785 10 0 481.67 834.358 26.355 0 0 0 +14711 74 1 14710 14712 1952.04 6.785 10 0 473.433 840.029 26.355 0 0 0 +14712 74 1 14711 14713 1952.04 6.785 10 0 465.196 845.7 26.355 0 0 0 +14713 74 1 14712 14714 1952.04 6.785 10 0 456.96 851.37 26.355 0 0 0 +14714 74 1 14713 14715 1952.04 6.785 10 0 448.723 857.041 26.355 0 0 0 +14715 74 1 14714 14716 1952.04 6.785 10 0 440.486 862.712 26.355 0 0 0 +14716 74 1 14715 14717 1952.04 6.785 10 0 432.25 868.383 26.355 0 0 0 +14717 74 1 14716 14718 1952.04 6.785 10 0 424.013 874.053 26.355 0 0 0 +14718 74 1 14717 14719 1952.04 6.785 10 0 415.776 879.724 26.355 0 0 0 +14719 74 1 14718 14720 1952.04 6.785 10 0 407.54 885.395 26.355 0 0 0 +14720 74 1 14719 14721 1952.04 6.785 10 0 399.303 891.065 26.355 0 0 0 +14721 74 1 14720 14722 1952.04 6.785 10 0 391.066 896.736 26.355 0 0 0 +14722 74 1 14721 14723 1952.04 6.785 10 0 382.83 902.407 26.355 0 0 0 +14723 74 1 14722 14724 1952.04 6.785 10 0 374.593 908.078 26.355 0 0 0 +14724 74 1 14723 14725 1952.04 6.785 10 0 366.356 913.748 26.355 0 0 0 +14725 74 1 14724 14726 1952.04 6.785 10 0 358.119 919.419 26.355 0 0 0 +14726 74 1 14725 14727 1952.04 6.785 10 0 349.883 925.09 26.355 0 0 0 +14727 74 1 14726 14728 1952.04 6.785 10 0 341.646 930.76 26.355 0 0 0 +14728 74 1 14727 14729 1952.04 6.785 10 0 333.409 936.431 26.355 0 0 0 +14729 74 1 14728 14730 1952.04 6.785 10 0 325.173 942.102 26.355 0 0 0 +14730 74 1 14729 14731 1952.04 6.785 10 0 316.936 947.773 26.355 0 0 0 +14731 74 1 14730 14732 1952.04 6.785 10 0 308.699 953.443 26.355 0 0 0 +14732 74 1 14731 14733 1952.04 6.785 10 0 300.463 959.114 26.355 0 0 0 +14733 74 1 14732 14734 1952.04 6.785 10 0 292.226 964.785 26.355 0 0 0 +14734 74 1 14733 14735 1952.04 6.785 10 0 283.989 970.455 26.355 0 0 0 +14735 74 1 14734 14736 1952.04 6.785 10 0 275.753 976.126 26.355 0 0 0 +14736 74 1 14735 14737 1952.04 6.785 10 0 267.516 981.797 26.355 0 0 0 +14737 74 1 14736 14738 1952.04 6.785 10 0 259.279 987.468 26.355 0 0 0 +14738 74 1 14737 14739 1952.04 6.785 10 0 251.043 993.138 26.355 0 0 0 +14739 74 1 14738 14740 1952.04 6.785 10 0 242.806 998.809 26.355 0 0 0 +14740 74 1 14739 14741 1952.04 6.785 10 0 234.569 1004.48 26.355 0 0 0 +14741 74 1 14740 14742 1952.04 6.785 10 0 226.333 1010.15 26.355 0 0 0 +14742 74 1 14741 14743 1952.04 6.785 10 0 218.096 1015.82 26.355 0 0 0 +14743 74 1 14742 14744 1952.04 6.785 10 0 209.859 1021.49 26.355 0 0 0 +14744 74 1 14743 14745 1952.04 6.785 10 0 201.622 1027.16 26.355 0 0 0 +14745 74 1 14744 14746 1952.04 6.785 10 0 193.386 1032.83 26.355 0 0 0 +14746 74 1 14745 14747 1952.04 6.785 10 0 185.149 1038.5 26.355 0 0 0 +14747 74 1 14746 14748 1952.04 6.785 10 0 176.912 1044.17 26.355 0 0 0 +14748 74 1 14747 14749 1952.04 6.785 10 0 168.676 1049.85 26.355 0 0 0 +14749 74 1 14748 14750 1952.04 6.785 10 0 160.439 1055.52 26.355 0 0 0 +14750 74 1 14749 14751 1952.04 6.785 10 0 152.202 1061.19 26.355 0 0 0 +14751 74 1 14750 14752 1952.04 6.785 10 0 143.966 1066.86 26.355 0 0 0 +14752 74 1 14751 14753 1952.04 6.785 10 0 135.729 1072.53 26.355 0 0 0 +14753 74 1 14752 14754 1952.04 6.785 10 0 127.492 1078.2 26.355 0 0 0 +14754 74 1 14753 14755 1952.04 6.785 10 0 119.256 1083.87 26.355 0 0 0 +14755 74 1 14754 14756 1952.04 6.785 10 0 111.019 1089.54 26.355 0 0 0 +14756 74 1 14755 14757 1952.04 6.785 10 0 102.782 1095.21 26.355 0 0 0 +14757 74 1 14756 14758 1952.04 6.785 10 0 94.5456 1100.88 26.355 0 0 0 +14758 74 1 14757 14759 1952.04 6.785 10 0 86.3089 1106.55 26.355 0 0 0 +14759 74 1 14758 14760 1952.04 6.785 10 0 78.0723 1112.22 26.355 0 0 0 +14760 74 1 14759 14761 1952.04 6.785 10 0 69.8356 1117.89 26.355 0 0 0 +14761 74 1 14760 14762 1952.04 6.785 10 0 61.5989 1123.56 26.355 0 0 0 +14762 74 1 14761 14763 1952.04 6.785 10 0 53.3622 1129.24 26.355 0 0 0 +14763 74 1 14762 14764 1952.04 6.785 10 0 45.1255 1134.91 26.355 0 0 0 +14764 74 1 14763 14765 1952.04 6.785 10 0 36.8889 1140.58 26.355 0 0 0 +14765 74 1 14764 14766 1952.04 6.785 10 0 28.6522 1146.25 26.355 0 0 0 +14766 74 1 14765 14767 1952.04 6.785 10 0 20.4155 1151.92 26.355 0 0 0 +14767 74 1 14766 14768 1952.04 6.785 10 0 12.1788 1157.59 26.355 0 0 0 +14768 74 1 14767 14769 1952.04 6.785 10 0 3.94212 1163.26 26.355 0 0 0 +14769 74 1 14768 14770 1952.04 6.785 10 0 -4.29456 1168.93 26.355 0 0 0 +14770 74 1 14769 14771 1952.04 6.785 10 0 -12.5312 1174.6 26.355 0 0 0 +14771 74 1 14770 14772 1952.04 6.785 10 0 -20.7679 1180.27 26.355 0 0 0 +14772 74 1 14771 14773 1952.04 6.785 10 0 -29.0046 1185.94 26.355 0 0 0 +14773 74 1 14772 14774 1952.04 6.785 10 0 -37.2413 1191.61 26.355 0 0 0 +14774 74 1 14773 14775 1952.04 6.785 10 0 -45.478 1197.28 26.355 0 0 0 +14775 74 1 14774 14776 1952.04 6.785 10 0 -53.7147 1202.95 26.355 0 0 0 +14776 74 1 14775 14777 1952.04 6.785 10 0 -61.9513 1208.63 26.355 0 0 0 +14777 74 1 14776 14778 1952.04 6.785 10 0 -70.188 1214.3 26.355 0 0 0 +14778 74 1 14777 14779 1952.04 6.785 10 0 -78.4247 1219.97 26.355 0 0 0 +14779 74 1 14778 14780 1952.04 6.785 10 0 -86.6614 1225.64 26.355 0 0 0 +14780 74 1 14779 14781 1952.04 6.785 10 0 -94.8981 1231.31 26.355 0 0 0 +14781 74 1 14780 14782 1952.04 6.785 10 0 -103.135 1236.98 26.355 0 0 0 +14782 74 1 14781 14783 1952.04 6.785 10 0 -111.371 1242.65 26.355 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14811 1952.04 6.785 10 0 -341.999 1401.43 26.355 0 0 0 +14811 74 1 14810 14812 1952.04 6.785 10 0 -350.235 1407.1 26.355 0 0 0 +14812 74 1 14811 14813 1952.04 6.785 10 0 -358.472 1412.77 26.355 0 0 0 +14813 74 1 14812 14814 1952.04 6.785 10 0 -366.709 1418.44 26.355 0 0 0 +14814 74 1 14813 14815 1952.04 6.785 10 0 -374.945 1424.11 26.355 0 0 0 +14815 74 1 14814 14816 1952.04 6.785 10 0 -383.182 1429.78 26.355 0 0 0 +14816 74 1 14815 14817 1952.04 6.785 10 0 -391.419 1435.45 26.355 0 0 0 +14817 74 1 14816 14818 1952.04 6.785 10 0 -399.655 1441.13 26.355 0 0 0 +14818 74 1 14817 14819 1952.04 6.785 10 0 -407.892 1446.8 26.355 0 0 0 +14819 74 1 14818 14820 1952.04 6.785 10 0 -416.129 1452.47 26.355 0 0 0 +14820 74 1 14819 14821 1952.04 6.785 10 0 -424.365 1458.14 26.355 0 0 0 +14821 74 1 14820 14822 1952.04 6.785 10 0 -432.602 1463.81 26.355 0 0 0 +14822 74 1 14821 14823 1952.04 6.785 10 0 -440.839 1469.48 26.355 0 0 0 +14823 74 1 14822 14824 1952.04 6.785 10 0 -449.075 1475.15 26.355 0 0 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1554.54 26.355 0 0 0 +14838 74 1 14837 14839 1952.04 6.785 10 0 -572.626 1560.21 26.355 0 0 0 +14839 74 1 14838 14840 1952.04 6.785 10 0 -580.862 1565.88 26.355 0 0 0 +14840 74 1 14839 14841 1952.04 6.785 10 0 -589.099 1571.55 26.355 0 0 0 +14841 74 1 14840 14842 1952.04 6.785 10 0 -597.336 1577.22 26.355 0 0 0 +14842 74 1 14841 14843 1952.04 6.785 10 0 -605.572 1582.89 26.355 0 0 0 +14843 74 1 14842 14844 1952.04 6.785 10 0 -613.809 1588.56 26.355 0 0 0 +14844 74 1 14843 14845 1952.04 6.785 10 0 -622.046 1594.23 26.355 0 0 0 +14845 74 1 14844 14846 1952.04 6.785 10 0 -630.282 1599.91 26.355 0 0 0 +14846 74 1 14845 14847 1952.04 6.785 10 0 -638.519 1605.58 26.355 0 0 0 +14847 74 1 14846 14848 1952.04 6.785 10 0 -646.756 1611.25 26.355 0 0 0 +14848 74 1 14847 14849 1952.04 6.785 10 0 -654.992 1616.92 26.355 0 0 0 +14849 74 1 14848 14850 1952.04 6.785 10 0 -663.229 1622.59 26.355 0 0 0 +14850 74 1 14849 14851 1952.04 6.785 10 0 -671.466 1628.26 26.355 0 0 0 +14851 74 1 14850 14852 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524.625 1945.37 26.355 0 0 0 +16794 84 1 16793 16795 1952.04 6.785 10 0 534.047 1942.02 26.355 0 0 0 +16795 84 1 16794 16796 1952.04 6.785 10 0 543.47 1938.67 26.355 0 0 0 +16796 84 1 16795 16797 1952.04 6.785 10 0 552.893 1935.32 26.355 0 0 0 +16797 84 1 16796 16798 1952.04 6.785 10 0 562.316 1931.98 26.355 0 0 0 +16798 84 1 16797 16799 1952.04 6.785 10 0 571.738 1928.63 26.355 0 0 0 +16799 84 1 16798 16800 1952.04 6.785 10 0 581.161 1925.28 26.355 0 0 0 +16800 84 1 16799 16801 1952.04 6.785 10 0 590.584 1921.93 26.355 0 0 0 +16801 84 1 16800 16802 1952.04 6.785 10 0 600.007 1918.58 26.355 0 0 0 +16802 84 1 16801 16803 1952.04 6.785 10 0 609.429 1915.23 26.355 0 0 0 +16803 84 1 16802 16804 1952.04 6.785 10 0 618.852 1911.89 26.355 0 0 0 +16804 84 1 16803 16805 1952.04 6.785 10 0 628.275 1908.54 26.355 0 0 0 +16805 84 1 16804 16806 1952.04 6.785 10 0 637.698 1905.19 26.355 0 0 0 +16806 84 1 16805 16807 1952.04 6.785 10 0 647.12 1901.84 26.355 0 0 0 +16807 84 1 16806 16808 1952.04 6.785 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17867 17869 1952.04 6.785 10 0 2398.34 1541.58 26.355 0 0 0 +17869 89 1 17868 17870 1952.04 6.785 10 0 2405.26 1548.79 26.355 0 0 0 +17870 89 1 17869 17871 1952.04 6.785 10 0 2412.18 1556.01 26.355 0 0 0 +17871 89 1 17870 17872 1952.04 6.785 10 0 2419.1 1563.23 26.355 0 0 0 +17872 89 1 17871 17873 1952.04 6.785 10 0 2426.02 1570.45 26.355 0 0 0 +17873 89 1 17872 17874 1952.04 6.785 10 0 2432.94 1577.67 26.355 0 0 0 +17874 89 1 17873 17875 1952.04 6.785 10 0 2439.86 1584.88 26.355 0 0 0 +17875 89 1 17874 17876 1952.04 6.785 10 0 2446.78 1592.1 26.355 0 0 0 +17876 89 1 17875 17877 1952.04 6.785 10 0 2453.7 1599.32 26.355 0 0 0 +17877 89 1 17876 17878 1952.04 6.785 10 0 2460.63 1606.54 26.355 0 0 0 +17878 89 1 17877 17879 1952.04 6.785 10 0 2467.55 1613.76 26.355 0 0 0 +17879 89 1 17878 17880 1952.04 6.785 10 0 2474.47 1620.97 26.355 0 0 0 +17880 89 1 17879 17881 1952.04 6.785 10 0 2481.39 1628.19 26.355 0 0 0 +17881 89 1 17880 17882 1952.04 6.785 10 0 2488.31 1635.41 26.355 0 0 0 +17882 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2057.66 26.355 0 0 0 +17910 90 1 17909 17911 1952.04 6.785 10 0 -468.298 2052.2 26.355 0 0 0 +17911 90 1 17910 17912 1952.04 6.785 10 0 -459.923 2046.73 26.355 0 0 0 +17912 90 1 17911 17913 1952.04 6.785 10 0 -451.548 2041.27 26.355 0 0 0 +17913 90 1 17912 17914 1952.04 6.785 10 0 -443.173 2035.8 26.355 0 0 0 +17914 90 1 17913 17915 1952.04 6.785 10 0 -434.798 2030.34 26.355 0 0 0 +17915 90 1 17914 17916 1952.04 6.785 10 0 -426.423 2024.87 26.355 0 0 0 +17916 90 1 17915 17917 1952.04 6.785 10 0 -418.048 2019.41 26.355 0 0 0 +17917 90 1 17916 17918 1952.04 6.785 10 0 -409.673 2013.95 26.355 0 0 0 +17918 90 1 17917 17919 1952.04 6.785 10 0 -401.297 2008.48 26.355 0 0 0 +17919 90 1 17918 17920 1952.04 6.785 10 0 -392.922 2003.02 26.355 0 0 0 +17920 90 1 17919 17921 1952.04 6.785 10 0 -384.547 1997.55 26.355 0 0 0 +17921 90 1 17920 17922 1952.04 6.785 10 0 -376.172 1992.09 26.355 0 0 0 +17922 90 1 17921 17923 1952.04 6.785 10 0 -367.797 1986.62 26.355 0 0 0 +17923 90 1 17922 17924 1952.04 6.785 10 0 -359.422 1981.16 26.355 0 0 0 +17924 90 1 17923 17925 1952.04 6.785 10 0 -351.047 1975.7 26.355 0 0 0 +17925 90 1 17924 17926 1952.04 6.785 10 0 -342.672 1970.23 26.355 0 0 0 +17926 90 1 17925 17927 1952.04 6.785 10 0 -334.297 1964.77 26.355 0 0 0 +17927 90 1 17926 17928 1952.04 6.785 10 0 -325.922 1959.3 26.355 0 0 0 +17928 90 1 17927 17929 1952.04 6.785 10 0 -317.547 1953.84 26.355 0 0 0 +17929 90 1 17928 17930 1952.04 6.785 10 0 -309.172 1948.37 26.355 0 0 0 +17930 90 1 17929 17931 1952.04 6.785 10 0 -300.797 1942.91 26.355 0 0 0 +17931 90 1 17930 17932 1952.04 6.785 10 0 -292.422 1937.45 26.355 0 0 0 +17932 90 1 17931 17933 1952.04 6.785 10 0 -284.047 1931.98 26.355 0 0 0 +17933 90 1 17932 17934 1952.04 6.785 10 0 -275.672 1926.52 26.355 0 0 0 +17934 90 1 17933 17935 1952.04 6.785 10 0 -267.297 1921.05 26.355 0 0 0 +17935 90 1 17934 17936 1952.04 6.785 10 0 -258.922 1915.59 26.355 0 0 0 +17936 90 1 17935 17937 1952.04 6.785 10 0 -250.546 1910.12 26.355 0 0 0 +17937 90 1 17936 17938 1952.04 6.785 10 0 -242.171 1904.66 26.355 0 0 0 +17938 90 1 17937 17939 1952.04 6.785 10 0 -233.796 1899.2 26.355 0 0 0 +17939 90 1 17938 17940 1952.04 6.785 10 0 -225.421 1893.73 26.355 0 0 0 +17940 90 1 17939 17941 1952.04 6.785 10 0 -217.046 1888.27 26.355 0 0 0 +17941 90 1 17940 17942 1952.04 6.785 10 0 -208.671 1882.8 26.355 0 0 0 +17942 90 1 17941 17943 1952.04 6.785 10 0 -200.296 1877.34 26.355 0 0 0 +17943 90 1 17942 17944 1952.04 6.785 10 0 -191.921 1871.87 26.355 0 0 0 +17944 90 1 17943 17945 1952.04 6.785 10 0 -183.546 1866.41 26.355 0 0 0 +17945 90 1 17944 17946 1952.04 6.785 10 0 -175.171 1860.95 26.355 0 0 0 +17946 90 1 17945 17947 1952.04 6.785 10 0 -166.796 1855.48 26.355 0 0 0 +17947 90 1 17946 17948 1952.04 6.785 10 0 -158.421 1850.02 26.355 0 0 0 +17948 90 1 17947 17949 1952.04 6.785 10 0 -150.046 1844.55 26.355 0 0 0 +17949 90 1 17948 17950 1952.04 6.785 10 0 -141.671 1839.09 26.355 0 0 0 +17950 90 1 17949 17951 1952.04 6.785 10 0 -133.296 1833.62 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26.355 0 0 0 +19631 98 1 19630 19632 1952.04 6.785 10 0 512.121 -2355.13 26.355 0 0 0 +19632 98 1 19631 19633 1952.04 6.785 10 0 503.007 -2351.01 26.355 0 0 0 +19633 98 1 19632 19634 1952.04 6.785 10 0 493.892 -2346.9 26.355 0 0 0 +19634 98 1 19633 19635 1952.04 6.785 10 0 484.777 -2342.79 26.355 0 0 0 +19635 98 1 19634 19636 1952.04 6.785 10 0 475.663 -2338.67 26.355 0 0 0 +19636 98 1 19635 19637 1952.04 6.785 10 0 466.548 -2334.56 26.355 0 0 0 +19637 98 1 19636 19638 1952.04 6.785 10 0 457.434 -2330.44 26.355 0 0 0 +19638 98 1 19637 19639 1952.04 6.785 10 0 448.319 -2326.33 26.355 0 0 0 +19639 98 1 19638 19640 1952.04 6.785 10 0 439.205 -2322.22 26.355 0 0 0 +19640 98 1 19639 19641 1952.04 6.785 10 0 430.09 -2318.1 26.355 0 0 0 +19641 98 1 19640 19642 1952.04 6.785 10 0 420.975 -2313.99 26.355 0 0 0 +19642 98 1 19641 19643 1952.04 6.785 10 0 411.861 -2309.87 26.355 0 0 0 +19643 98 1 19642 19644 1952.04 6.785 10 0 402.746 -2305.76 26.355 0 0 0 +19644 98 1 19643 19645 1952.04 6.785 10 0 393.632 -2301.65 26.355 0 0 0 +19645 98 1 19644 19646 1952.04 6.785 10 0 384.517 -2297.53 26.355 0 0 0 +19646 98 1 19645 19647 1952.04 6.785 10 0 375.403 -2293.42 26.355 0 0 0 +19647 98 1 19646 19648 1952.04 6.785 10 0 366.288 -2289.3 26.355 0 0 0 +19648 98 1 19647 19649 1952.04 6.785 10 0 357.173 -2285.19 26.355 0 0 0 +19649 98 1 19648 19650 1952.04 6.785 10 0 348.059 -2281.08 26.355 0 0 0 +19650 98 1 19649 19651 1952.04 6.785 10 0 338.944 -2276.96 26.355 0 0 0 +19651 98 1 19650 19652 1952.04 6.785 10 0 329.83 -2272.85 26.355 0 0 0 +19652 98 1 19651 19653 1952.04 6.785 10 0 320.715 -2268.73 26.355 0 0 0 +19653 98 1 19652 19654 1952.04 6.785 10 0 311.601 -2264.62 26.355 0 0 0 +19654 98 1 19653 19655 1952.04 6.785 10 0 302.486 -2260.51 26.355 0 0 0 +19655 98 1 19654 19656 1952.04 6.785 10 0 293.372 -2256.39 26.355 0 0 0 +19656 98 1 19655 19657 1952.04 6.785 10 0 284.257 -2252.28 26.355 0 0 0 +19657 98 1 19656 19658 1952.04 6.785 10 0 275.142 -2248.16 26.355 0 0 0 +19658 98 1 19657 19659 1952.04 6.785 10 0 266.028 -2244.05 26.355 0 0 0 +19659 98 1 19658 19660 1952.04 6.785 10 0 256.913 -2239.94 26.355 0 0 0 +19660 98 1 19659 19661 1952.04 6.785 10 0 247.799 -2235.82 26.355 0 0 0 +19661 98 1 19660 19662 1952.04 6.785 10 0 238.684 -2231.71 26.355 0 0 0 +19662 98 1 19661 19663 1952.04 6.785 10 0 229.57 -2227.59 26.355 0 0 0 +19663 98 1 19662 19664 1952.04 6.785 10 0 220.455 -2223.48 26.355 0 0 0 +19664 98 1 19663 19665 1952.04 6.785 10 0 211.34 -2219.37 26.355 0 0 0 +19665 98 1 19664 19666 1952.04 6.785 10 0 202.226 -2215.25 26.355 0 0 0 +19666 98 1 19665 19667 1952.04 6.785 10 0 193.111 -2211.14 26.355 0 0 0 +19667 98 1 19666 19668 1952.04 6.785 10 0 183.997 -2207.02 26.355 0 0 0 +19668 98 1 19667 19669 1952.04 6.785 10 0 174.882 -2202.91 26.355 0 0 0 +19669 98 1 19668 19670 1952.04 6.785 10 0 165.768 -2198.8 26.355 0 0 0 +19670 98 1 19669 19671 1952.04 6.785 10 0 156.653 -2194.68 26.355 0 0 0 +19671 98 1 19670 19672 1952.04 6.785 10 0 147.538 -2190.57 26.355 0 0 0 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-2132.97 26.355 0 0 0 +19686 98 1 19685 19687 1952.04 6.785 10 0 10.8199 -2128.86 26.355 0 0 0 +19687 98 1 19686 19688 1952.04 6.785 10 0 1.70533 -2124.75 26.355 0 0 0 +19688 98 1 19687 19689 1952.04 6.785 10 0 -7.40924 -2120.63 26.355 0 0 0 +19689 98 1 19688 19690 1952.04 6.785 10 0 -16.5238 -2116.52 26.355 0 0 0 +19690 98 1 19689 19691 1952.04 6.785 10 0 -25.6384 -2112.4 26.355 0 0 0 +19691 98 1 19690 19692 1952.04 6.785 10 0 -34.7529 -2108.29 26.355 0 0 0 +19692 98 1 19691 19693 1952.04 6.785 10 0 -43.8675 -2104.18 26.355 0 0 0 +19693 98 1 19692 19694 1952.04 6.785 10 0 -52.9821 -2100.06 26.355 0 0 0 +19694 98 1 19693 19695 1952.04 6.785 10 0 -62.0966 -2095.95 26.355 0 0 0 +19695 98 1 19694 19696 1952.04 6.785 10 0 -71.2112 -2091.83 26.355 0 0 0 +19696 98 1 19695 19697 1952.04 6.785 10 0 -80.3258 -2087.72 26.355 0 0 0 +19697 98 1 19696 19698 1952.04 6.785 10 0 -89.4404 -2083.61 26.355 0 0 0 +19698 98 1 19697 -1 976.018 6.785 0 0 -98.5549 -2079.49 26.355 0 0 0 +19699 99 1 -1 19700 976.018 6.785 10 0 -38.0531 -1613.32 26.355 0 0 0 +19700 99 1 19699 19701 1952.04 6.785 10 0 -29.9035 -1619.11 26.355 0 0 0 +19701 99 1 19700 19702 1952.04 6.785 10 0 -21.7539 -1624.91 26.355 0 0 0 +19702 99 1 19701 19703 1952.04 6.785 10 0 -13.6043 -1630.7 26.355 0 0 0 +19703 99 1 19702 19704 1952.04 6.785 10 0 -5.45472 -1636.5 26.355 0 0 0 +19704 99 1 19703 19705 1952.04 6.785 10 0 2.69488 -1642.29 26.355 0 0 0 +19705 99 1 19704 19706 1952.04 6.785 10 0 10.8445 -1648.09 26.355 0 0 0 +19706 99 1 19705 19707 1952.04 6.785 10 0 18.9941 -1653.88 26.355 0 0 0 +19707 99 1 19706 19708 1952.04 6.785 10 0 27.1437 -1659.68 26.355 0 0 0 +19708 99 1 19707 19709 1952.04 6.785 10 0 35.2933 -1665.48 26.355 0 0 0 +19709 99 1 19708 19710 1952.04 6.785 10 0 43.4429 -1671.27 26.355 0 0 0 +19710 99 1 19709 19711 1952.04 6.785 10 0 51.5924 -1677.07 26.355 0 0 0 +19711 99 1 19710 19712 1952.04 6.785 10 0 59.742 -1682.86 26.355 0 0 0 +19712 99 1 19711 19713 1952.04 6.785 10 0 67.8916 -1688.66 26.355 0 0 0 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1952.04 6.785 10 0 296.08 -1850.92 26.355 0 0 0 +19741 99 1 19740 19742 1952.04 6.785 10 0 304.23 -1856.72 26.355 0 0 0 +19742 99 1 19741 19743 1952.04 6.785 10 0 312.38 -1862.51 26.355 0 0 0 +19743 99 1 19742 19744 1952.04 6.785 10 0 320.529 -1868.31 26.355 0 0 0 +19744 99 1 19743 19745 1952.04 6.785 10 0 328.679 -1874.1 26.355 0 0 0 +19745 99 1 19744 19746 1952.04 6.785 10 0 336.828 -1879.9 26.355 0 0 0 +19746 99 1 19745 19747 1952.04 6.785 10 0 344.978 -1885.69 26.355 0 0 0 +19747 99 1 19746 19748 1952.04 6.785 10 0 353.128 -1891.49 26.355 0 0 0 +19748 99 1 19747 19749 1952.04 6.785 10 0 361.277 -1897.28 26.355 0 0 0 +19749 99 1 19748 19750 1952.04 6.785 10 0 369.427 -1903.08 26.355 0 0 0 +19750 99 1 19749 19751 1952.04 6.785 10 0 377.576 -1908.87 26.355 0 0 0 +19751 99 1 19750 19752 1952.04 6.785 10 0 385.726 -1914.67 26.355 0 0 0 +19752 99 1 19751 19753 1952.04 6.785 10 0 393.875 -1920.46 26.355 0 0 0 +19753 99 1 19752 19754 1952.04 6.785 10 0 402.025 -1926.26 26.355 0 0 0 +19754 99 1 19753 19755 1952.04 6.785 10 0 410.175 -1932.05 26.355 0 0 0 +19755 99 1 19754 19756 1952.04 6.785 10 0 418.324 -1937.85 26.355 0 0 0 +19756 99 1 19755 19757 1952.04 6.785 10 0 426.474 -1943.64 26.355 0 0 0 +19757 99 1 19756 19758 1952.04 6.785 10 0 434.623 -1949.44 26.355 0 0 0 +19758 99 1 19757 19759 1952.04 6.785 10 0 442.773 -1955.23 26.355 0 0 0 +19759 99 1 19758 19760 1952.04 6.785 10 0 450.923 -1961.03 26.355 0 0 0 +19760 99 1 19759 19761 1952.04 6.785 10 0 459.072 -1966.82 26.355 0 0 0 +19761 99 1 19760 19762 1952.04 6.785 10 0 467.222 -1972.62 26.355 0 0 0 +19762 99 1 19761 19763 1952.04 6.785 10 0 475.371 -1978.41 26.355 0 0 0 +19763 99 1 19762 19764 1952.04 6.785 10 0 483.521 -1984.21 26.355 0 0 0 +19764 99 1 19763 19765 1952.04 6.785 10 0 491.671 -1990.01 26.355 0 0 0 +19765 99 1 19764 19766 1952.04 6.785 10 0 499.82 -1995.8 26.355 0 0 0 +19766 99 1 19765 19767 1952.04 6.785 10 0 507.97 -2001.6 26.355 0 0 0 +19767 99 1 19766 19768 1952.04 6.785 10 0 516.119 -2007.39 26.355 0 0 0 +19768 99 1 19767 19769 1952.04 6.785 10 0 524.269 -2013.19 26.355 0 0 0 +19769 99 1 19768 19770 1952.04 6.785 10 0 532.419 -2018.98 26.355 0 0 0 +19770 99 1 19769 19771 1952.04 6.785 10 0 540.568 -2024.78 26.355 0 0 0 +19771 99 1 19770 19772 1952.04 6.785 10 0 548.718 -2030.57 26.355 0 0 0 +19772 99 1 19771 19773 1952.04 6.785 10 0 556.867 -2036.37 26.355 0 0 0 +19773 99 1 19772 19774 1952.04 6.785 10 0 565.017 -2042.16 26.355 0 0 0 +19774 99 1 19773 19775 1952.04 6.785 10 0 573.167 -2047.96 26.355 0 0 0 +19775 99 1 19774 19776 1952.04 6.785 10 0 581.316 -2053.75 26.355 0 0 0 +19776 99 1 19775 19777 1952.04 6.785 10 0 589.466 -2059.55 26.355 0 0 0 +19777 99 1 19776 19778 1952.04 6.785 10 0 597.615 -2065.34 26.355 0 0 0 +19778 99 1 19777 19779 1952.04 6.785 10 0 605.765 -2071.14 26.355 0 0 0 +19779 99 1 19778 19780 1952.04 6.785 10 0 613.915 -2076.93 26.355 0 0 0 +19780 99 1 19779 19781 1952.04 6.785 10 0 622.064 -2082.73 26.355 0 0 0 +19781 99 1 19780 19782 1952.04 6.785 10 0 630.214 -2088.52 26.355 0 0 0 +19782 99 1 19781 19783 1952.04 6.785 10 0 638.363 -2094.32 26.355 0 0 0 +19783 99 1 19782 19784 1952.04 6.785 10 0 646.513 -2100.11 26.355 0 0 0 +19784 99 1 19783 19785 1952.04 6.785 10 0 654.663 -2105.91 26.355 0 0 0 +19785 99 1 19784 19786 1952.04 6.785 10 0 662.812 -2111.7 26.355 0 0 0 +19786 99 1 19785 19787 1952.04 6.785 10 0 670.962 -2117.5 26.355 0 0 0 +19787 99 1 19786 19788 1952.04 6.785 10 0 679.111 -2123.29 26.355 0 0 0 +19788 99 1 19787 19789 1952.04 6.785 10 0 687.261 -2129.09 26.355 0 0 0 +19789 99 1 19788 19790 1952.04 6.785 10 0 695.411 -2134.88 26.355 0 0 0 +19790 99 1 19789 19791 1952.04 6.785 10 0 703.56 -2140.68 26.355 0 0 0 +19791 99 1 19790 19792 1952.04 6.785 10 0 711.71 -2146.47 26.355 0 0 0 +19792 99 1 19791 19793 1952.04 6.785 10 0 719.859 -2152.27 26.355 0 0 0 +19793 99 1 19792 19794 1952.04 6.785 10 0 728.009 -2158.07 26.355 0 0 0 +19794 99 1 19793 19795 1952.04 6.785 10 0 736.159 -2163.86 26.355 0 0 0 +19795 99 1 19794 19796 1952.04 6.785 10 0 744.308 -2169.66 26.355 0 0 0 +19796 99 1 19795 19797 1952.04 6.785 10 0 752.458 -2175.45 26.355 0 0 0 +19797 99 1 19796 19798 1952.04 6.785 10 0 760.607 -2181.25 26.355 0 0 0 +19798 99 1 19797 19799 1952.04 6.785 10 0 768.757 -2187.04 26.355 0 0 0 +19799 99 1 19798 19800 1952.04 6.785 10 0 776.906 -2192.84 26.355 0 0 0 +19800 99 1 19799 19801 1952.04 6.785 10 0 785.056 -2198.63 26.355 0 0 0 +19801 99 1 19800 19802 1952.04 6.785 10 0 793.206 -2204.43 26.355 0 0 0 +19802 99 1 19801 19803 1952.04 6.785 10 0 801.355 -2210.22 26.355 0 0 0 +19803 99 1 19802 19804 1952.04 6.785 10 0 809.505 -2216.02 26.355 0 0 0 +19804 99 1 19803 19805 1952.04 6.785 10 0 817.654 -2221.81 26.355 0 0 0 +19805 99 1 19804 19806 1952.04 6.785 10 0 825.804 -2227.61 26.355 0 0 0 +19806 99 1 19805 19807 1952.04 6.785 10 0 833.954 -2233.4 26.355 0 0 0 +19807 99 1 19806 19808 1952.04 6.785 10 0 842.103 -2239.2 26.355 0 0 0 +19808 99 1 19807 19809 1952.04 6.785 10 0 850.253 -2244.99 26.355 0 0 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-2326.13 26.355 0 0 0 +19823 99 1 19822 19824 1952.04 6.785 10 0 972.497 -2331.92 26.355 0 0 0 +19824 99 1 19823 19825 1952.04 6.785 10 0 980.646 -2337.72 26.355 0 0 0 +19825 99 1 19824 19826 1952.04 6.785 10 0 988.796 -2343.51 26.355 0 0 0 +19826 99 1 19825 19827 1952.04 6.785 10 0 996.946 -2349.31 26.355 0 0 0 +19827 99 1 19826 19828 1952.04 6.785 10 0 1005.1 -2355.1 26.355 0 0 0 +19828 99 1 19827 19829 1952.04 6.785 10 0 1013.24 -2360.9 26.355 0 0 0 +19829 99 1 19828 19830 1952.04 6.785 10 0 1021.39 -2366.69 26.355 0 0 0 +19830 99 1 19829 19831 1952.04 6.785 10 0 1029.54 -2372.49 26.355 0 0 0 +19831 99 1 19830 19832 1952.04 6.785 10 0 1037.69 -2378.28 26.355 0 0 0 +19832 99 1 19831 19833 1952.04 6.785 10 0 1045.84 -2384.08 26.355 0 0 0 +19833 99 1 19832 19834 1952.04 6.785 10 0 1053.99 -2389.87 26.355 0 0 0 +19834 99 1 19833 19835 1952.04 6.785 10 0 1062.14 -2395.67 26.355 0 0 0 +19835 99 1 19834 19836 1952.04 6.785 10 0 1070.29 -2401.46 26.355 0 0 0 +19836 99 1 19835 19837 1952.04 6.785 10 0 1078.44 -2407.26 26.355 0 0 0 +19837 99 1 19836 19838 1952.04 6.785 10 0 1086.59 -2413.05 26.355 0 0 0 +19838 99 1 19837 19839 1952.04 6.785 10 0 1094.74 -2418.85 26.355 0 0 0 +19839 99 1 19838 19840 1952.04 6.785 10 0 1102.89 -2424.64 26.355 0 0 0 +19840 99 1 19839 19841 1952.04 6.785 10 0 1111.04 -2430.44 26.355 0 0 0 +19841 99 1 19840 19842 1952.04 6.785 10 0 1119.19 -2436.23 26.355 0 0 0 +19842 99 1 19841 19843 1952.04 6.785 10 0 1127.34 -2442.03 26.355 0 0 0 +19843 99 1 19842 19844 1952.04 6.785 10 0 1135.49 -2447.82 26.355 0 0 0 +19844 99 1 19843 19845 1952.04 6.785 10 0 1143.64 -2453.62 26.355 0 0 0 +19845 99 1 19844 19846 1952.04 6.785 10 0 1151.79 -2459.41 26.355 0 0 0 +19846 99 1 19845 19847 1952.04 6.785 10 0 1159.94 -2465.21 26.355 0 0 0 +19847 99 1 19846 19848 1952.04 6.785 10 0 1168.09 -2471 26.355 0 0 0 +19848 99 1 19847 19849 1952.04 6.785 10 0 1176.24 -2476.8 26.355 0 0 0 +19849 99 1 19848 19850 1952.04 6.785 10 0 1184.39 -2482.6 26.355 0 0 0 +19850 99 1 19849 19851 1952.04 6.785 10 0 1192.54 -2488.39 26.355 0 0 0 +19851 99 1 19850 19852 1952.04 6.785 10 0 1200.69 -2494.19 26.355 0 0 0 +19852 99 1 19851 19853 1952.04 6.785 10 0 1208.84 -2499.98 26.355 0 0 0 +19853 99 1 19852 19854 1952.04 6.785 10 0 1216.98 -2505.78 26.355 0 0 0 +19854 99 1 19853 19855 1952.04 6.785 10 0 1225.13 -2511.57 26.355 0 0 0 +19855 99 1 19854 19856 1952.04 6.785 10 0 1233.28 -2517.37 26.355 0 0 0 +19856 99 1 19855 19857 1952.04 6.785 10 0 1241.43 -2523.16 26.355 0 0 0 +19857 99 1 19856 19858 1952.04 6.785 10 0 1249.58 -2528.96 26.355 0 0 0 +19858 99 1 19857 19859 1952.04 6.785 10 0 1257.73 -2534.75 26.355 0 0 0 +19859 99 1 19858 19860 1952.04 6.785 10 0 1265.88 -2540.55 26.355 0 0 0 +19860 99 1 19859 19861 1952.04 6.785 10 0 1274.03 -2546.34 26.355 0 0 0 +19861 99 1 19860 19862 1952.04 6.785 10 0 1282.18 -2552.14 26.355 0 0 0 +19862 99 1 19861 19863 1952.04 6.785 10 0 1290.33 -2557.93 26.355 0 0 0 +19863 99 1 19862 19864 1952.04 6.785 10 0 1298.48 -2563.73 26.355 0 0 0 +19864 99 1 19863 19865 1952.04 6.785 10 0 1306.63 -2569.52 26.355 0 0 0 +19865 99 1 19864 19866 1952.04 6.785 10 0 1314.78 -2575.32 26.355 0 0 0 +19866 99 1 19865 19867 1952.04 6.785 10 0 1322.93 -2581.11 26.355 0 0 0 +19867 99 1 19866 19868 1952.04 6.785 10 0 1331.08 -2586.91 26.355 0 0 0 +19868 99 1 19867 19869 1952.04 6.785 10 0 1339.23 -2592.7 26.355 0 0 0 +19869 99 1 19868 19870 1952.04 6.785 10 0 1347.38 -2598.5 26.355 0 0 0 +19870 99 1 19869 19871 1952.04 6.785 10 0 1355.53 -2604.29 26.355 0 0 0 +19871 99 1 19870 19872 1952.04 6.785 10 0 1363.68 -2610.09 26.355 0 0 0 +19872 99 1 19871 19873 1952.04 6.785 10 0 1371.83 -2615.88 26.355 0 0 0 +19873 99 1 19872 19874 1952.04 6.785 10 0 1379.98 -2621.68 26.355 0 0 0 +19874 99 1 19873 19875 1952.04 6.785 10 0 1388.13 -2627.47 26.355 0 0 0 +19875 99 1 19874 19876 1952.04 6.785 10 0 1396.28 -2633.27 26.355 0 0 0 +19876 99 1 19875 19877 1952.04 6.785 10 0 1404.43 -2639.07 26.355 0 0 0 +19877 99 1 19876 19878 1952.04 6.785 10 0 1412.57 -2644.86 26.355 0 0 0 +19878 99 1 19877 19879 1952.04 6.785 10 0 1420.72 -2650.66 26.355 0 0 0 +19879 99 1 19878 19880 1952.04 6.785 10 0 1428.87 -2656.45 26.355 0 0 0 +19880 99 1 19879 19881 1952.04 6.785 10 0 1437.02 -2662.25 26.355 0 0 0 +19881 99 1 19880 19882 1952.04 6.785 10 0 1445.17 -2668.04 26.355 0 0 0 +19882 99 1 19881 19883 1952.04 6.785 10 0 1453.32 -2673.84 26.355 0 0 0 +19883 99 1 19882 19884 1952.04 6.785 10 0 1461.47 -2679.63 26.355 0 0 0 +19884 99 1 19883 19885 1952.04 6.785 10 0 1469.62 -2685.43 26.355 0 0 0 +19885 99 1 19884 19886 1952.04 6.785 10 0 1477.77 -2691.22 26.355 0 0 0 +19886 99 1 19885 19887 1952.04 6.785 10 0 1485.92 -2697.02 26.355 0 0 0 +19887 99 1 19886 19888 1952.04 6.785 10 0 1494.07 -2702.81 26.355 0 0 0 +19888 99 1 19887 19889 1952.04 6.785 10 0 1502.22 -2708.61 26.355 0 0 0 +19889 99 1 19888 19890 1952.04 6.785 10 0 1510.37 -2714.4 26.355 0 0 0 +19890 99 1 19889 19891 1952.04 6.785 10 0 1518.52 -2720.2 26.355 0 0 0 +19891 99 1 19890 19892 1952.04 6.785 10 0 1526.67 -2725.99 26.355 0 0 0 +19892 99 1 19891 19893 1952.04 6.785 10 0 1534.82 -2731.79 26.355 0 0 0 +19893 99 1 19892 19894 1952.04 6.785 10 0 1542.97 -2737.58 26.355 0 0 0 +19894 99 1 19893 19895 1952.04 6.785 10 0 1551.12 -2743.38 26.355 0 0 0 +19895 99 1 19894 19896 1952.04 6.785 10 0 1559.27 -2749.17 26.355 0 0 0 +19896 99 1 19895 19897 1952.04 6.785 10 0 1567.42 -2754.97 26.355 0 0 0 +19897 99 1 19896 19898 1952.04 6.785 10 0 1575.57 -2760.76 26.355 0 0 0 +19898 99 1 19897 19899 1952.04 6.785 10 0 1583.72 -2766.56 26.355 0 0 0 +19899 99 1 19898 -1 976.018 6.785 0 0 1591.87 -2772.35 26.355 0 0 0 +19900 100 1 -1 19901 976.018 6.785 10 0 -380.014 -1500.06 26.355 0 0 0 +19901 100 1 19900 19902 1952.04 6.785 10 0 -389.702 -1502.54 26.355 0 0 0 +19902 100 1 19901 19903 1952.04 6.785 10 0 -399.389 -1505.02 26.355 0 0 0 +19903 100 1 19902 19904 1952.04 6.785 10 0 -409.076 -1507.5 26.355 0 0 0 +19904 100 1 19903 19905 1952.04 6.785 10 0 -418.763 -1509.99 26.355 0 0 0 +19905 100 1 19904 19906 1952.04 6.785 10 0 -428.451 -1512.47 26.355 0 0 0 +19906 100 1 19905 19907 1952.04 6.785 10 0 -438.138 -1514.95 26.355 0 0 0 +19907 100 1 19906 19908 1952.04 6.785 10 0 -447.825 -1517.43 26.355 0 0 0 +19908 100 1 19907 19909 1952.04 6.785 10 0 -457.512 -1519.91 26.355 0 0 0 +19909 100 1 19908 19910 1952.04 6.785 10 0 -467.199 -1522.39 26.355 0 0 0 +19910 100 1 19909 19911 1952.04 6.785 10 0 -476.887 -1524.87 26.355 0 0 0 +19911 100 1 19910 19912 1952.04 6.785 10 0 -486.574 -1527.36 26.355 0 0 0 +19912 100 1 19911 19913 1952.04 6.785 10 0 -496.261 -1529.84 26.355 0 0 0 +19913 100 1 19912 19914 1952.04 6.785 10 0 -505.948 -1532.32 26.355 0 0 0 +19914 100 1 19913 19915 1952.04 6.785 10 0 -515.636 -1534.8 26.355 0 0 0 +19915 100 1 19914 19916 1952.04 6.785 10 0 -525.323 -1537.28 26.355 0 0 0 +19916 100 1 19915 19917 1952.04 6.785 10 0 -535.01 -1539.76 26.355 0 0 0 +19917 100 1 19916 19918 1952.04 6.785 10 0 -544.697 -1542.24 26.355 0 0 0 +19918 100 1 19917 19919 1952.04 6.785 10 0 -554.385 -1544.73 26.355 0 0 0 +19919 100 1 19918 19920 1952.04 6.785 10 0 -564.072 -1547.21 26.355 0 0 0 +19920 100 1 19919 19921 1952.04 6.785 10 0 -573.759 -1549.69 26.355 0 0 0 +19921 100 1 19920 19922 1952.04 6.785 10 0 -583.446 -1552.17 26.355 0 0 0 +19922 100 1 19921 19923 1952.04 6.785 10 0 -593.134 -1554.65 26.355 0 0 0 +19923 100 1 19922 19924 1952.04 6.785 10 0 -602.821 -1557.13 26.355 0 0 0 +19924 100 1 19923 19925 1952.04 6.785 10 0 -612.508 -1559.61 26.355 0 0 0 +19925 100 1 19924 19926 1952.04 6.785 10 0 -622.195 -1562.1 26.355 0 0 0 +19926 100 1 19925 19927 1952.04 6.785 10 0 -631.882 -1564.58 26.355 0 0 0 +19927 100 1 19926 19928 1952.04 6.785 10 0 -641.57 -1567.06 26.355 0 0 0 +19928 100 1 19927 19929 1952.04 6.785 10 0 -651.257 -1569.54 26.355 0 0 0 +19929 100 1 19928 19930 1952.04 6.785 10 0 -660.944 -1572.02 26.355 0 0 0 +19930 100 1 19929 19931 1952.04 6.785 10 0 -670.631 -1574.5 26.355 0 0 0 +19931 100 1 19930 19932 1952.04 6.785 10 0 -680.319 -1576.98 26.355 0 0 0 +19932 100 1 19931 19933 1952.04 6.785 10 0 -690.006 -1579.47 26.355 0 0 0 +19933 100 1 19932 19934 1952.04 6.785 10 0 -699.693 -1581.95 26.355 0 0 0 +19934 100 1 19933 19935 1952.04 6.785 10 0 -709.38 -1584.43 26.355 0 0 0 +19935 100 1 19934 19936 1952.04 6.785 10 0 -719.068 -1586.91 26.355 0 0 0 +19936 100 1 19935 19937 1952.04 6.785 10 0 -728.755 -1589.39 26.355 0 0 0 +19937 100 1 19936 19938 1952.04 6.785 10 0 -738.442 -1591.87 26.355 0 0 0 +19938 100 1 19937 19939 1952.04 6.785 10 0 -748.129 -1594.35 26.355 0 0 0 +19939 100 1 19938 19940 1952.04 6.785 10 0 -757.817 -1596.84 26.355 0 0 0 +19940 100 1 19939 19941 1952.04 6.785 10 0 -767.504 -1599.32 26.355 0 0 0 +19941 100 1 19940 19942 1952.04 6.785 10 0 -777.191 -1601.8 26.355 0 0 0 +19942 100 1 19941 19943 1952.04 6.785 10 0 -786.878 -1604.28 26.355 0 0 0 +19943 100 1 19942 19944 1952.04 6.785 10 0 -796.565 -1606.76 26.355 0 0 0 +19944 100 1 19943 19945 1952.04 6.785 10 0 -806.253 -1609.24 26.355 0 0 0 +19945 100 1 19944 19946 1952.04 6.785 10 0 -815.94 -1611.72 26.355 0 0 0 +19946 100 1 19945 19947 1952.04 6.785 10 0 -825.627 -1614.21 26.355 0 0 0 +19947 100 1 19946 19948 1952.04 6.785 10 0 -835.314 -1616.69 26.355 0 0 0 +19948 100 1 19947 19949 1952.04 6.785 10 0 -845.002 -1619.17 26.355 0 0 0 +19949 100 1 19948 19950 1952.04 6.785 10 0 -854.689 -1621.65 26.355 0 0 0 +19950 100 1 19949 19951 1952.04 6.785 10 0 -864.376 -1624.13 26.355 0 0 0 +19951 100 1 19950 19952 1952.04 6.785 10 0 -874.063 -1626.61 26.355 0 0 0 +19952 100 1 19951 19953 1952.04 6.785 10 0 -883.751 -1629.09 26.355 0 0 0 +19953 100 1 19952 19954 1952.04 6.785 10 0 -893.438 -1631.58 26.355 0 0 0 +19954 100 1 19953 19955 1952.04 6.785 10 0 -903.125 -1634.06 26.355 0 0 0 +19955 100 1 19954 19956 1952.04 6.785 10 0 -912.812 -1636.54 26.355 0 0 0 +19956 100 1 19955 19957 1952.04 6.785 10 0 -922.5 -1639.02 26.355 0 0 0 +19957 100 1 19956 19958 1952.04 6.785 10 0 -932.187 -1641.5 26.355 0 0 0 +19958 100 1 19957 19959 1952.04 6.785 10 0 -941.874 -1643.98 26.355 0 0 0 +19959 100 1 19958 19960 1952.04 6.785 10 0 -951.561 -1646.46 26.355 0 0 0 +19960 100 1 19959 19961 1952.04 6.785 10 0 -961.248 -1648.95 26.355 0 0 0 +19961 100 1 19960 19962 1952.04 6.785 10 0 -970.936 -1651.43 26.355 0 0 0 +19962 100 1 19961 19963 1952.04 6.785 10 0 -980.623 -1653.91 26.355 0 0 0 +19963 100 1 19962 19964 1952.04 6.785 10 0 -990.31 -1656.39 26.355 0 0 0 +19964 100 1 19963 19965 1952.04 6.785 10 0 -999.997 -1658.87 26.355 0 0 0 +19965 100 1 19964 19966 1952.04 6.785 10 0 -1009.68 -1661.35 26.355 0 0 0 +19966 100 1 19965 19967 1952.04 6.785 10 0 -1019.37 -1663.83 26.355 0 0 0 +19967 100 1 19966 19968 1952.04 6.785 10 0 -1029.06 -1666.32 26.355 0 0 0 +19968 100 1 19967 19969 1952.04 6.785 10 0 -1038.75 -1668.8 26.355 0 0 0 +19969 100 1 19968 19970 1952.04 6.785 10 0 -1048.43 -1671.28 26.355 0 0 0 +19970 100 1 19969 19971 1952.04 6.785 10 0 -1058.12 -1673.76 26.355 0 0 0 +19971 100 1 19970 19972 1952.04 6.785 10 0 -1067.81 -1676.24 26.355 0 0 0 +19972 100 1 19971 19973 1952.04 6.785 10 0 -1077.5 -1678.72 26.355 0 0 0 +19973 100 1 19972 19974 1952.04 6.785 10 0 -1087.18 -1681.2 26.355 0 0 0 +19974 100 1 19973 19975 1952.04 6.785 10 0 -1096.87 -1683.69 26.355 0 0 0 +19975 100 1 19974 19976 1952.04 6.785 10 0 -1106.56 -1686.17 26.355 0 0 0 +19976 100 1 19975 19977 1952.04 6.785 10 0 -1116.24 -1688.65 26.355 0 0 0 +19977 100 1 19976 19978 1952.04 6.785 10 0 -1125.93 -1691.13 26.355 0 0 0 +19978 100 1 19977 19979 1952.04 6.785 10 0 -1135.62 -1693.61 26.355 0 0 0 +19979 100 1 19978 19980 1952.04 6.785 10 0 -1145.31 -1696.09 26.355 0 0 0 +19980 100 1 19979 19981 1952.04 6.785 10 0 -1154.99 -1698.57 26.355 0 0 0 +19981 100 1 19980 19982 1952.04 6.785 10 0 -1164.68 -1701.06 26.355 0 0 0 +19982 100 1 19981 19983 1952.04 6.785 10 0 -1174.37 -1703.54 26.355 0 0 0 +19983 100 1 19982 19984 1952.04 6.785 10 0 -1184.05 -1706.02 26.355 0 0 0 +19984 100 1 19983 19985 1952.04 6.785 10 0 -1193.74 -1708.5 26.355 0 0 0 +19985 100 1 19984 19986 1952.04 6.785 10 0 -1203.43 -1710.98 26.355 0 0 0 +19986 100 1 19985 19987 1952.04 6.785 10 0 -1213.12 -1713.46 26.355 0 0 0 +19987 100 1 19986 19988 1952.04 6.785 10 0 -1222.8 -1715.94 26.355 0 0 0 +19988 100 1 19987 19989 1952.04 6.785 10 0 -1232.49 -1718.43 26.355 0 0 0 +19989 100 1 19988 19990 1952.04 6.785 10 0 -1242.18 -1720.91 26.355 0 0 0 +19990 100 1 19989 19991 1952.04 6.785 10 0 -1251.87 -1723.39 26.355 0 0 0 +19991 100 1 19990 19992 1952.04 6.785 10 0 -1261.55 -1725.87 26.355 0 0 0 +19992 100 1 19991 19993 1952.04 6.785 10 0 -1271.24 -1728.35 26.355 0 0 0 +19993 100 1 19992 19994 1952.04 6.785 10 0 -1280.93 -1730.83 26.355 0 0 0 +19994 100 1 19993 19995 1952.04 6.785 10 0 -1290.61 -1733.31 26.355 0 0 0 +19995 100 1 19994 19996 1952.04 6.785 10 0 -1300.3 -1735.8 26.355 0 0 0 +19996 100 1 19995 19997 1952.04 6.785 10 0 -1309.99 -1738.28 26.355 0 0 0 +19997 100 1 19996 19998 1952.04 6.785 10 0 -1319.68 -1740.76 26.355 0 0 0 +19998 100 1 19997 19999 1952.04 6.785 10 0 -1329.36 -1743.24 26.355 0 0 0 +19999 100 1 19998 20000 1952.04 6.785 10 0 -1339.05 -1745.72 26.355 0 0 0 +20000 100 1 19999 20001 1952.04 6.785 10 0 -1348.74 -1748.2 26.355 0 0 0 +20001 100 1 20000 20002 1952.04 6.785 10 0 -1358.43 -1750.68 26.355 0 0 0 +20002 100 1 20001 20003 1952.04 6.785 10 0 -1368.11 -1753.17 26.355 0 0 0 +20003 100 1 20002 20004 1952.04 6.785 10 0 -1377.8 -1755.65 26.355 0 0 0 +20004 100 1 20003 20005 1952.04 6.785 10 0 -1387.49 -1758.13 26.355 0 0 0 +20005 100 1 20004 20006 1952.04 6.785 10 0 -1397.17 -1760.61 26.355 0 0 0 +20006 100 1 20005 20007 1952.04 6.785 10 0 -1406.86 -1763.09 26.355 0 0 0 +20007 100 1 20006 20008 1952.04 6.785 10 0 -1416.55 -1765.57 26.355 0 0 0 +20008 100 1 20007 20009 1952.04 6.785 10 0 -1426.24 -1768.05 26.355 0 0 0 +20009 100 1 20008 20010 1952.04 6.785 10 0 -1435.92 -1770.54 26.355 0 0 0 +20010 100 1 20009 20011 1952.04 6.785 10 0 -1445.61 -1773.02 26.355 0 0 0 +20011 100 1 20010 20012 1952.04 6.785 10 0 -1455.3 -1775.5 26.355 0 0 0 +20012 100 1 20011 20013 1952.04 6.785 10 0 -1464.98 -1777.98 26.355 0 0 0 +20013 100 1 20012 20014 1952.04 6.785 10 0 -1474.67 -1780.46 26.355 0 0 0 +20014 100 1 20013 20015 1952.04 6.785 10 0 -1484.36 -1782.94 26.355 0 0 0 +20015 100 1 20014 20016 1952.04 6.785 10 0 -1494.05 -1785.42 26.355 0 0 0 +20016 100 1 20015 20017 1952.04 6.785 10 0 -1503.73 -1787.91 26.355 0 0 0 +20017 100 1 20016 20018 1952.04 6.785 10 0 -1513.42 -1790.39 26.355 0 0 0 +20018 100 1 20017 20019 1952.04 6.785 10 0 -1523.11 -1792.87 26.355 0 0 0 +20019 100 1 20018 20020 1952.04 6.785 10 0 -1532.8 -1795.35 26.355 0 0 0 +20020 100 1 20019 20021 1952.04 6.785 10 0 -1542.48 -1797.83 26.355 0 0 0 +20021 100 1 20020 20022 1952.04 6.785 10 0 -1552.17 -1800.31 26.355 0 0 0 +20022 100 1 20021 20023 1952.04 6.785 10 0 -1561.86 -1802.79 26.355 0 0 0 +20023 100 1 20022 20024 1952.04 6.785 10 0 -1571.54 -1805.28 26.355 0 0 0 +20024 100 1 20023 20025 1952.04 6.785 10 0 -1581.23 -1807.76 26.355 0 0 0 +20025 100 1 20024 20026 1952.04 6.785 10 0 -1590.92 -1810.24 26.355 0 0 0 +20026 100 1 20025 20027 1952.04 6.785 10 0 -1600.61 -1812.72 26.355 0 0 0 +20027 100 1 20026 20028 1952.04 6.785 10 0 -1610.29 -1815.2 26.355 0 0 0 +20028 100 1 20027 20029 1952.04 6.785 10 0 -1619.98 -1817.68 26.355 0 0 0 +20029 100 1 20028 20030 1952.04 6.785 10 0 -1629.67 -1820.16 26.355 0 0 0 +20030 100 1 20029 20031 1952.04 6.785 10 0 -1639.35 -1822.65 26.355 0 0 0 +20031 100 1 20030 20032 1952.04 6.785 10 0 -1649.04 -1825.13 26.355 0 0 0 +20032 100 1 20031 20033 1952.04 6.785 10 0 -1658.73 -1827.61 26.355 0 0 0 +20033 100 1 20032 20034 1952.04 6.785 10 0 -1668.42 -1830.09 26.355 0 0 0 +20034 100 1 20033 20035 1952.04 6.785 10 0 -1678.1 -1832.57 26.355 0 0 0 +20035 100 1 20034 20036 1952.04 6.785 10 0 -1687.79 -1835.05 26.355 0 0 0 +20036 100 1 20035 20037 1952.04 6.785 10 0 -1697.48 -1837.53 26.355 0 0 0 +20037 100 1 20036 20038 1952.04 6.785 10 0 -1707.17 -1840.02 26.355 0 0 0 +20038 100 1 20037 20039 1952.04 6.785 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21234 21236 1952.04 6.785 10 0 -621.086 1759.53 26.355 0 0 0 +21236 106 1 21235 21237 1952.04 6.785 10 0 -629.778 1764.47 26.355 0 0 0 +21237 106 1 21236 21238 1952.04 6.785 10 0 -638.471 1769.42 26.355 0 0 0 +21238 106 1 21237 21239 1952.04 6.785 10 0 -647.164 1774.36 26.355 0 0 0 +21239 106 1 21238 21240 1952.04 6.785 10 0 -655.856 1779.31 26.355 0 0 0 +21240 106 1 21239 21241 1952.04 6.785 10 0 -664.549 1784.25 26.355 0 0 0 +21241 106 1 21240 21242 1952.04 6.785 10 0 -673.242 1789.19 26.355 0 0 0 +21242 106 1 21241 21243 1952.04 6.785 10 0 -681.934 1794.14 26.355 0 0 0 +21243 106 1 21242 21244 1952.04 6.785 10 0 -690.627 1799.08 26.355 0 0 0 +21244 106 1 21243 21245 1952.04 6.785 10 0 -699.32 1804.02 26.355 0 0 0 +21245 106 1 21244 21246 1952.04 6.785 10 0 -708.012 1808.97 26.355 0 0 0 +21246 106 1 21245 21247 1952.04 6.785 10 0 -716.705 1813.91 26.355 0 0 0 +21247 106 1 21246 21248 1952.04 6.785 10 0 -725.397 1818.85 26.355 0 0 0 +21248 106 1 21247 21249 1952.04 6.785 10 0 -734.09 1823.8 26.355 0 0 0 +21249 106 1 21248 21250 1952.04 6.785 10 0 -742.783 1828.74 26.355 0 0 0 +21250 106 1 21249 21251 1952.04 6.785 10 0 -751.475 1833.68 26.355 0 0 0 +21251 106 1 21250 21252 1952.04 6.785 10 0 -760.168 1838.63 26.355 0 0 0 +21252 106 1 21251 21253 1952.04 6.785 10 0 -768.861 1843.57 26.355 0 0 0 +21253 106 1 21252 21254 1952.04 6.785 10 0 -777.553 1848.51 26.355 0 0 0 +21254 106 1 21253 21255 1952.04 6.785 10 0 -786.246 1853.46 26.355 0 0 0 +21255 106 1 21254 21256 1952.04 6.785 10 0 -794.939 1858.4 26.355 0 0 0 +21256 106 1 21255 21257 1952.04 6.785 10 0 -803.631 1863.34 26.355 0 0 0 +21257 106 1 21256 21258 1952.04 6.785 10 0 -812.324 1868.29 26.355 0 0 0 +21258 106 1 21257 21259 1952.04 6.785 10 0 -821.017 1873.23 26.355 0 0 0 +21259 106 1 21258 21260 1952.04 6.785 10 0 -829.709 1878.17 26.355 0 0 0 +21260 106 1 21259 21261 1952.04 6.785 10 0 -838.402 1883.12 26.355 0 0 0 +21261 106 1 21260 21262 1952.04 6.785 10 0 -847.095 1888.06 26.355 0 0 0 +21262 106 1 21261 21263 1952.04 6.785 10 0 -855.787 1893 26.355 0 0 0 +21263 106 1 21262 21264 1952.04 6.785 10 0 -864.48 1897.95 26.355 0 0 0 +21264 106 1 21263 21265 1952.04 6.785 10 0 -873.172 1902.89 26.355 0 0 0 +21265 106 1 21264 21266 1952.04 6.785 10 0 -881.865 1907.84 26.355 0 0 0 +21266 106 1 21265 21267 1952.04 6.785 10 0 -890.558 1912.78 26.355 0 0 0 +21267 106 1 21266 21268 1952.04 6.785 10 0 -899.25 1917.72 26.355 0 0 0 +21268 106 1 21267 21269 1952.04 6.785 10 0 -907.943 1922.67 26.355 0 0 0 +21269 106 1 21268 21270 1952.04 6.785 10 0 -916.636 1927.61 26.355 0 0 0 +21270 106 1 21269 21271 1952.04 6.785 10 0 -925.328 1932.55 26.355 0 0 0 +21271 106 1 21270 21272 1952.04 6.785 10 0 -934.021 1937.5 26.355 0 0 0 +21272 106 1 21271 21273 1952.04 6.785 10 0 -942.714 1942.44 26.355 0 0 0 +21273 106 1 21272 21274 1952.04 6.785 10 0 -951.406 1947.38 26.355 0 0 0 +21274 106 1 21273 21275 1952.04 6.785 10 0 -960.099 1952.33 26.355 0 0 0 +21275 106 1 21274 21276 1952.04 6.785 10 0 -968.792 1957.27 26.355 0 0 0 +21276 106 1 21275 21277 1952.04 6.785 10 0 -977.484 1962.21 26.355 0 0 0 +21277 106 1 21276 21278 1952.04 6.785 10 0 -986.177 1967.16 26.355 0 0 0 +21278 106 1 21277 21279 1952.04 6.785 10 0 -994.87 1972.1 26.355 0 0 0 +21279 106 1 21278 21280 1952.04 6.785 10 0 -1003.56 1977.04 26.355 0 0 0 +21280 106 1 21279 21281 1952.04 6.785 10 0 -1012.25 1981.99 26.355 0 0 0 +21281 106 1 21280 21282 1952.04 6.785 10 0 -1020.95 1986.93 26.355 0 0 0 +21282 106 1 21281 21283 1952.04 6.785 10 0 -1029.64 1991.87 26.355 0 0 0 +21283 106 1 21282 21284 1952.04 6.785 10 0 -1038.33 1996.82 26.355 0 0 0 +21284 106 1 21283 21285 1952.04 6.785 10 0 -1047.03 2001.76 26.355 0 0 0 +21285 106 1 21284 21286 1952.04 6.785 10 0 -1055.72 2006.7 26.355 0 0 0 +21286 106 1 21285 21287 1952.04 6.785 10 0 -1064.41 2011.65 26.355 0 0 0 +21287 106 1 21286 21288 1952.04 6.785 10 0 -1073.1 2016.59 26.355 0 0 0 +21288 106 1 21287 21289 1952.04 6.785 10 0 -1081.8 2021.53 26.355 0 0 0 +21289 106 1 21288 21290 1952.04 6.785 10 0 -1090.49 2026.48 26.355 0 0 0 +21290 106 1 21289 21291 1952.04 6.785 10 0 -1099.18 2031.42 26.355 0 0 0 +21291 106 1 21290 21292 1952.04 6.785 10 0 -1107.87 2036.37 26.355 0 0 0 +21292 106 1 21291 21293 1952.04 6.785 10 0 -1116.57 2041.31 26.355 0 0 0 +21293 106 1 21292 21294 1952.04 6.785 10 0 -1125.26 2046.25 26.355 0 0 0 +21294 106 1 21293 21295 1952.04 6.785 10 0 -1133.95 2051.2 26.355 0 0 0 +21295 106 1 21294 21296 1952.04 6.785 10 0 -1142.64 2056.14 26.355 0 0 0 +21296 106 1 21295 21297 1952.04 6.785 10 0 -1151.34 2061.08 26.355 0 0 0 +21297 106 1 21296 21298 1952.04 6.785 10 0 -1160.03 2066.03 26.355 0 0 0 +21298 106 1 21297 21299 1952.04 6.785 10 0 -1168.72 2070.97 26.355 0 0 0 +21299 106 1 21298 21300 1952.04 6.785 10 0 -1177.42 2075.91 26.355 0 0 0 +21300 106 1 21299 21301 1952.04 6.785 10 0 -1186.11 2080.86 26.355 0 0 0 +21301 106 1 21300 21302 1952.04 6.785 10 0 -1194.8 2085.8 26.355 0 0 0 +21302 106 1 21301 21303 1952.04 6.785 10 0 -1203.49 2090.74 26.355 0 0 0 +21303 106 1 21302 21304 1952.04 6.785 10 0 -1212.19 2095.69 26.355 0 0 0 +21304 106 1 21303 21305 1952.04 6.785 10 0 -1220.88 2100.63 26.355 0 0 0 +21305 106 1 21304 21306 1952.04 6.785 10 0 -1229.57 2105.57 26.355 0 0 0 +21306 106 1 21305 -1 976.018 6.785 0 0 -1238.26 2110.52 26.355 0 0 0 +21307 107 1 -1 21308 976.018 6.785 10 0 -258.041 -2748.6 26.355 0 0 0 +21308 107 1 21307 21309 1952.04 6.785 10 0 -267.377 -2745.02 26.355 0 0 0 +21309 107 1 21308 21310 1952.04 6.785 10 0 -276.714 -2741.44 26.355 0 0 0 +21310 107 1 21309 21311 1952.04 6.785 10 0 -286.05 -2737.85 26.355 0 0 0 +21311 107 1 21310 21312 1952.04 6.785 10 0 -295.386 -2734.27 26.355 0 0 0 +21312 107 1 21311 21313 1952.04 6.785 10 0 -304.722 -2730.69 26.355 0 0 0 +21313 107 1 21312 21314 1952.04 6.785 10 0 -314.058 -2727.11 26.355 0 0 0 +21314 107 1 21313 21315 1952.04 6.785 10 0 -323.394 -2723.52 26.355 0 0 0 +21315 107 1 21314 21316 1952.04 6.785 10 0 -332.73 -2719.94 26.355 0 0 0 +21316 107 1 21315 21317 1952.04 6.785 10 0 -342.067 -2716.36 26.355 0 0 0 +21317 107 1 21316 21318 1952.04 6.785 10 0 -351.403 -2712.78 26.355 0 0 0 +21318 107 1 21317 21319 1952.04 6.785 10 0 -360.739 -2709.19 26.355 0 0 0 +21319 107 1 21318 21320 1952.04 6.785 10 0 -370.075 -2705.61 26.355 0 0 0 +21320 107 1 21319 21321 1952.04 6.785 10 0 -379.411 -2702.03 26.355 0 0 0 +21321 107 1 21320 21322 1952.04 6.785 10 0 -388.747 -2698.44 26.355 0 0 0 +21322 107 1 21321 21323 1952.04 6.785 10 0 -398.083 -2694.86 26.355 0 0 0 +21323 107 1 21322 21324 1952.04 6.785 10 0 -407.42 -2691.28 26.355 0 0 0 +21324 107 1 21323 21325 1952.04 6.785 10 0 -416.756 -2687.7 26.355 0 0 0 +21325 107 1 21324 21326 1952.04 6.785 10 0 -426.092 -2684.11 26.355 0 0 0 +21326 107 1 21325 21327 1952.04 6.785 10 0 -435.428 -2680.53 26.355 0 0 0 +21327 107 1 21326 21328 1952.04 6.785 10 0 -444.764 -2676.95 26.355 0 0 0 +21328 107 1 21327 21329 1952.04 6.785 10 0 -454.1 -2673.36 26.355 0 0 0 +21329 107 1 21328 21330 1952.04 6.785 10 0 -463.437 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253.213 42.925 0 0 0 +28287 141 1 28286 28288 1952.04 6.785 10 0 958.701 245.144 42.925 0 0 0 +28288 141 1 28287 28289 1952.04 6.785 10 0 964.609 237.075 42.925 0 0 0 +28289 141 1 28288 28290 1952.04 6.785 10 0 970.516 229.006 42.925 0 0 0 +28290 141 1 28289 28291 1952.04 6.785 10 0 976.423 220.937 42.925 0 0 0 +28291 141 1 28290 28292 1952.04 6.785 10 0 982.33 212.868 42.925 0 0 0 +28292 141 1 28291 28293 1952.04 6.785 10 0 988.237 204.8 42.925 0 0 0 +28293 141 1 28292 28294 1952.04 6.785 10 0 994.144 196.731 42.925 0 0 0 +28294 141 1 28293 28295 1952.04 6.785 10 0 1000.05 188.662 42.925 0 0 0 +28295 141 1 28294 28296 1952.04 6.785 10 0 1005.96 180.593 42.925 0 0 0 +28296 141 1 28295 28297 1952.04 6.785 10 0 1011.86 172.524 42.925 0 0 0 +28297 141 1 28296 28298 1952.04 6.785 10 0 1017.77 164.455 42.925 0 0 0 +28298 141 1 28297 28299 1952.04 6.785 10 0 1023.68 156.386 42.925 0 0 0 +28299 141 1 28298 28300 1952.04 6.785 10 0 1029.59 148.318 42.925 0 0 0 +28300 141 1 28299 28301 1952.04 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28313 28315 1952.04 6.785 10 0 1118.19 27.2845 42.925 0 0 0 +28315 141 1 28314 28316 1952.04 6.785 10 0 1124.1 19.2156 42.925 0 0 0 +28316 141 1 28315 28317 1952.04 6.785 10 0 1130.01 11.1468 42.925 0 0 0 +28317 141 1 28316 28318 1952.04 6.785 10 0 1135.91 3.07789 42.925 0 0 0 +28318 141 1 28317 28319 1952.04 6.785 10 0 1141.82 -4.99097 42.925 0 0 0 +28319 141 1 28318 28320 1952.04 6.785 10 0 1147.73 -13.0598 42.925 0 0 0 +28320 141 1 28319 28321 1952.04 6.785 10 0 1153.63 -21.1287 42.925 0 0 0 +28321 141 1 28320 28322 1952.04 6.785 10 0 1159.54 -29.1976 42.925 0 0 0 +28322 141 1 28321 28323 1952.04 6.785 10 0 1165.45 -37.2664 42.925 0 0 0 +28323 141 1 28322 28324 1952.04 6.785 10 0 1171.36 -45.3353 42.925 0 0 0 +28324 141 1 28323 28325 1952.04 6.785 10 0 1177.26 -53.4042 42.925 0 0 0 +28325 141 1 28324 28326 1952.04 6.785 10 0 1183.17 -61.4731 42.925 0 0 0 +28326 141 1 28325 28327 1952.04 6.785 10 0 1189.08 -69.5419 42.925 0 0 0 +28327 141 1 28326 28328 1952.04 6.785 10 0 1194.98 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0 97.3147 1625.65 42.925 0 0 0 +31004 155 1 31003 31005 1952.04 6.785 10 0 99.3611 1635.44 42.925 0 0 0 +31005 155 1 31004 31006 1952.04 6.785 10 0 101.407 1645.23 42.925 0 0 0 +31006 155 1 31005 31007 1952.04 6.785 10 0 103.454 1655.01 42.925 0 0 0 +31007 155 1 31006 31008 1952.04 6.785 10 0 105.5 1664.8 42.925 0 0 0 +31008 155 1 31007 31009 1952.04 6.785 10 0 107.547 1674.59 42.925 0 0 0 +31009 155 1 31008 31010 1952.04 6.785 10 0 109.593 1684.38 42.925 0 0 0 +31010 155 1 31009 31011 1952.04 6.785 10 0 111.639 1694.17 42.925 0 0 0 +31011 155 1 31010 31012 1952.04 6.785 10 0 113.686 1703.96 42.925 0 0 0 +31012 155 1 31011 31013 1952.04 6.785 10 0 115.732 1713.74 42.925 0 0 0 +31013 155 1 31012 31014 1952.04 6.785 10 0 117.778 1723.53 42.925 0 0 0 +31014 155 1 31013 31015 1952.04 6.785 10 0 119.825 1733.32 42.925 0 0 0 +31015 155 1 31014 31016 1952.04 6.785 10 0 121.871 1743.11 42.925 0 0 0 +31016 155 1 31015 31017 1952.04 6.785 10 0 123.918 1752.9 42.925 0 0 0 +31017 155 1 31016 31018 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2565.33 42.925 0 0 0 +31100 155 1 31099 31101 1952.04 6.785 10 0 295.812 2575.12 42.925 0 0 0 +31101 155 1 31100 31102 1952.04 6.785 10 0 297.859 2584.91 42.925 0 0 0 +31102 155 1 31101 31103 1952.04 6.785 10 0 299.905 2594.7 42.925 0 0 0 +31103 155 1 31102 31104 1952.04 6.785 10 0 301.951 2604.49 42.925 0 0 0 +31104 155 1 31103 31105 1952.04 6.785 10 0 303.998 2614.27 42.925 0 0 0 +31105 155 1 31104 31106 1952.04 6.785 10 0 306.044 2624.06 42.925 0 0 0 +31106 155 1 31105 31107 1952.04 6.785 10 0 308.09 2633.85 42.925 0 0 0 +31107 155 1 31106 31108 1952.04 6.785 10 0 310.137 2643.64 42.925 0 0 0 +31108 155 1 31107 31109 1952.04 6.785 10 0 312.183 2653.43 42.925 0 0 0 +31109 155 1 31108 31110 1952.04 6.785 10 0 314.23 2663.22 42.925 0 0 0 +31110 155 1 31109 31111 1952.04 6.785 10 0 316.276 2673.01 42.925 0 0 0 +31111 155 1 31110 31112 1952.04 6.785 10 0 318.322 2682.79 42.925 0 0 0 +31112 155 1 31111 31113 1952.04 6.785 10 0 320.369 2692.58 42.925 0 0 0 +31113 155 1 31112 31114 1952.04 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36007 1952.04 6.785 10 0 868.796 1941.2 42.925 0 0 0 +36007 180 1 36006 36008 1952.04 6.785 10 0 878.125 1944.8 42.925 0 0 0 +36008 180 1 36007 36009 1952.04 6.785 10 0 887.455 1948.4 42.925 0 0 0 +36009 180 1 36008 36010 1952.04 6.785 10 0 896.784 1952 42.925 0 0 0 +36010 180 1 36009 36011 1952.04 6.785 10 0 906.113 1955.6 42.925 0 0 0 +36011 180 1 36010 36012 1952.04 6.785 10 0 915.442 1959.2 42.925 0 0 0 +36012 180 1 36011 36013 1952.04 6.785 10 0 924.771 1962.81 42.925 0 0 0 +36013 180 1 36012 36014 1952.04 6.785 10 0 934.101 1966.41 42.925 0 0 0 +36014 180 1 36013 36015 1952.04 6.785 10 0 943.43 1970.01 42.925 0 0 0 +36015 180 1 36014 36016 1952.04 6.785 10 0 952.759 1973.61 42.925 0 0 0 +36016 180 1 36015 36017 1952.04 6.785 10 0 962.088 1977.21 42.925 0 0 0 +36017 180 1 36016 36018 1952.04 6.785 10 0 971.417 1980.81 42.925 0 0 0 +36018 180 1 36017 36019 1952.04 6.785 10 0 980.746 1984.41 42.925 0 0 0 +36019 180 1 36018 36020 1952.04 6.785 10 0 990.076 1988.01 42.925 0 0 0 +36020 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41603 1952.04 6.785 10 0 -2271.75 1974.69 59.495 0 0 0 +41603 207 1 41602 41604 1952.04 6.785 10 0 -2281.69 1975.78 59.495 0 0 0 +41604 207 1 41603 41605 1952.04 6.785 10 0 -2291.64 1976.86 59.495 0 0 0 +41605 207 1 41604 41606 1952.04 6.785 10 0 -2301.58 1977.95 59.495 0 0 0 +41606 207 1 41605 41607 1952.04 6.785 10 0 -2311.52 1979.03 59.495 0 0 0 +41607 207 1 41606 -1 976.018 6.785 0 0 -2321.46 1980.12 59.495 0 0 0 +41608 208 1 -1 41609 976.018 6.785 10 0 -26.7258 1054.2 59.495 0 0 0 +41609 208 1 41608 41610 1952.04 6.785 10 0 -22.3927 1063.21 59.495 0 0 0 +41610 208 1 41609 41611 1952.04 6.785 10 0 -18.0596 1072.23 59.495 0 0 0 +41611 208 1 41610 41612 1952.04 6.785 10 0 -13.7265 1081.24 59.495 0 0 0 +41612 208 1 41611 41613 1952.04 6.785 10 0 -9.39346 1090.25 59.495 0 0 0 +41613 208 1 41612 41614 1952.04 6.785 10 0 -5.06038 1099.26 59.495 0 0 0 +41614 208 1 41613 41615 1952.04 6.785 10 0 -0.72731 1108.28 59.495 0 0 0 +41615 208 1 41614 41616 1952.04 6.785 10 0 3.60576 1117.29 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302.588 1739.15 59.495 0 0 0 +41685 208 1 41684 41686 1952.04 6.785 10 0 306.921 1748.16 59.495 0 0 0 +41686 208 1 41685 41687 1952.04 6.785 10 0 311.254 1757.17 59.495 0 0 0 +41687 208 1 41686 41688 1952.04 6.785 10 0 315.587 1766.19 59.495 0 0 0 +41688 208 1 41687 41689 1952.04 6.785 10 0 319.92 1775.2 59.495 0 0 0 +41689 208 1 41688 41690 1952.04 6.785 10 0 324.253 1784.21 59.495 0 0 0 +41690 208 1 41689 41691 1952.04 6.785 10 0 328.586 1793.22 59.495 0 0 0 +41691 208 1 41690 41692 1952.04 6.785 10 0 332.919 1802.24 59.495 0 0 0 +41692 208 1 41691 41693 1952.04 6.785 10 0 337.253 1811.25 59.495 0 0 0 +41693 208 1 41692 41694 1952.04 6.785 10 0 341.586 1820.26 59.495 0 0 0 +41694 208 1 41693 41695 1952.04 6.785 10 0 345.919 1829.27 59.495 0 0 0 +41695 208 1 41694 41696 1952.04 6.785 10 0 350.252 1838.29 59.495 0 0 0 +41696 208 1 41695 41697 1952.04 6.785 10 0 354.585 1847.3 59.495 0 0 0 +41697 208 1 41696 41698 1952.04 6.785 10 0 358.918 1856.31 59.495 0 0 0 +41698 208 1 41697 41699 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42025 42027 1952.04 6.785 10 0 2468.18 990.824 59.495 0 0 0 +42027 210 1 42026 42028 1952.04 6.785 10 0 2458.72 994.077 59.495 0 0 0 +42028 210 1 42027 42029 1952.04 6.785 10 0 2449.26 997.329 59.495 0 0 0 +42029 210 1 42028 42030 1952.04 6.785 10 0 2439.81 1000.58 59.495 0 0 0 +42030 210 1 42029 42031 1952.04 6.785 10 0 2430.35 1003.83 59.495 0 0 0 +42031 210 1 42030 42032 1952.04 6.785 10 0 2420.9 1007.09 59.495 0 0 0 +42032 210 1 42031 42033 1952.04 6.785 10 0 2411.44 1010.34 59.495 0 0 0 +42033 210 1 42032 42034 1952.04 6.785 10 0 2401.98 1013.59 59.495 0 0 0 +42034 210 1 42033 42035 1952.04 6.785 10 0 2392.53 1016.85 59.495 0 0 0 +42035 210 1 42034 42036 1952.04 6.785 10 0 2383.07 1020.1 59.495 0 0 0 +42036 210 1 42035 42037 1952.04 6.785 10 0 2373.61 1023.35 59.495 0 0 0 +42037 210 1 42036 42038 1952.04 6.785 10 0 2364.16 1026.6 59.495 0 0 0 +42038 210 1 42037 42039 1952.04 6.785 10 0 2354.7 1029.86 59.495 0 0 0 +42039 210 1 42038 42040 1952.04 6.785 10 0 2345.25 1033.11 59.495 0 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0 0 0 +43505 217 1 43504 43506 1952.04 6.785 10 0 780.063 46.634 59.495 0 0 0 +43506 217 1 43505 43507 1952.04 6.785 10 0 770.407 49.2328 59.495 0 0 0 +43507 217 1 43506 43508 1952.04 6.785 10 0 760.751 51.8317 59.495 0 0 0 +43508 217 1 43507 43509 1952.04 6.785 10 0 751.094 54.4305 59.495 0 0 0 +43509 217 1 43508 43510 1952.04 6.785 10 0 741.438 57.0293 59.495 0 0 0 +43510 217 1 43509 43511 1952.04 6.785 10 0 731.781 59.6281 59.495 0 0 0 +43511 217 1 43510 43512 1952.04 6.785 10 0 722.125 62.227 59.495 0 0 0 +43512 217 1 43511 43513 1952.04 6.785 10 0 712.469 64.8258 59.495 0 0 0 +43513 217 1 43512 43514 1952.04 6.785 10 0 702.812 67.4246 59.495 0 0 0 +43514 217 1 43513 43515 1952.04 6.785 10 0 693.156 70.0234 59.495 0 0 0 +43515 217 1 43514 43516 1952.04 6.785 10 0 683.499 72.6223 59.495 0 0 0 +43516 217 1 43515 43517 1952.04 6.785 10 0 673.843 75.2211 59.495 0 0 0 +43517 217 1 43516 43518 1952.04 6.785 10 0 664.187 77.8199 59.495 0 0 0 +43518 217 1 43517 43519 1952.04 6.785 10 0 654.53 80.4187 59.495 0 0 0 +43519 217 1 43518 43520 1952.04 6.785 10 0 644.874 83.0176 59.495 0 0 0 +43520 217 1 43519 43521 1952.04 6.785 10 0 635.217 85.6164 59.495 0 0 0 +43521 217 1 43520 43522 1952.04 6.785 10 0 625.561 88.2152 59.495 0 0 0 +43522 217 1 43521 43523 1952.04 6.785 10 0 615.905 90.814 59.495 0 0 0 +43523 217 1 43522 43524 1952.04 6.785 10 0 606.248 93.4129 59.495 0 0 0 +43524 217 1 43523 43525 1952.04 6.785 10 0 596.592 96.0117 59.495 0 0 0 +43525 217 1 43524 43526 1952.04 6.785 10 0 586.935 98.6105 59.495 0 0 0 +43526 217 1 43525 43527 1952.04 6.785 10 0 577.279 101.209 59.495 0 0 0 +43527 217 1 43526 43528 1952.04 6.785 10 0 567.623 103.808 59.495 0 0 0 +43528 217 1 43527 43529 1952.04 6.785 10 0 557.966 106.407 59.495 0 0 0 +43529 217 1 43528 43530 1952.04 6.785 10 0 548.31 109.006 59.495 0 0 0 +43530 217 1 43529 43531 1952.04 6.785 10 0 538.653 111.605 59.495 0 0 0 +43531 217 1 43530 43532 1952.04 6.785 10 0 528.997 114.203 59.495 0 0 0 +43532 217 1 43531 43533 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59.495 0 0 0 +43560 217 1 43559 43561 1952.04 6.785 10 0 248.961 189.569 59.495 0 0 0 +43561 217 1 43560 43562 1952.04 6.785 10 0 239.305 192.168 59.495 0 0 0 +43562 217 1 43561 43563 1952.04 6.785 10 0 229.648 194.767 59.495 0 0 0 +43563 217 1 43562 43564 1952.04 6.785 10 0 219.992 197.366 59.495 0 0 0 +43564 217 1 43563 43565 1952.04 6.785 10 0 210.336 199.965 59.495 0 0 0 +43565 217 1 43564 43566 1952.04 6.785 10 0 200.679 202.564 59.495 0 0 0 +43566 217 1 43565 43567 1952.04 6.785 10 0 191.023 205.162 59.495 0 0 0 +43567 217 1 43566 43568 1952.04 6.785 10 0 181.366 207.761 59.495 0 0 0 +43568 217 1 43567 43569 1952.04 6.785 10 0 171.71 210.36 59.495 0 0 0 +43569 217 1 43568 43570 1952.04 6.785 10 0 162.054 212.959 59.495 0 0 0 +43570 217 1 43569 43571 1952.04 6.785 10 0 152.397 215.558 59.495 0 0 0 +43571 217 1 43570 43572 1952.04 6.785 10 0 142.741 218.156 59.495 0 0 0 +43572 217 1 43571 43573 1952.04 6.785 10 0 133.084 220.755 59.495 0 0 0 +43573 217 1 43572 43574 1952.04 6.785 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43588 1952.04 6.785 10 0 -11.7616 259.738 59.495 0 0 0 +43588 217 1 43587 43589 1952.04 6.785 10 0 -21.418 262.337 59.495 0 0 0 +43589 217 1 43588 43590 1952.04 6.785 10 0 -31.0744 264.935 59.495 0 0 0 +43590 217 1 43589 43591 1952.04 6.785 10 0 -40.7308 267.534 59.495 0 0 0 +43591 217 1 43590 43592 1952.04 6.785 10 0 -50.3872 270.133 59.495 0 0 0 +43592 217 1 43591 43593 1952.04 6.785 10 0 -60.0436 272.732 59.495 0 0 0 +43593 217 1 43592 43594 1952.04 6.785 10 0 -69.7 275.331 59.495 0 0 0 +43594 217 1 43593 43595 1952.04 6.785 10 0 -79.3564 277.929 59.495 0 0 0 +43595 217 1 43594 43596 1952.04 6.785 10 0 -89.0128 280.528 59.495 0 0 0 +43596 217 1 43595 43597 1952.04 6.785 10 0 -98.6692 283.127 59.495 0 0 0 +43597 217 1 43596 43598 1952.04 6.785 10 0 -108.326 285.726 59.495 0 0 0 +43598 217 1 43597 43599 1952.04 6.785 10 0 -117.982 288.325 59.495 0 0 0 +43599 217 1 43598 43600 1952.04 6.785 10 0 -127.638 290.924 59.495 0 0 0 +43600 217 1 43599 43601 1952.04 6.785 10 0 -137.295 293.522 59.495 0 0 0 +43601 217 1 43600 43602 1952.04 6.785 10 0 -146.951 296.121 59.495 0 0 0 +43602 217 1 43601 43603 1952.04 6.785 10 0 -156.608 298.72 59.495 0 0 0 +43603 217 1 43602 43604 1952.04 6.785 10 0 -166.264 301.319 59.495 0 0 0 +43604 217 1 43603 43605 1952.04 6.785 10 0 -175.92 303.918 59.495 0 0 0 +43605 217 1 43604 43606 1952.04 6.785 10 0 -185.577 306.517 59.495 0 0 0 +43606 217 1 43605 43607 1952.04 6.785 10 0 -195.233 309.115 59.495 0 0 0 +43607 217 1 43606 43608 1952.04 6.785 10 0 -204.89 311.714 59.495 0 0 0 +43608 217 1 43607 43609 1952.04 6.785 10 0 -214.546 314.313 59.495 0 0 0 +43609 217 1 43608 43610 1952.04 6.785 10 0 -224.202 316.912 59.495 0 0 0 +43610 217 1 43609 43611 1952.04 6.785 10 0 -233.859 319.511 59.495 0 0 0 +43611 217 1 43610 43612 1952.04 6.785 10 0 -243.515 322.11 59.495 0 0 0 +43612 217 1 43611 43613 1952.04 6.785 10 0 -253.172 324.708 59.495 0 0 0 +43613 217 1 43612 43614 1952.04 6.785 10 0 -262.828 327.307 59.495 0 0 0 +43614 217 1 43613 43615 1952.04 6.785 10 0 -272.484 329.906 59.495 0 0 0 +43615 217 1 43614 43616 1952.04 6.785 10 0 -282.141 332.505 59.495 0 0 0 +43616 217 1 43615 43617 1952.04 6.785 10 0 -291.797 335.104 59.495 0 0 0 +43617 217 1 43616 -1 976.018 6.785 0 0 -301.454 337.702 59.495 0 0 0 +43618 218 1 -1 43619 976.018 6.785 10 0 -432.921 2408.21 59.495 0 0 0 +43619 218 1 43618 43620 1952.04 6.785 10 0 -431.007 2398.39 59.495 0 0 0 +43620 218 1 43619 43621 1952.04 6.785 10 0 -429.094 2388.58 59.495 0 0 0 +43621 218 1 43620 43622 1952.04 6.785 10 0 -427.18 2378.76 59.495 0 0 0 +43622 218 1 43621 43623 1952.04 6.785 10 0 -425.266 2368.95 59.495 0 0 0 +43623 218 1 43622 43624 1952.04 6.785 10 0 -423.352 2359.13 59.495 0 0 0 +43624 218 1 43623 43625 1952.04 6.785 10 0 -421.438 2349.32 59.495 0 0 0 +43625 218 1 43624 43626 1952.04 6.785 10 0 -419.525 2339.5 59.495 0 0 0 +43626 218 1 43625 43627 1952.04 6.785 10 0 -417.611 2329.69 59.495 0 0 0 +43627 218 1 43626 43628 1952.04 6.785 10 0 -415.697 2319.87 59.495 0 0 0 +43628 218 1 43627 43629 1952.04 6.785 10 0 -413.783 2310.06 59.495 0 0 0 +43629 218 1 43628 43630 1952.04 6.785 10 0 -411.87 2300.24 59.495 0 0 0 +43630 218 1 43629 43631 1952.04 6.785 10 0 -409.956 2290.43 59.495 0 0 0 +43631 218 1 43630 43632 1952.04 6.785 10 0 -408.042 2280.61 59.495 0 0 0 +43632 218 1 43631 43633 1952.04 6.785 10 0 -406.128 2270.8 59.495 0 0 0 +43633 218 1 43632 43634 1952.04 6.785 10 0 -404.214 2260.98 59.495 0 0 0 +43634 218 1 43633 43635 1952.04 6.785 10 0 -402.301 2251.17 59.495 0 0 0 +43635 218 1 43634 43636 1952.04 6.785 10 0 -400.387 2241.35 59.495 0 0 0 +43636 218 1 43635 43637 1952.04 6.785 10 0 -398.473 2231.54 59.495 0 0 0 +43637 218 1 43636 43638 1952.04 6.785 10 0 -396.559 2221.72 59.495 0 0 0 +43638 218 1 43637 43639 1952.04 6.785 10 0 -394.645 2211.91 59.495 0 0 0 +43639 218 1 43638 43640 1952.04 6.785 10 0 -392.732 2202.09 59.495 0 0 0 +43640 218 1 43639 43641 1952.04 6.785 10 0 -390.818 2192.28 59.495 0 0 0 +43641 218 1 43640 43642 1952.04 6.785 10 0 -388.904 2182.46 59.495 0 0 0 +43642 218 1 43641 43643 1952.04 6.785 10 0 -386.99 2172.65 59.495 0 0 0 +43643 218 1 43642 43644 1952.04 6.785 10 0 -385.077 2162.83 59.495 0 0 0 +43644 218 1 43643 43645 1952.04 6.785 10 0 -383.163 2153.01 59.495 0 0 0 +43645 218 1 43644 43646 1952.04 6.785 10 0 -381.249 2143.2 59.495 0 0 0 +43646 218 1 43645 43647 1952.04 6.785 10 0 -379.335 2133.38 59.495 0 0 0 +43647 218 1 43646 43648 1952.04 6.785 10 0 -377.421 2123.57 59.495 0 0 0 +43648 218 1 43647 43649 1952.04 6.785 10 0 -375.508 2113.75 59.495 0 0 0 +43649 218 1 43648 43650 1952.04 6.785 10 0 -373.594 2103.94 59.495 0 0 0 +43650 218 1 43649 43651 1952.04 6.785 10 0 -371.68 2094.12 59.495 0 0 0 +43651 218 1 43650 43652 1952.04 6.785 10 0 -369.766 2084.31 59.495 0 0 0 +43652 218 1 43651 43653 1952.04 6.785 10 0 -367.852 2074.49 59.495 0 0 0 +43653 218 1 43652 43654 1952.04 6.785 10 0 -365.939 2064.68 59.495 0 0 0 +43654 218 1 43653 43655 1952.04 6.785 10 0 -364.025 2054.86 59.495 0 0 0 +43655 218 1 43654 43656 1952.04 6.785 10 0 -362.111 2045.05 59.495 0 0 0 +43656 218 1 43655 43657 1952.04 6.785 10 0 -360.197 2035.23 59.495 0 0 0 +43657 218 1 43656 43658 1952.04 6.785 10 0 -358.284 2025.42 59.495 0 0 0 +43658 218 1 43657 43659 1952.04 6.785 10 0 -356.37 2015.6 59.495 0 0 0 +43659 218 1 43658 43660 1952.04 6.785 10 0 -354.456 2005.79 59.495 0 0 0 +43660 218 1 43659 43661 1952.04 6.785 10 0 -352.542 1995.97 59.495 0 0 0 +43661 218 1 43660 43662 1952.04 6.785 10 0 -350.628 1986.16 59.495 0 0 0 +43662 218 1 43661 43663 1952.04 6.785 10 0 -348.715 1976.34 59.495 0 0 0 +43663 218 1 43662 43664 1952.04 6.785 10 0 -346.801 1966.53 59.495 0 0 0 +43664 218 1 43663 43665 1952.04 6.785 10 0 -344.887 1956.71 59.495 0 0 0 +43665 218 1 43664 43666 1952.04 6.785 10 0 -342.973 1946.9 59.495 0 0 0 +43666 218 1 43665 43667 1952.04 6.785 10 0 -341.059 1937.08 59.495 0 0 0 +43667 218 1 43666 43668 1952.04 6.785 10 0 -339.146 1927.27 59.495 0 0 0 +43668 218 1 43667 43669 1952.04 6.785 10 0 -337.232 1917.45 59.495 0 0 0 +43669 218 1 43668 43670 1952.04 6.785 10 0 -335.318 1907.64 59.495 0 0 0 +43670 218 1 43669 43671 1952.04 6.785 10 0 -333.404 1897.82 59.495 0 0 0 +43671 218 1 43670 43672 1952.04 6.785 10 0 -331.491 1888.01 59.495 0 0 0 +43672 218 1 43671 43673 1952.04 6.785 10 0 -329.577 1878.19 59.495 0 0 0 +43673 218 1 43672 43674 1952.04 6.785 10 0 -327.663 1868.37 59.495 0 0 0 +43674 218 1 43673 43675 1952.04 6.785 10 0 -325.749 1858.56 59.495 0 0 0 +43675 218 1 43674 43676 1952.04 6.785 10 0 -323.835 1848.74 59.495 0 0 0 +43676 218 1 43675 43677 1952.04 6.785 10 0 -321.922 1838.93 59.495 0 0 0 +43677 218 1 43676 43678 1952.04 6.785 10 0 -320.008 1829.11 59.495 0 0 0 +43678 218 1 43677 43679 1952.04 6.785 10 0 -318.094 1819.3 59.495 0 0 0 +43679 218 1 43678 43680 1952.04 6.785 10 0 -316.18 1809.48 59.495 0 0 0 +43680 218 1 43679 43681 1952.04 6.785 10 0 -314.266 1799.67 59.495 0 0 0 +43681 218 1 43680 43682 1952.04 6.785 10 0 -312.353 1789.85 59.495 0 0 0 +43682 218 1 43681 43683 1952.04 6.785 10 0 -310.439 1780.04 59.495 0 0 0 +43683 218 1 43682 43684 1952.04 6.785 10 0 -308.525 1770.22 59.495 0 0 0 +43684 218 1 43683 43685 1952.04 6.785 10 0 -306.611 1760.41 59.495 0 0 0 +43685 218 1 43684 43686 1952.04 6.785 10 0 -304.698 1750.59 59.495 0 0 0 +43686 218 1 43685 43687 1952.04 6.785 10 0 -302.784 1740.78 59.495 0 0 0 +43687 218 1 43686 43688 1952.04 6.785 10 0 -300.87 1730.96 59.495 0 0 0 +43688 218 1 43687 43689 1952.04 6.785 10 0 -298.956 1721.15 59.495 0 0 0 +43689 218 1 43688 43690 1952.04 6.785 10 0 -297.042 1711.33 59.495 0 0 0 +43690 218 1 43689 43691 1952.04 6.785 10 0 -295.129 1701.52 59.495 0 0 0 +43691 218 1 43690 43692 1952.04 6.785 10 0 -293.215 1691.7 59.495 0 0 0 +43692 218 1 43691 43693 1952.04 6.785 10 0 -291.301 1681.89 59.495 0 0 0 +43693 218 1 43692 43694 1952.04 6.785 10 0 -289.387 1672.07 59.495 0 0 0 +43694 218 1 43693 43695 1952.04 6.785 10 0 -287.473 1662.26 59.495 0 0 0 +43695 218 1 43694 43696 1952.04 6.785 10 0 -285.56 1652.44 59.495 0 0 0 +43696 218 1 43695 43697 1952.04 6.785 10 0 -283.646 1642.63 59.495 0 0 0 +43697 218 1 43696 43698 1952.04 6.785 10 0 -281.732 1632.81 59.495 0 0 0 +43698 218 1 43697 43699 1952.04 6.785 10 0 -279.818 1623 59.495 0 0 0 +43699 218 1 43698 43700 1952.04 6.785 10 0 -277.905 1613.18 59.495 0 0 0 +43700 218 1 43699 43701 1952.04 6.785 10 0 -275.991 1603.37 59.495 0 0 0 +43701 218 1 43700 43702 1952.04 6.785 10 0 -274.077 1593.55 59.495 0 0 0 +43702 218 1 43701 43703 1952.04 6.785 10 0 -272.163 1583.74 59.495 0 0 0 +43703 218 1 43702 43704 1952.04 6.785 10 0 -270.249 1573.92 59.495 0 0 0 +43704 218 1 43703 43705 1952.04 6.785 10 0 -268.336 1564.1 59.495 0 0 0 +43705 218 1 43704 43706 1952.04 6.785 10 0 -266.422 1554.29 59.495 0 0 0 +43706 218 1 43705 43707 1952.04 6.785 10 0 -264.508 1544.47 59.495 0 0 0 +43707 218 1 43706 43708 1952.04 6.785 10 0 -262.594 1534.66 59.495 0 0 0 +43708 218 1 43707 43709 1952.04 6.785 10 0 -260.68 1524.84 59.495 0 0 0 +43709 218 1 43708 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52138 52140 1952.04 6.785 10 0 2041.27 2287.64 59.495 0 0 0 +52140 260 1 52139 52141 1952.04 6.785 10 0 2032.41 2292.27 59.495 0 0 0 +52141 260 1 52140 52142 1952.04 6.785 10 0 2023.54 2296.89 59.495 0 0 0 +52142 260 1 52141 52143 1952.04 6.785 10 0 2014.68 2301.52 59.495 0 0 0 +52143 260 1 52142 52144 1952.04 6.785 10 0 2005.81 2306.15 59.495 0 0 0 +52144 260 1 52143 52145 1952.04 6.785 10 0 1996.95 2310.77 59.495 0 0 0 +52145 260 1 52144 52146 1952.04 6.785 10 0 1988.08 2315.4 59.495 0 0 0 +52146 260 1 52145 52147 1952.04 6.785 10 0 1979.22 2320.02 59.495 0 0 0 +52147 260 1 52146 52148 1952.04 6.785 10 0 1970.35 2324.65 59.495 0 0 0 +52148 260 1 52147 52149 1952.04 6.785 10 0 1961.48 2329.28 59.495 0 0 0 +52149 260 1 52148 52150 1952.04 6.785 10 0 1952.62 2333.9 59.495 0 0 0 +52150 260 1 52149 52151 1952.04 6.785 10 0 1943.75 2338.53 59.495 0 0 0 +52151 260 1 52150 52152 1952.04 6.785 10 0 1934.89 2343.16 59.495 0 0 0 +52152 260 1 52151 52153 1952.04 6.785 10 0 1926.02 2347.78 59.495 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54266 54268 1952.04 6.785 10 0 2169.26 375.939 76.065 0 0 0 +54268 270 1 54267 54269 1952.04 6.785 10 0 2167.63 366.071 76.065 0 0 0 +54269 270 1 54268 54270 1952.04 6.785 10 0 2166.01 356.203 76.065 0 0 0 +54270 270 1 54269 -1 976.018 6.785 0 0 2164.39 346.336 76.065 0 0 0 +54271 271 1 -1 54272 976.018 6.785 10 0 -462.722 1716.16 76.065 0 0 0 +54272 271 1 54271 54273 1952.04 6.785 10 0 -469.742 1723.28 76.065 0 0 0 +54273 271 1 54272 54274 1952.04 6.785 10 0 -476.762 1730.41 76.065 0 0 0 +54274 271 1 54273 54275 1952.04 6.785 10 0 -483.782 1737.53 76.065 0 0 0 +54275 271 1 54274 54276 1952.04 6.785 10 0 -490.802 1744.65 76.065 0 0 0 +54276 271 1 54275 54277 1952.04 6.785 10 0 -497.822 1751.77 76.065 0 0 0 +54277 271 1 54276 54278 1952.04 6.785 10 0 -504.842 1758.89 76.065 0 0 0 +54278 271 1 54277 54279 1952.04 6.785 10 0 -511.862 1766.02 76.065 0 0 0 +54279 271 1 54278 54280 1952.04 6.785 10 0 -518.883 1773.14 76.065 0 0 0 +54280 271 1 54279 54281 1952.04 6.785 10 0 -525.903 1780.26 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10 0 1731.3 2215.78 76.065 0 0 0 +56901 284 1 56900 56902 1952.04 6.785 10 0 1732.96 2205.92 76.065 0 0 0 +56902 284 1 56901 56903 1952.04 6.785 10 0 1734.61 2196.06 76.065 0 0 0 +56903 284 1 56902 56904 1952.04 6.785 10 0 1736.27 2186.2 76.065 0 0 0 +56904 284 1 56903 56905 1952.04 6.785 10 0 1737.92 2176.34 76.065 0 0 0 +56905 284 1 56904 56906 1952.04 6.785 10 0 1739.58 2166.47 76.065 0 0 0 +56906 284 1 56905 56907 1952.04 6.785 10 0 1741.23 2156.61 76.065 0 0 0 +56907 284 1 56906 56908 1952.04 6.785 10 0 1742.89 2146.75 76.065 0 0 0 +56908 284 1 56907 56909 1952.04 6.785 10 0 1744.54 2136.89 76.065 0 0 0 +56909 284 1 56908 56910 1952.04 6.785 10 0 1746.19 2127.02 76.065 0 0 0 +56910 284 1 56909 56911 1952.04 6.785 10 0 1747.85 2117.16 76.065 0 0 0 +56911 284 1 56910 56912 1952.04 6.785 10 0 1749.5 2107.3 76.065 0 0 0 +56912 284 1 56911 56913 1952.04 6.785 10 0 1751.16 2097.44 76.065 0 0 0 +56913 284 1 56912 56914 1952.04 6.785 10 0 1752.81 2087.58 76.065 0 0 0 +56914 284 1 56913 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56968 56970 1952.04 6.785 10 0 1845.47 1535.3 76.065 0 0 0 +56970 284 1 56969 56971 1952.04 6.785 10 0 1847.13 1525.43 76.065 0 0 0 +56971 284 1 56970 56972 1952.04 6.785 10 0 1848.78 1515.57 76.065 0 0 0 +56972 284 1 56971 56973 1952.04 6.785 10 0 1850.44 1505.71 76.065 0 0 0 +56973 284 1 56972 56974 1952.04 6.785 10 0 1852.09 1495.85 76.065 0 0 0 +56974 284 1 56973 56975 1952.04 6.785 10 0 1853.74 1485.98 76.065 0 0 0 +56975 284 1 56974 56976 1952.04 6.785 10 0 1855.4 1476.12 76.065 0 0 0 +56976 284 1 56975 56977 1952.04 6.785 10 0 1857.05 1466.26 76.065 0 0 0 +56977 284 1 56976 56978 1952.04 6.785 10 0 1858.71 1456.4 76.065 0 0 0 +56978 284 1 56977 56979 1952.04 6.785 10 0 1860.36 1446.54 76.065 0 0 0 +56979 284 1 56978 56980 1952.04 6.785 10 0 1862.02 1436.67 76.065 0 0 0 +56980 284 1 56979 56981 1952.04 6.785 10 0 1863.67 1426.81 76.065 0 0 0 +56981 284 1 56980 56982 1952.04 6.785 10 0 1865.33 1416.95 76.065 0 0 0 +56982 284 1 56981 56983 1952.04 6.785 10 0 1866.98 1407.09 76.065 0 0 0 +56983 284 1 56982 56984 1952.04 6.785 10 0 1868.64 1397.22 76.065 0 0 0 +56984 284 1 56983 56985 1952.04 6.785 10 0 1870.29 1387.36 76.065 0 0 0 +56985 284 1 56984 56986 1952.04 6.785 10 0 1871.95 1377.5 76.065 0 0 0 +56986 284 1 56985 56987 1952.04 6.785 10 0 1873.6 1367.64 76.065 0 0 0 +56987 284 1 56986 56988 1952.04 6.785 10 0 1875.25 1357.78 76.065 0 0 0 +56988 284 1 56987 56989 1952.04 6.785 10 0 1876.91 1347.91 76.065 0 0 0 +56989 284 1 56988 56990 1952.04 6.785 10 0 1878.56 1338.05 76.065 0 0 0 +56990 284 1 56989 56991 1952.04 6.785 10 0 1880.22 1328.19 76.065 0 0 0 +56991 284 1 56990 56992 1952.04 6.785 10 0 1881.87 1318.33 76.065 0 0 0 +56992 284 1 56991 56993 1952.04 6.785 10 0 1883.53 1308.47 76.065 0 0 0 +56993 284 1 56992 56994 1952.04 6.785 10 0 1885.18 1298.6 76.065 0 0 0 +56994 284 1 56993 56995 1952.04 6.785 10 0 1886.84 1288.74 76.065 0 0 0 +56995 284 1 56994 56996 1952.04 6.785 10 0 1888.49 1278.88 76.065 0 0 0 +56996 284 1 56995 56997 1952.04 6.785 10 0 1890.15 1269.02 76.065 0 0 0 +56997 284 1 56996 56998 1952.04 6.785 10 0 1891.8 1259.15 76.065 0 0 0 +56998 284 1 56997 56999 1952.04 6.785 10 0 1893.46 1249.29 76.065 0 0 0 +56999 284 1 56998 57000 1952.04 6.785 10 0 1895.11 1239.43 76.065 0 0 0 +57000 284 1 56999 57001 1952.04 6.785 10 0 1896.76 1229.57 76.065 0 0 0 +57001 284 1 57000 57002 1952.04 6.785 10 0 1898.42 1219.71 76.065 0 0 0 +57002 284 1 57001 57003 1952.04 6.785 10 0 1900.07 1209.84 76.065 0 0 0 +57003 284 1 57002 57004 1952.04 6.785 10 0 1901.73 1199.98 76.065 0 0 0 +57004 284 1 57003 57005 1952.04 6.785 10 0 1903.38 1190.12 76.065 0 0 0 +57005 284 1 57004 57006 1952.04 6.785 10 0 1905.04 1180.26 76.065 0 0 0 +57006 284 1 57005 57007 1952.04 6.785 10 0 1906.69 1170.4 76.065 0 0 0 +57007 284 1 57006 57008 1952.04 6.785 10 0 1908.35 1160.53 76.065 0 0 0 +57008 284 1 57007 57009 1952.04 6.785 10 0 1910 1150.67 76.065 0 0 0 +57009 284 1 57008 57010 1952.04 6.785 10 0 1911.66 1140.81 76.065 0 0 0 +57010 284 1 57009 57011 1952.04 6.785 10 0 1913.31 1130.95 76.065 0 0 0 +57011 284 1 57010 57012 1952.04 6.785 10 0 1914.97 1121.08 76.065 0 0 0 +57012 284 1 57011 57013 1952.04 6.785 10 0 1916.62 1111.22 76.065 0 0 0 +57013 284 1 57012 57014 1952.04 6.785 10 0 1918.27 1101.36 76.065 0 0 0 +57014 284 1 57013 57015 1952.04 6.785 10 0 1919.93 1091.5 76.065 0 0 0 +57015 284 1 57014 57016 1952.04 6.785 10 0 1921.58 1081.64 76.065 0 0 0 +57016 284 1 57015 57017 1952.04 6.785 10 0 1923.24 1071.77 76.065 0 0 0 +57017 284 1 57016 57018 1952.04 6.785 10 0 1924.89 1061.91 76.065 0 0 0 +57018 284 1 57017 57019 1952.04 6.785 10 0 1926.55 1052.05 76.065 0 0 0 +57019 284 1 57018 57020 1952.04 6.785 10 0 1928.2 1042.19 76.065 0 0 0 +57020 284 1 57019 57021 1952.04 6.785 10 0 1929.86 1032.32 76.065 0 0 0 +57021 284 1 57020 57022 1952.04 6.785 10 0 1931.51 1022.46 76.065 0 0 0 +57022 284 1 57021 57023 1952.04 6.785 10 0 1933.17 1012.6 76.065 0 0 0 +57023 284 1 57022 57024 1952.04 6.785 10 0 1934.82 1002.74 76.065 0 0 0 +57024 284 1 57023 57025 1952.04 6.785 10 0 1936.48 992.876 76.065 0 0 0 +57025 284 1 57024 57026 1952.04 6.785 10 0 1938.13 983.014 76.065 0 0 0 +57026 284 1 57025 57027 1952.04 6.785 10 0 1939.78 973.152 76.065 0 0 0 +57027 284 1 57026 57028 1952.04 6.785 10 0 1941.44 963.29 76.065 0 0 0 +57028 284 1 57027 57029 1952.04 6.785 10 0 1943.09 953.427 76.065 0 0 0 +57029 284 1 57028 57030 1952.04 6.785 10 0 1944.75 943.565 76.065 0 0 0 +57030 284 1 57029 57031 1952.04 6.785 10 0 1946.4 933.703 76.065 0 0 0 +57031 284 1 57030 57032 1952.04 6.785 10 0 1948.06 923.841 76.065 0 0 0 +57032 284 1 57031 57033 1952.04 6.785 10 0 1949.71 913.979 76.065 0 0 0 +57033 284 1 57032 57034 1952.04 6.785 10 0 1951.37 904.117 76.065 0 0 0 +57034 284 1 57033 57035 1952.04 6.785 10 0 1953.02 894.255 76.065 0 0 0 +57035 284 1 57034 57036 1952.04 6.785 10 0 1954.68 884.392 76.065 0 0 0 +57036 284 1 57035 57037 1952.04 6.785 10 0 1956.33 874.53 76.065 0 0 0 +57037 284 1 57036 57038 1952.04 6.785 10 0 1957.99 864.668 76.065 0 0 0 +57038 284 1 57037 57039 1952.04 6.785 10 0 1959.64 854.806 76.065 0 0 0 +57039 284 1 57038 57040 1952.04 6.785 10 0 1961.29 844.944 76.065 0 0 0 +57040 284 1 57039 57041 1952.04 6.785 10 0 1962.95 835.082 76.065 0 0 0 +57041 284 1 57040 57042 1952.04 6.785 10 0 1964.6 825.219 76.065 0 0 0 +57042 284 1 57041 57043 1952.04 6.785 10 0 1966.26 815.357 76.065 0 0 0 +57043 284 1 57042 57044 1952.04 6.785 10 0 1967.91 805.495 76.065 0 0 0 +57044 284 1 57043 57045 1952.04 6.785 10 0 1969.57 795.633 76.065 0 0 0 +57045 284 1 57044 57046 1952.04 6.785 10 0 1971.22 785.771 76.065 0 0 0 +57046 284 1 57045 57047 1952.04 6.785 10 0 1972.88 775.909 76.065 0 0 0 +57047 284 1 57046 57048 1952.04 6.785 10 0 1974.53 766.046 76.065 0 0 0 +57048 284 1 57047 57049 1952.04 6.785 10 0 1976.19 756.184 76.065 0 0 0 +57049 284 1 57048 57050 1952.04 6.785 10 0 1977.84 746.322 76.065 0 0 0 +57050 284 1 57049 57051 1952.04 6.785 10 0 1979.5 736.46 76.065 0 0 0 +57051 284 1 57050 57052 1952.04 6.785 10 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852.143 -2352.23 92.635 0 0 0 +73731 367 1 73730 73732 1952.04 6.785 10 0 855.739 -2361.56 92.635 0 0 0 +73732 367 1 73731 73733 1952.04 6.785 10 0 859.334 -2370.89 92.635 0 0 0 +73733 367 1 73732 73734 1952.04 6.785 10 0 862.93 -2380.22 92.635 0 0 0 +73734 367 1 73733 73735 1952.04 6.785 10 0 866.525 -2389.55 92.635 0 0 0 +73735 367 1 73734 73736 1952.04 6.785 10 0 870.121 -2398.89 92.635 0 0 0 +73736 367 1 73735 73737 1952.04 6.785 10 0 873.716 -2408.22 92.635 0 0 0 +73737 367 1 73736 73738 1952.04 6.785 10 0 877.312 -2417.55 92.635 0 0 0 +73738 367 1 73737 73739 1952.04 6.785 10 0 880.907 -2426.88 92.635 0 0 0 +73739 367 1 73738 73740 1952.04 6.785 10 0 884.503 -2436.21 92.635 0 0 0 +73740 367 1 73739 73741 1952.04 6.785 10 0 888.098 -2445.54 92.635 0 0 0 +73741 367 1 73740 73742 1952.04 6.785 10 0 891.694 -2454.87 92.635 0 0 0 +73742 367 1 73741 73743 1952.04 6.785 10 0 895.289 -2464.2 92.635 0 0 0 +73743 367 1 73742 73744 1952.04 6.785 10 0 898.885 -2473.54 92.635 0 0 0 +73744 367 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74741 74743 1952.04 6.785 10 0 1746.56 799.087 92.635 0 0 0 +74743 372 1 74742 74744 1952.04 6.785 10 0 1755.16 793.98 92.635 0 0 0 +74744 372 1 74743 74745 1952.04 6.785 10 0 1763.76 788.872 92.635 0 0 0 +74745 372 1 74744 74746 1952.04 6.785 10 0 1772.35 783.765 92.635 0 0 0 +74746 372 1 74745 74747 1952.04 6.785 10 0 1780.95 778.658 92.635 0 0 0 +74747 372 1 74746 74748 1952.04 6.785 10 0 1789.55 773.551 92.635 0 0 0 +74748 372 1 74747 74749 1952.04 6.785 10 0 1798.15 768.444 92.635 0 0 0 +74749 372 1 74748 74750 1952.04 6.785 10 0 1806.74 763.337 92.635 0 0 0 +74750 372 1 74749 74751 1952.04 6.785 10 0 1815.34 758.23 92.635 0 0 0 +74751 372 1 74750 74752 1952.04 6.785 10 0 1823.94 753.122 92.635 0 0 0 +74752 372 1 74751 74753 1952.04 6.785 10 0 1832.54 748.015 92.635 0 0 0 +74753 372 1 74752 74754 1952.04 6.785 10 0 1841.13 742.908 92.635 0 0 0 +74754 372 1 74753 74755 1952.04 6.785 10 0 1849.73 737.801 92.635 0 0 0 +74755 372 1 74754 74756 1952.04 6.785 10 0 1858.33 732.694 92.635 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661.194 92.635 0 0 0 +74770 372 1 74769 74771 1952.04 6.785 10 0 1987.29 656.087 92.635 0 0 0 +74771 372 1 74770 74772 1952.04 6.785 10 0 1995.89 650.98 92.635 0 0 0 +74772 372 1 74771 -1 976.018 6.785 0 0 2004.49 645.873 92.635 0 0 0 +74773 373 1 -1 74774 976.018 6.785 10 0 1799.93 1091.75 92.635 0 0 0 +74774 373 1 74773 74775 1952.04 6.785 10 0 1795 1100.45 92.635 0 0 0 +74775 373 1 74774 74776 1952.04 6.785 10 0 1790.07 1109.15 92.635 0 0 0 +74776 373 1 74775 74777 1952.04 6.785 10 0 1785.13 1117.85 92.635 0 0 0 +74777 373 1 74776 74778 1952.04 6.785 10 0 1780.2 1126.55 92.635 0 0 0 +74778 373 1 74777 74779 1952.04 6.785 10 0 1775.27 1135.25 92.635 0 0 0 +74779 373 1 74778 74780 1952.04 6.785 10 0 1770.34 1143.95 92.635 0 0 0 +74780 373 1 74779 74781 1952.04 6.785 10 0 1765.41 1152.65 92.635 0 0 0 +74781 373 1 74780 74782 1952.04 6.785 10 0 1760.48 1161.35 92.635 0 0 0 +74782 373 1 74781 74783 1952.04 6.785 10 0 1755.54 1170.05 92.635 0 0 0 +74783 373 1 74782 74784 1952.04 6.785 10 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723.092 241.964 92.635 0 0 0 +76823 383 1 76822 76824 1952.04 6.785 10 0 713.773 245.591 92.635 0 0 0 +76824 383 1 76823 76825 1952.04 6.785 10 0 704.454 249.219 92.635 0 0 0 +76825 383 1 76824 76826 1952.04 6.785 10 0 695.135 252.846 92.635 0 0 0 +76826 383 1 76825 76827 1952.04 6.785 10 0 685.816 256.473 92.635 0 0 0 +76827 383 1 76826 76828 1952.04 6.785 10 0 676.497 260.101 92.635 0 0 0 +76828 383 1 76827 76829 1952.04 6.785 10 0 667.178 263.728 92.635 0 0 0 +76829 383 1 76828 76830 1952.04 6.785 10 0 657.859 267.355 92.635 0 0 0 +76830 383 1 76829 76831 1952.04 6.785 10 0 648.541 270.982 92.635 0 0 0 +76831 383 1 76830 76832 1952.04 6.785 10 0 639.222 274.61 92.635 0 0 0 +76832 383 1 76831 76833 1952.04 6.785 10 0 629.903 278.237 92.635 0 0 0 +76833 383 1 76832 76834 1952.04 6.785 10 0 620.584 281.864 92.635 0 0 0 +76834 383 1 76833 76835 1952.04 6.785 10 0 611.265 285.491 92.635 0 0 0 +76835 383 1 76834 76836 1952.04 6.785 10 0 601.946 289.119 92.635 0 0 0 +76836 383 1 76835 76837 1952.04 6.785 10 0 592.627 292.746 92.635 0 0 0 +76837 383 1 76836 76838 1952.04 6.785 10 0 583.308 296.373 92.635 0 0 0 +76838 383 1 76837 76839 1952.04 6.785 10 0 573.989 300.001 92.635 0 0 0 +76839 383 1 76838 76840 1952.04 6.785 10 0 564.67 303.628 92.635 0 0 0 +76840 383 1 76839 76841 1952.04 6.785 10 0 555.351 307.255 92.635 0 0 0 +76841 383 1 76840 76842 1952.04 6.785 10 0 546.032 310.882 92.635 0 0 0 +76842 383 1 76841 76843 1952.04 6.785 10 0 536.713 314.51 92.635 0 0 0 +76843 383 1 76842 76844 1952.04 6.785 10 0 527.394 318.137 92.635 0 0 0 +76844 383 1 76843 76845 1952.04 6.785 10 0 518.075 321.764 92.635 0 0 0 +76845 383 1 76844 76846 1952.04 6.785 10 0 508.756 325.392 92.635 0 0 0 +76846 383 1 76845 76847 1952.04 6.785 10 0 499.437 329.019 92.635 0 0 0 +76847 383 1 76846 76848 1952.04 6.785 10 0 490.118 332.646 92.635 0 0 0 +76848 383 1 76847 76849 1952.04 6.785 10 0 480.799 336.273 92.635 0 0 0 +76849 383 1 76848 76850 1952.04 6.785 10 0 471.48 339.901 92.635 0 0 0 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390.682 92.635 0 0 0 +76864 383 1 76863 76865 1952.04 6.785 10 0 331.696 394.31 92.635 0 0 0 +76865 383 1 76864 76866 1952.04 6.785 10 0 322.377 397.937 92.635 0 0 0 +76866 383 1 76865 76867 1952.04 6.785 10 0 313.058 401.564 92.635 0 0 0 +76867 383 1 76866 76868 1952.04 6.785 10 0 303.739 405.192 92.635 0 0 0 +76868 383 1 76867 76869 1952.04 6.785 10 0 294.42 408.819 92.635 0 0 0 +76869 383 1 76868 76870 1952.04 6.785 10 0 285.101 412.446 92.635 0 0 0 +76870 383 1 76869 76871 1952.04 6.785 10 0 275.782 416.073 92.635 0 0 0 +76871 383 1 76870 76872 1952.04 6.785 10 0 266.463 419.701 92.635 0 0 0 +76872 383 1 76871 76873 1952.04 6.785 10 0 257.145 423.328 92.635 0 0 0 +76873 383 1 76872 76874 1952.04 6.785 10 0 247.826 426.955 92.635 0 0 0 +76874 383 1 76873 76875 1952.04 6.785 10 0 238.507 430.583 92.635 0 0 0 +76875 383 1 76874 76876 1952.04 6.785 10 0 229.188 434.21 92.635 0 0 0 +76876 383 1 76875 76877 1952.04 6.785 10 0 219.869 437.837 92.635 0 0 0 +76877 383 1 76876 76878 1952.04 6.785 10 0 210.55 441.464 92.635 0 0 0 +76878 383 1 76877 76879 1952.04 6.785 10 0 201.231 445.092 92.635 0 0 0 +76879 383 1 76878 76880 1952.04 6.785 10 0 191.912 448.719 92.635 0 0 0 +76880 383 1 76879 76881 1952.04 6.785 10 0 182.593 452.346 92.635 0 0 0 +76881 383 1 76880 76882 1952.04 6.785 10 0 173.274 455.973 92.635 0 0 0 +76882 383 1 76881 76883 1952.04 6.785 10 0 163.955 459.601 92.635 0 0 0 +76883 383 1 76882 76884 1952.04 6.785 10 0 154.636 463.228 92.635 0 0 0 +76884 383 1 76883 76885 1952.04 6.785 10 0 145.317 466.855 92.635 0 0 0 +76885 383 1 76884 76886 1952.04 6.785 10 0 135.998 470.483 92.635 0 0 0 +76886 383 1 76885 76887 1952.04 6.785 10 0 126.679 474.11 92.635 0 0 0 +76887 383 1 76886 76888 1952.04 6.785 10 0 117.36 477.737 92.635 0 0 0 +76888 383 1 76887 76889 1952.04 6.785 10 0 108.041 481.364 92.635 0 0 0 +76889 383 1 76888 76890 1952.04 6.785 10 0 98.7223 484.992 92.635 0 0 0 +76890 383 1 76889 76891 1952.04 6.785 10 0 89.4034 488.619 92.635 0 0 0 +76891 383 1 76890 76892 1952.04 6.785 10 0 80.0844 492.246 92.635 0 0 0 +76892 383 1 76891 76893 1952.04 6.785 10 0 70.7655 495.874 92.635 0 0 0 +76893 383 1 76892 76894 1952.04 6.785 10 0 61.4465 499.501 92.635 0 0 0 +76894 383 1 76893 76895 1952.04 6.785 10 0 52.1276 503.128 92.635 0 0 0 +76895 383 1 76894 76896 1952.04 6.785 10 0 42.8086 506.755 92.635 0 0 0 +76896 383 1 76895 76897 1952.04 6.785 10 0 33.4897 510.383 92.635 0 0 0 +76897 383 1 76896 76898 1952.04 6.785 10 0 24.1707 514.01 92.635 0 0 0 +76898 383 1 76897 76899 1952.04 6.785 10 0 14.8518 517.637 92.635 0 0 0 +76899 383 1 76898 76900 1952.04 6.785 10 0 5.53282 521.264 92.635 0 0 0 +76900 383 1 76899 76901 1952.04 6.785 10 0 -3.78613 524.892 92.635 0 0 0 +76901 383 1 76900 76902 1952.04 6.785 10 0 -13.1051 528.519 92.635 0 0 0 +76902 383 1 76901 76903 1952.04 6.785 10 0 -22.424 532.146 92.635 0 0 0 +76903 383 1 76902 76904 1952.04 6.785 10 0 -31.743 535.774 92.635 0 0 0 +76904 383 1 76903 76905 1952.04 6.785 10 0 -41.0619 539.401 92.635 0 0 0 +76905 383 1 76904 76906 1952.04 6.785 10 0 -50.3809 543.028 92.635 0 0 0 +76906 383 1 76905 76907 1952.04 6.785 10 0 -59.6998 546.655 92.635 0 0 0 +76907 383 1 76906 76908 1952.04 6.785 10 0 -69.0188 550.283 92.635 0 0 0 +76908 383 1 76907 76909 1952.04 6.785 10 0 -78.3377 553.91 92.635 0 0 0 +76909 383 1 76908 76910 1952.04 6.785 10 0 -87.6567 557.537 92.635 0 0 0 +76910 383 1 76909 76911 1952.04 6.785 10 0 -96.9756 561.164 92.635 0 0 0 +76911 383 1 76910 76912 1952.04 6.785 10 0 -106.295 564.792 92.635 0 0 0 +76912 383 1 76911 76913 1952.04 6.785 10 0 -115.614 568.419 92.635 0 0 0 +76913 383 1 76912 76914 1952.04 6.785 10 0 -124.933 572.046 92.635 0 0 0 +76914 383 1 76913 76915 1952.04 6.785 10 0 -134.251 575.674 92.635 0 0 0 +76915 383 1 76914 76916 1952.04 6.785 10 0 -143.57 579.301 92.635 0 0 0 +76916 383 1 76915 76917 1952.04 6.785 10 0 -152.889 582.928 92.635 0 0 0 +76917 383 1 76916 76918 1952.04 6.785 10 0 -162.208 586.555 92.635 0 0 0 +76918 383 1 76917 76919 1952.04 6.785 10 0 -171.527 590.183 92.635 0 0 0 +76919 383 1 76918 76920 1952.04 6.785 10 0 -180.846 593.81 92.635 0 0 0 +76920 383 1 76919 76921 1952.04 6.785 10 0 -190.165 597.437 92.635 0 0 0 +76921 383 1 76920 76922 1952.04 6.785 10 0 -199.484 601.065 92.635 0 0 0 +76922 383 1 76921 76923 1952.04 6.785 10 0 -208.803 604.692 92.635 0 0 0 +76923 383 1 76922 76924 1952.04 6.785 10 0 -218.122 608.319 92.635 0 0 0 +76924 383 1 76923 76925 1952.04 6.785 10 0 -227.441 611.946 92.635 0 0 0 +76925 383 1 76924 76926 1952.04 6.785 10 0 -236.76 615.574 92.635 0 0 0 +76926 383 1 76925 76927 1952.04 6.785 10 0 -246.079 619.201 92.635 0 0 0 +76927 383 1 76926 76928 1952.04 6.785 10 0 -255.398 622.828 92.635 0 0 0 +76928 383 1 76927 76929 1952.04 6.785 10 0 -264.717 626.455 92.635 0 0 0 +76929 383 1 76928 76930 1952.04 6.785 10 0 -274.036 630.083 92.635 0 0 0 +76930 383 1 76929 76931 1952.04 6.785 10 0 -283.355 633.71 92.635 0 0 0 +76931 383 1 76930 76932 1952.04 6.785 10 0 -292.674 637.337 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1952.04 6.785 10 0 -423.139 688.119 92.635 0 0 0 +76946 383 1 76945 76947 1952.04 6.785 10 0 -432.458 691.746 92.635 0 0 0 +76947 383 1 76946 76948 1952.04 6.785 10 0 -441.777 695.374 92.635 0 0 0 +76948 383 1 76947 76949 1952.04 6.785 10 0 -451.096 699.001 92.635 0 0 0 +76949 383 1 76948 76950 1952.04 6.785 10 0 -460.415 702.628 92.635 0 0 0 +76950 383 1 76949 76951 1952.04 6.785 10 0 -469.734 706.256 92.635 0 0 0 +76951 383 1 76950 76952 1952.04 6.785 10 0 -479.053 709.883 92.635 0 0 0 +76952 383 1 76951 76953 1952.04 6.785 10 0 -488.372 713.51 92.635 0 0 0 +76953 383 1 76952 76954 1952.04 6.785 10 0 -497.691 717.137 92.635 0 0 0 +76954 383 1 76953 76955 1952.04 6.785 10 0 -507.01 720.765 92.635 0 0 0 +76955 383 1 76954 76956 1952.04 6.785 10 0 -516.328 724.392 92.635 0 0 0 +76956 383 1 76955 76957 1952.04 6.785 10 0 -525.647 728.019 92.635 0 0 0 +76957 383 1 76956 76958 1952.04 6.785 10 0 -534.966 731.646 92.635 0 0 0 +76958 383 1 76957 76959 1952.04 6.785 10 0 -544.285 735.274 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1952.04 6.785 10 0 -674.751 786.056 92.635 0 0 0 +76973 383 1 76972 76974 1952.04 6.785 10 0 -684.07 789.683 92.635 0 0 0 +76974 383 1 76973 76975 1952.04 6.785 10 0 -693.389 793.31 92.635 0 0 0 +76975 383 1 76974 76976 1952.04 6.785 10 0 -702.708 796.937 92.635 0 0 0 +76976 383 1 76975 76977 1952.04 6.785 10 0 -712.026 800.565 92.635 0 0 0 +76977 383 1 76976 76978 1952.04 6.785 10 0 -721.345 804.192 92.635 0 0 0 +76978 383 1 76977 76979 1952.04 6.785 10 0 -730.664 807.819 92.635 0 0 0 +76979 383 1 76978 76980 1952.04 6.785 10 0 -739.983 811.447 92.635 0 0 0 +76980 383 1 76979 76981 1952.04 6.785 10 0 -749.302 815.074 92.635 0 0 0 +76981 383 1 76980 76982 1952.04 6.785 10 0 -758.621 818.701 92.635 0 0 0 +76982 383 1 76981 76983 1952.04 6.785 10 0 -767.94 822.328 92.635 0 0 0 +76983 383 1 76982 -1 976.018 6.785 0 0 -777.259 825.956 92.635 0 0 0 +76984 384 1 -1 76985 976.018 6.785 10 0 464.815 3084.3 92.635 0 0 0 +76985 384 1 76984 76986 1952.04 6.785 10 0 470.04 3075.77 92.635 0 0 0 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2956.4 92.635 0 0 0 +77000 384 1 76999 77001 1952.04 6.785 10 0 548.412 2947.88 92.635 0 0 0 +77001 384 1 77000 77002 1952.04 6.785 10 0 553.637 2939.35 92.635 0 0 0 +77002 384 1 77001 77003 1952.04 6.785 10 0 558.862 2930.82 92.635 0 0 0 +77003 384 1 77002 77004 1952.04 6.785 10 0 564.087 2922.3 92.635 0 0 0 +77004 384 1 77003 77005 1952.04 6.785 10 0 569.312 2913.77 92.635 0 0 0 +77005 384 1 77004 77006 1952.04 6.785 10 0 574.536 2905.24 92.635 0 0 0 +77006 384 1 77005 77007 1952.04 6.785 10 0 579.761 2896.72 92.635 0 0 0 +77007 384 1 77006 77008 1952.04 6.785 10 0 584.986 2888.19 92.635 0 0 0 +77008 384 1 77007 77009 1952.04 6.785 10 0 590.211 2879.66 92.635 0 0 0 +77009 384 1 77008 77010 1952.04 6.785 10 0 595.436 2871.14 92.635 0 0 0 +77010 384 1 77009 77011 1952.04 6.785 10 0 600.66 2862.61 92.635 0 0 0 +77011 384 1 77010 77012 1952.04 6.785 10 0 605.885 2854.08 92.635 0 0 0 +77012 384 1 77011 77013 1952.04 6.785 10 0 611.11 2845.56 92.635 0 0 0 +77013 384 1 77012 77014 1952.04 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404.631 92.635 0 0 0 +78865 393 1 78864 78866 1952.04 6.785 10 0 1819.99 411.438 92.635 0 0 0 +78866 393 1 78865 78867 1952.04 6.785 10 0 1812.66 418.246 92.635 0 0 0 +78867 393 1 78866 78868 1952.04 6.785 10 0 1805.34 425.053 92.635 0 0 0 +78868 393 1 78867 78869 1952.04 6.785 10 0 1798.01 431.861 92.635 0 0 0 +78869 393 1 78868 78870 1952.04 6.785 10 0 1790.69 438.668 92.635 0 0 0 +78870 393 1 78869 78871 1952.04 6.785 10 0 1783.36 445.476 92.635 0 0 0 +78871 393 1 78870 78872 1952.04 6.785 10 0 1776.04 452.283 92.635 0 0 0 +78872 393 1 78871 78873 1952.04 6.785 10 0 1768.71 459.091 92.635 0 0 0 +78873 393 1 78872 78874 1952.04 6.785 10 0 1761.39 465.899 92.635 0 0 0 +78874 393 1 78873 78875 1952.04 6.785 10 0 1754.06 472.706 92.635 0 0 0 +78875 393 1 78874 78876 1952.04 6.785 10 0 1746.74 479.514 92.635 0 0 0 +78876 393 1 78875 78877 1952.04 6.785 10 0 1739.41 486.321 92.635 0 0 0 +78877 393 1 78876 78878 1952.04 6.785 10 0 1732.09 493.129 92.635 0 0 0 +78878 393 1 78877 78879 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0 0 0 +79456 396 1 79455 79457 1952.04 6.785 10 0 -1619.35 -994.648 92.635 0 0 0 +79457 396 1 79456 79458 1952.04 6.785 10 0 -1624.15 -1003.42 92.635 0 0 0 +79458 396 1 79457 79459 1952.04 6.785 10 0 -1628.96 -1012.19 92.635 0 0 0 +79459 396 1 79458 79460 1952.04 6.785 10 0 -1633.77 -1020.96 92.635 0 0 0 +79460 396 1 79459 79461 1952.04 6.785 10 0 -1638.57 -1029.72 92.635 0 0 0 +79461 396 1 79460 79462 1952.04 6.785 10 0 -1643.38 -1038.49 92.635 0 0 0 +79462 396 1 79461 79463 1952.04 6.785 10 0 -1648.19 -1047.26 92.635 0 0 0 +79463 396 1 79462 79464 1952.04 6.785 10 0 -1652.99 -1056.03 92.635 0 0 0 +79464 396 1 79463 79465 1952.04 6.785 10 0 -1657.8 -1064.8 92.635 0 0 0 +79465 396 1 79464 79466 1952.04 6.785 10 0 -1662.61 -1073.57 92.635 0 0 0 +79466 396 1 79465 79467 1952.04 6.785 10 0 -1667.41 -1082.34 92.635 0 0 0 +79467 396 1 79466 79468 1952.04 6.785 10 0 -1672.22 -1091.11 92.635 0 0 0 +79468 396 1 79467 79469 1952.04 6.785 10 0 -1677.03 -1099.88 92.635 0 0 0 +79469 396 1 79468 79470 1952.04 6.785 10 0 -1681.83 -1108.65 92.635 0 0 0 +79470 396 1 79469 79471 1952.04 6.785 10 0 -1686.64 -1117.42 92.635 0 0 0 +79471 396 1 79470 79472 1952.04 6.785 10 0 -1691.45 -1126.19 92.635 0 0 0 +79472 396 1 79471 79473 1952.04 6.785 10 0 -1696.25 -1134.95 92.635 0 0 0 +79473 396 1 79472 79474 1952.04 6.785 10 0 -1701.06 -1143.72 92.635 0 0 0 +79474 396 1 79473 79475 1952.04 6.785 10 0 -1705.86 -1152.49 92.635 0 0 0 +79475 396 1 79474 79476 1952.04 6.785 10 0 -1710.67 -1161.26 92.635 0 0 0 +79476 396 1 79475 79477 1952.04 6.785 10 0 -1715.48 -1170.03 92.635 0 0 0 +79477 396 1 79476 79478 1952.04 6.785 10 0 -1720.28 -1178.8 92.635 0 0 0 +79478 396 1 79477 79479 1952.04 6.785 10 0 -1725.09 -1187.57 92.635 0 0 0 +79479 396 1 79478 79480 1952.04 6.785 10 0 -1729.9 -1196.34 92.635 0 0 0 +79480 396 1 79479 79481 1952.04 6.785 10 0 -1734.7 -1205.11 92.635 0 0 0 +79481 396 1 79480 79482 1952.04 6.785 10 0 -1739.51 -1213.88 92.635 0 0 0 +79482 396 1 79481 79483 1952.04 6.785 10 0 -1744.32 -1222.65 92.635 0 0 0 +79483 396 1 79482 79484 1952.04 6.785 10 0 -1749.12 -1231.41 92.635 0 0 0 +79484 396 1 79483 79485 1952.04 6.785 10 0 -1753.93 -1240.18 92.635 0 0 0 +79485 396 1 79484 79486 1952.04 6.785 10 0 -1758.74 -1248.95 92.635 0 0 0 +79486 396 1 79485 79487 1952.04 6.785 10 0 -1763.54 -1257.72 92.635 0 0 0 +79487 396 1 79486 79488 1952.04 6.785 10 0 -1768.35 -1266.49 92.635 0 0 0 +79488 396 1 79487 79489 1952.04 6.785 10 0 -1773.16 -1275.26 92.635 0 0 0 +79489 396 1 79488 79490 1952.04 6.785 10 0 -1777.96 -1284.03 92.635 0 0 0 +79490 396 1 79489 79491 1952.04 6.785 10 0 -1782.77 -1292.8 92.635 0 0 0 +79491 396 1 79490 79492 1952.04 6.785 10 0 -1787.58 -1301.57 92.635 0 0 0 +79492 396 1 79491 79493 1952.04 6.785 10 0 -1792.38 -1310.34 92.635 0 0 0 +79493 396 1 79492 79494 1952.04 6.785 10 0 -1797.19 -1319.11 92.635 0 0 0 +79494 396 1 79493 79495 1952.04 6.785 10 0 -1801.99 -1327.88 92.635 0 0 0 +79495 396 1 79494 79496 1952.04 6.785 10 0 -1806.8 -1336.64 92.635 0 0 0 +79496 396 1 79495 79497 1952.04 6.785 10 0 -1811.61 -1345.41 92.635 0 0 0 +79497 396 1 79496 79498 1952.04 6.785 10 0 -1816.41 -1354.18 92.635 0 0 0 +79498 396 1 79497 79499 1952.04 6.785 10 0 -1821.22 -1362.95 92.635 0 0 0 +79499 396 1 79498 79500 1952.04 6.785 10 0 -1826.03 -1371.72 92.635 0 0 0 +79500 396 1 79499 79501 1952.04 6.785 10 0 -1830.83 -1380.49 92.635 0 0 0 +79501 396 1 79500 79502 1952.04 6.785 10 0 -1835.64 -1389.26 92.635 0 0 0 +79502 396 1 79501 79503 1952.04 6.785 10 0 -1840.45 -1398.03 92.635 0 0 0 +79503 396 1 79502 79504 1952.04 6.785 10 0 -1845.25 -1406.8 92.635 0 0 0 +79504 396 1 79503 79505 1952.04 6.785 10 0 -1850.06 -1415.57 92.635 0 0 0 +79505 396 1 79504 79506 1952.04 6.785 10 0 -1854.87 -1424.34 92.635 0 0 0 +79506 396 1 79505 79507 1952.04 6.785 10 0 -1859.67 -1433.1 92.635 0 0 0 +79507 396 1 79506 79508 1952.04 6.785 10 0 -1864.48 -1441.87 92.635 0 0 0 +79508 396 1 79507 79509 1952.04 6.785 10 0 -1869.29 -1450.64 92.635 0 0 0 +79509 396 1 79508 79510 1952.04 6.785 10 0 -1874.09 -1459.41 92.635 0 0 0 +79510 396 1 79509 79511 1952.04 6.785 10 0 -1878.9 -1468.18 92.635 0 0 0 +79511 396 1 79510 79512 1952.04 6.785 10 0 -1883.71 -1476.95 92.635 0 0 0 +79512 396 1 79511 79513 1952.04 6.785 10 0 -1888.51 -1485.72 92.635 0 0 0 +79513 396 1 79512 79514 1952.04 6.785 10 0 -1893.32 -1494.49 92.635 0 0 0 +79514 396 1 79513 79515 1952.04 6.785 10 0 -1898.12 -1503.26 92.635 0 0 0 +79515 396 1 79514 79516 1952.04 6.785 10 0 -1902.93 -1512.03 92.635 0 0 0 +79516 396 1 79515 79517 1952.04 6.785 10 0 -1907.74 -1520.8 92.635 0 0 0 +79517 396 1 79516 79518 1952.04 6.785 10 0 -1912.54 -1529.57 92.635 0 0 0 +79518 396 1 79517 79519 1952.04 6.785 10 0 -1917.35 -1538.33 92.635 0 0 0 +79519 396 1 79518 79520 1952.04 6.785 10 0 -1922.16 -1547.1 92.635 0 0 0 +79520 396 1 79519 79521 1952.04 6.785 10 0 -1926.96 -1555.87 92.635 0 0 0 +79521 396 1 79520 79522 1952.04 6.785 10 0 -1931.77 -1564.64 92.635 0 0 0 +79522 396 1 79521 79523 1952.04 6.785 10 0 -1936.58 -1573.41 92.635 0 0 0 +79523 396 1 79522 79524 1952.04 6.785 10 0 -1941.38 -1582.18 92.635 0 0 0 +79524 396 1 79523 79525 1952.04 6.785 10 0 -1946.19 -1590.95 92.635 0 0 0 +79525 396 1 79524 79526 1952.04 6.785 10 0 -1951 -1599.72 92.635 0 0 0 +79526 396 1 79525 79527 1952.04 6.785 10 0 -1955.8 -1608.49 92.635 0 0 0 +79527 396 1 79526 79528 1952.04 6.785 10 0 -1960.61 -1617.26 92.635 0 0 0 +79528 396 1 79527 79529 1952.04 6.785 10 0 -1965.42 -1626.03 92.635 0 0 0 +79529 396 1 79528 79530 1952.04 6.785 10 0 -1970.22 -1634.79 92.635 0 0 0 +79530 396 1 79529 79531 1952.04 6.785 10 0 -1975.03 -1643.56 92.635 0 0 0 +79531 396 1 79530 79532 1952.04 6.785 10 0 -1979.84 -1652.33 92.635 0 0 0 +79532 396 1 79531 79533 1952.04 6.785 10 0 -1984.64 -1661.1 92.635 0 0 0 +79533 396 1 79532 79534 1952.04 6.785 10 0 -1989.45 -1669.87 92.635 0 0 0 +79534 396 1 79533 79535 1952.04 6.785 10 0 -1994.25 -1678.64 92.635 0 0 0 +79535 396 1 79534 79536 1952.04 6.785 10 0 -1999.06 -1687.41 92.635 0 0 0 +79536 396 1 79535 79537 1952.04 6.785 10 0 -2003.87 -1696.18 92.635 0 0 0 +79537 396 1 79536 79538 1952.04 6.785 10 0 -2008.67 -1704.95 92.635 0 0 0 +79538 396 1 79537 79539 1952.04 6.785 10 0 -2013.48 -1713.72 92.635 0 0 0 +79539 396 1 79538 79540 1952.04 6.785 10 0 -2018.29 -1722.49 92.635 0 0 0 +79540 396 1 79539 79541 1952.04 6.785 10 0 -2023.09 -1731.26 92.635 0 0 0 +79541 396 1 79540 79542 1952.04 6.785 10 0 -2027.9 -1740.02 92.635 0 0 0 +79542 396 1 79541 79543 1952.04 6.785 10 0 -2032.71 -1748.79 92.635 0 0 0 +79543 396 1 79542 79544 1952.04 6.785 10 0 -2037.51 -1757.56 92.635 0 0 0 +79544 396 1 79543 79545 1952.04 6.785 10 0 -2042.32 -1766.33 92.635 0 0 0 +79545 396 1 79544 79546 1952.04 6.785 10 0 -2047.13 -1775.1 92.635 0 0 0 +79546 396 1 79545 79547 1952.04 6.785 10 0 -2051.93 -1783.87 92.635 0 0 0 +79547 396 1 79546 79548 1952.04 6.785 10 0 -2056.74 -1792.64 92.635 0 0 0 +79548 396 1 79547 79549 1952.04 6.785 10 0 -2061.55 -1801.41 92.635 0 0 0 +79549 396 1 79548 79550 1952.04 6.785 10 0 -2066.35 -1810.18 92.635 0 0 0 +79550 396 1 79549 79551 1952.04 6.785 10 0 -2071.16 -1818.95 92.635 0 0 0 +79551 396 1 79550 79552 1952.04 6.785 10 0 -2075.97 -1827.72 92.635 0 0 0 +79552 396 1 79551 79553 1952.04 6.785 10 0 -2080.77 -1836.48 92.635 0 0 0 +79553 396 1 79552 79554 1952.04 6.785 10 0 -2085.58 -1845.25 92.635 0 0 0 +79554 396 1 79553 79555 1952.04 6.785 10 0 -2090.38 -1854.02 92.635 0 0 0 +79555 396 1 79554 79556 1952.04 6.785 10 0 -2095.19 -1862.79 92.635 0 0 0 +79556 396 1 79555 79557 1952.04 6.785 10 0 -2100 -1871.56 92.635 0 0 0 +79557 396 1 79556 79558 1952.04 6.785 10 0 -2104.8 -1880.33 92.635 0 0 0 +79558 396 1 79557 79559 1952.04 6.785 10 0 -2109.61 -1889.1 92.635 0 0 0 +79559 396 1 79558 79560 1952.04 6.785 10 0 -2114.42 -1897.87 92.635 0 0 0 +79560 396 1 79559 79561 1952.04 6.785 10 0 -2119.22 -1906.64 92.635 0 0 0 +79561 396 1 79560 79562 1952.04 6.785 10 0 -2124.03 -1915.41 92.635 0 0 0 +79562 396 1 79561 79563 1952.04 6.785 10 0 -2128.84 -1924.18 92.635 0 0 0 +79563 396 1 79562 79564 1952.04 6.785 10 0 -2133.64 -1932.94 92.635 0 0 0 +79564 396 1 79563 79565 1952.04 6.785 10 0 -2138.45 -1941.71 92.635 0 0 0 +79565 396 1 79564 79566 1952.04 6.785 10 0 -2143.26 -1950.48 92.635 0 0 0 +79566 396 1 79565 79567 1952.04 6.785 10 0 -2148.06 -1959.25 92.635 0 0 0 +79567 396 1 79566 79568 1952.04 6.785 10 0 -2152.87 -1968.02 92.635 0 0 0 +79568 396 1 79567 79569 1952.04 6.785 10 0 -2157.68 -1976.79 92.635 0 0 0 +79569 396 1 79568 79570 1952.04 6.785 10 0 -2162.48 -1985.56 92.635 0 0 0 +79570 396 1 79569 79571 1952.04 6.785 10 0 -2167.29 -1994.33 92.635 0 0 0 +79571 396 1 79570 79572 1952.04 6.785 10 0 -2172.09 -2003.1 92.635 0 0 0 +79572 396 1 79571 79573 1952.04 6.785 10 0 -2176.9 -2011.87 92.635 0 0 0 +79573 396 1 79572 79574 1952.04 6.785 10 0 -2181.71 -2020.64 92.635 0 0 0 +79574 396 1 79573 79575 1952.04 6.785 10 0 -2186.51 -2029.41 92.635 0 0 0 +79575 396 1 79574 79576 1952.04 6.785 10 0 -2191.32 -2038.17 92.635 0 0 0 +79576 396 1 79575 79577 1952.04 6.785 10 0 -2196.13 -2046.94 92.635 0 0 0 +79577 396 1 79576 79578 1952.04 6.785 10 0 -2200.93 -2055.71 92.635 0 0 0 +79578 396 1 79577 79579 1952.04 6.785 10 0 -2205.74 -2064.48 92.635 0 0 0 +79579 396 1 79578 79580 1952.04 6.785 10 0 -2210.55 -2073.25 92.635 0 0 0 +79580 396 1 79579 79581 1952.04 6.785 10 0 -2215.35 -2082.02 92.635 0 0 0 +79581 396 1 79580 79582 1952.04 6.785 10 0 -2220.16 -2090.79 92.635 0 0 0 +79582 396 1 79581 79583 1952.04 6.785 10 0 -2224.97 -2099.56 92.635 0 0 0 +79583 396 1 79582 79584 1952.04 6.785 10 0 -2229.77 -2108.33 92.635 0 0 0 +79584 396 1 79583 79585 1952.04 6.785 10 0 -2234.58 -2117.1 92.635 0 0 0 +79585 396 1 79584 79586 1952.04 6.785 10 0 -2239.39 -2125.87 92.635 0 0 0 +79586 396 1 79585 79587 1952.04 6.785 10 0 -2244.19 -2134.63 92.635 0 0 0 +79587 396 1 79586 79588 1952.04 6.785 10 0 -2249 -2143.4 92.635 0 0 0 +79588 396 1 79587 79589 1952.04 6.785 10 0 -2253.81 -2152.17 92.635 0 0 0 +79589 396 1 79588 79590 1952.04 6.785 10 0 -2258.61 -2160.94 92.635 0 0 0 +79590 396 1 79589 79591 1952.04 6.785 10 0 -2263.42 -2169.71 92.635 0 0 0 +79591 396 1 79590 79592 1952.04 6.785 10 0 -2268.22 -2178.48 92.635 0 0 0 +79592 396 1 79591 79593 1952.04 6.785 10 0 -2273.03 -2187.25 92.635 0 0 0 +79593 396 1 79592 79594 1952.04 6.785 10 0 -2277.84 -2196.02 92.635 0 0 0 +79594 396 1 79593 79595 1952.04 6.785 10 0 -2282.64 -2204.79 92.635 0 0 0 +79595 396 1 79594 79596 1952.04 6.785 10 0 -2287.45 -2213.56 92.635 0 0 0 +79596 396 1 79595 -1 976.018 6.785 0 0 -2292.26 -2222.33 92.635 0 0 0 diff --git a/examples/USER/mesont/in.bundle b/examples/USER/mesont/in.bundle new file mode 100644 index 0000000000..edcb2f6cb4 --- /dev/null +++ b/examples/USER/mesont/in.bundle @@ -0,0 +1,29 @@ +processors 1 1 * +newton on +units metal +lattice sc 1.0 +boundary fs fs p +neighbor 1.0 bin +neigh_modify every 5 delay 0 check yes + +atom_style mesont +# cut, path, BendingMode, TPMType +pair_style mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0 +read_data data.bundle +pair_coeff * * + +velocity all create 6000.0 2019 +timestep 0.005 +fix 1 all nve +thermo 10 +reset_timestep 0 + +compute Es all mesont estretch +compute Eb all mesont ebend +compute Et all mesont etube +compute B all property/atom buckling + +thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et +#dump out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz + +run 100 diff --git a/examples/USER/misc/mesocnt/in.cnt b/examples/USER/mesont/in.cnt similarity index 100% rename from examples/USER/misc/mesocnt/in.cnt rename to examples/USER/mesont/in.cnt diff --git a/examples/USER/mesont/in.film b/examples/USER/mesont/in.film new file mode 100644 index 0000000000..d0a7a9fdad --- /dev/null +++ b/examples/USER/mesont/in.film @@ -0,0 +1,28 @@ +newton on +units metal +lattice sc 1.0 +boundary p p fs +neighbor 1.0 bin +neigh_modify every 5 delay 0 check yes + +atom_style mesont +# cut, path, BendingMode, TPMType +pair_style mesont/tpm 30.0 MESONT-TABTP_10_10.xrs 1 0 +read_data data.film +pair_coeff * * + +velocity all create 600.0 2019 +timestep 0.01 +fix 1 all nve +thermo 10 +reset_timestep 0 + +compute Es all mesont estretch +compute Eb all mesont ebend +compute Et all mesont etube +compute B all property/atom buckling + +thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et +#dump out_dump all custom 10 dump.film id type x y z c_Es c_Eb c_Et c_B ix iy iz + +run 20 diff --git a/examples/USER/mesont/log.2Jun2020.bundle.g++.1 b/examples/USER/mesont/log.2Jun2020.bundle.g++.1 new file mode 100644 index 0000000000..997e248f42 --- /dev/null +++ b/examples/USER/mesont/log.2Jun2020.bundle.g++.1 @@ -0,0 +1,90 @@ +LAMMPS (5 May 2020) +processors 1 1 * +newton on +units metal +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +boundary fs fs p +neighbor 1.0 bin +neigh_modify every 5 delay 0 check yes + +atom_style mesont +# cut, path, BendingMode, TPMType +pair_style mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0 +read_data data.bundle + orthogonal box = (-143.89 -143.89 0) to (143.89 143.89 220) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 77 atoms + read_data CPU = 0.000613213 secs +pair_coeff * * + +velocity all create 6000.0 2019 +timestep 0.005 +fix 1 all nve +thermo 10 +reset_timestep 0 + +compute Es all mesont estretch +compute Eb all mesont ebend +compute Et all mesont etube +compute B all property/atom buckling + +thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et +#dump out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz + +run 100 +Neighbor list info ... + update every 5 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 46 + ghost atom cutoff = 46 + binsize = 23, bins = 7 7 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mesont/tpm, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.675 | 4.675 | 4.675 Mbytes +Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et + 0 0 6000 -201.86935 58.942626 -260.81198 0 0 -260.81198 + 10 0.05 5114.1875 -201.86234 50.240607 -252.10295 4.8334861 2.3998206 -259.33626 + 20 0.1 3437.2958 -201.8522 33.767207 -235.61941 11.42384 8.3426957 -255.38594 + 30 0.15 2430.6571 -201.85242 23.878219 -225.73064 10.346152 14.72688 -250.80367 + 40 0.2 2154.4755 -201.85683 21.165074 -223.0219 6.8146112 18.325709 -248.16222 + 50 0.25 2021.7899 -201.85503 19.861601 -221.71663 9.2972022 17.644143 -248.65798 + 60 0.3 2234.553 -201.85193 21.951737 -223.80367 13.541921 13.673721 -251.01931 + 70 0.35 3099.6503 -201.85721 30.450255 -232.30747 11.833679 9.0583807 -253.19953 + 80 0.4 3849.9855 -201.8635 37.821376 -239.68487 7.9899173 6.4332848 -254.10807 + 90 0.45 3618.1311 -201.85967 35.543692 -237.40336 9.2616931 7.0452637 -253.71032 + 100 0.5 2866.2722 -201.85273 28.157602 -230.01033 12.204916 10.284525 -252.49977 +Loop time of 0.419735 on 1 procs for 100 steps with 77 atoms + +Performance: 102.922 ns/day, 0.233 hours/ns, 238.245 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.41922 | 0.41922 | 0.41922 | 0.0 | 99.88 +Neigh | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 +Comm | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 +Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.04 +Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 +Other | | 8.702e-05 | | | 0.02 + +Nlocal: 77 ave 77 max 77 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 35 ave 35 max 35 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2222 ave 2222 max 2222 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2222 +Ave neighs/atom = 28.8571 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/USER/mesont/log.2Jun2020.bundle.g++.4 b/examples/USER/mesont/log.2Jun2020.bundle.g++.4 new file mode 100644 index 0000000000..bb6b7bcfc0 --- /dev/null +++ b/examples/USER/mesont/log.2Jun2020.bundle.g++.4 @@ -0,0 +1,90 @@ +LAMMPS (5 May 2020) +processors 1 1 * +newton on +units metal +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +boundary fs fs p +neighbor 1.0 bin +neigh_modify every 5 delay 0 check yes + +atom_style mesont +# cut, path, BendingMode, TPMType +pair_style mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0 +read_data data.bundle + orthogonal box = (-143.89 -143.89 0) to (143.89 143.89 220) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 77 atoms + read_data CPU = 0.000590563 secs +pair_coeff * * + +velocity all create 6000.0 2019 +timestep 0.005 +fix 1 all nve +thermo 10 +reset_timestep 0 + +compute Es all mesont estretch +compute Eb all mesont ebend +compute Et all mesont etube +compute B all property/atom buckling + +thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et +#dump out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz + +run 100 +Neighbor list info ... + update every 5 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 46 + ghost atom cutoff = 46 + binsize = 23, bins = 7 7 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mesont/tpm, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.671 | 4.671 | 4.671 Mbytes +Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et + 0 0 6000 -201.86935 58.942626 -260.81198 0 0 -260.81198 + 10 0.05 5114.1875 -201.86234 50.240607 -252.10295 4.8334861 2.3998206 -259.33626 + 20 0.1 3437.2958 -201.8522 33.767207 -235.61941 11.42384 8.3426957 -255.38594 + 30 0.15 2430.6571 -201.85242 23.878219 -225.73064 10.346152 14.72688 -250.80367 + 40 0.2 2154.4755 -201.85683 21.165074 -223.0219 6.8146112 18.325709 -248.16222 + 50 0.25 2021.7899 -201.85503 19.861601 -221.71663 9.2972022 17.644143 -248.65798 + 60 0.3 2234.553 -201.85193 21.951737 -223.80367 13.541921 13.673721 -251.01931 + 70 0.35 3099.6503 -201.85721 30.450255 -232.30747 11.833679 9.0583807 -253.19953 + 80 0.4 3849.9855 -201.8635 37.821376 -239.68487 7.9899173 6.4332848 -254.10807 + 90 0.45 3618.1311 -201.85967 35.543692 -237.40336 9.2616931 7.0452637 -253.71032 + 100 0.5 2866.2722 -201.85273 28.157602 -230.01033 12.204916 10.284525 -252.49977 +Loop time of 0.145545 on 4 procs for 100 steps with 77 atoms + +Performance: 296.815 ns/day, 0.081 hours/ns, 687.071 timesteps/s +95.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.046723 | 0.097529 | 0.14388 | 11.0 | 67.01 +Neigh | 2.5511e-05 | 2.8729e-05 | 3.171e-05 | 0.0 | 0.02 +Comm | 0.00058556 | 0.045174 | 0.098462 | 16.5 | 31.04 +Output | 0.0001483 | 0.0010182 | 0.002851 | 3.5 | 0.70 +Modify | 3.8147e-05 | 4.065e-05 | 4.4107e-05 | 0.0 | 0.03 +Other | | 0.001755 | | | 1.21 + +Nlocal: 19.25 ave 21 max 16 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 33.25 ave 40 max 28 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 555.5 ave 606 max 460 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 2222 +Ave neighs/atom = 28.8571 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/USER/mesont/log.2Jun2020.film.g++.1 b/examples/USER/mesont/log.2Jun2020.film.g++.1 new file mode 100644 index 0000000000..6b12acc18d --- /dev/null +++ b/examples/USER/mesont/log.2Jun2020.film.g++.1 @@ -0,0 +1,81 @@ +LAMMPS (5 May 2020) +newton on +units metal +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +boundary p p fs +neighbor 1.0 bin +neigh_modify every 5 delay 0 check yes + +atom_style mesont +# cut, path, BendingMode, TPMType +pair_style mesont/tpm 30.0 MESONT-TABTP_10_10.xrs 1 0 +read_data data.film + orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 79596 atoms + read_data CPU = 0.0860629 secs +pair_coeff * * + +velocity all create 600.0 2019 +timestep 0.01 +fix 1 all nve +thermo 10 +reset_timestep 0 + +compute Es all mesont estretch +compute Eb all mesont ebend +compute Et all mesont etube +compute B all property/atom buckling + +thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et +#dump out_dump all custom 10 dump.film id type x y z c_Es c_Eb c_Et c_B ix iy iz + +run 20 +Neighbor list info ... + update every 5 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 31 + ghost atom cutoff = 31 + binsize = 15.5, bins = 323 323 26 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mesont/tpm, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 37.43 | 37.43 | 37.43 Mbytes +Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et + 0 0 600 1347.2158 6173.0767 -4825.8609 28.669574 21.29406 -4875.8245 + 10 0.1 389.40755 1373.7864 4006.4045 -2632.6181 848.00267 1404.4323 -4885.053 + 20 0.2 313.65714 1399.9427 3227.0494 -1827.1067 1201.1732 1882.1342 -4910.4141 +Loop time of 10.2438 on 1 procs for 20 steps with 79596 atoms + +Performance: 1.687 ns/day, 14.228 hours/ns, 1.952 timesteps/s +99.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.226 | 10.226 | 10.226 | 0.0 | 99.82 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.01 +Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 +Modify | 0.015165 | 0.015165 | 0.015165 | 0.0 | 0.15 +Other | | 0.001869 | | | 0.02 + +Nlocal: 79596 ave 79596 max 79596 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1879 ave 1879 max 1879 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 642270 ave 642270 max 642270 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 642270 +Ave neighs/atom = 8.06912 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:11 diff --git a/examples/USER/mesont/log.2Jun2020.film.g++.4 b/examples/USER/mesont/log.2Jun2020.film.g++.4 new file mode 100644 index 0000000000..7411b6d611 --- /dev/null +++ b/examples/USER/mesont/log.2Jun2020.film.g++.4 @@ -0,0 +1,81 @@ +LAMMPS (5 May 2020) +newton on +units metal +lattice sc 1.0 +Lattice spacing in x,y,z = 1 1 1 +boundary p p fs +neighbor 1.0 bin +neigh_modify every 5 delay 0 check yes + +atom_style mesont +# cut, path, BendingMode, TPMType +pair_style mesont/tpm 30.0 MESONT-TABTP_10_10.xrs 1 0 +read_data data.film + orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 79596 atoms + read_data CPU = 0.0704217 secs +pair_coeff * * + +velocity all create 600.0 2019 +timestep 0.01 +fix 1 all nve +thermo 10 +reset_timestep 0 + +compute Es all mesont estretch +compute Eb all mesont ebend +compute Et all mesont etube +compute B all property/atom buckling + +thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et +#dump out_dump all custom 10 dump.film id type x y z c_Es c_Eb c_Et c_B ix iy iz + +run 20 +Neighbor list info ... + update every 5 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 31 + ghost atom cutoff = 31 + binsize = 15.5, bins = 323 323 26 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mesont/tpm, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.81 | 12.81 | 12.83 Mbytes +Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et + 0 0 600 1347.2158 6173.0767 -4825.8609 28.669574 21.29406 -4875.8245 + 10 0.1 389.40755 1373.7864 4006.4045 -2632.6181 848.00267 1404.4323 -4885.053 + 20 0.2 313.65714 1399.9427 3227.0494 -1827.1067 1201.1732 1882.1342 -4910.4141 +Loop time of 3.67186 on 4 procs for 20 steps with 79596 atoms + +Performance: 4.706 ns/day, 5.100 hours/ns, 5.447 timesteps/s +95.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.7317 | 3.1286 | 3.6556 | 18.8 | 85.20 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0036943 | 0.53094 | 0.92822 | 45.8 | 14.46 +Output | 0.00026512 | 0.00035298 | 0.00055647 | 0.0 | 0.01 +Modify | 0.010463 | 0.010884 | 0.011153 | 0.3 | 0.30 +Other | | 0.001109 | | | 0.03 + +Nlocal: 19899 ave 21951 max 18667 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 970.75 ave 1031 max 920 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 160568 ave 181723 max 147382 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 642270 +Ave neighs/atom = 8.06912 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/USER/misc/mesocnt/log.9Jan20.cnt.g++.1 b/examples/USER/mesont/log.9Jan20.cnt.g++.1 similarity index 100% rename from examples/USER/misc/mesocnt/log.9Jan20.cnt.g++.1 rename to examples/USER/mesont/log.9Jan20.cnt.g++.1 diff --git a/examples/USER/misc/mesocnt/log.9Jan20.cnt.g++.4 b/examples/USER/mesont/log.9Jan20.cnt.g++.4 similarity index 100% rename from examples/USER/misc/mesocnt/log.9Jan20.cnt.g++.4 rename to examples/USER/mesont/log.9Jan20.cnt.g++.4 diff --git a/examples/USER/misc/mesocnt/C_10_10.mesocnt b/examples/USER/misc/mesocnt/C_10_10.mesocnt deleted file mode 120000 index f9a51e6428..0000000000 --- a/examples/USER/misc/mesocnt/C_10_10.mesocnt +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/C_10_10.mesocnt \ No newline at end of file diff --git a/lib/mesont/.depend b/lib/mesont/.depend new file mode 100644 index 0000000000..bd49eadde8 --- /dev/null +++ b/lib/mesont/.depend @@ -0,0 +1,13 @@ +CNTPot.o: CNTPot.f90 TPMLib.o +ExportCNT.o: ExportCNT.f90 CNTPot.o TPMLib.o TubePotMono.o TPMForceField.o +LinFun2.o: LinFun2.f90 +Spline1.o: Spline1.f90 +Spline2.o: Spline2.f90 Spline1.o +TPMForceField.o: TPMForceField.f90 CNTPot.o TPMM0.o TPMM1.o +TPMGeom.o: TPMGeom.f90 TPMLib.o +TPMLib.o: TPMLib.f90 +TPMM0.o: TPMM0.f90 TubePotMono.o +TPMM1.o: TPMM1.f90 TubePotMono.o +TubePotBase.o: TubePotBase.f90 TPMLib.o +TubePotMono.o: TubePotMono.f90 TPMLib.o TPMGeom.o TubePotBase.o TubePotTrue.o LinFun2.o Spline2.o +TubePotTrue.o: TubePotTrue.f90 TPMGeom.o TubePotBase.o diff --git a/lib/mesont/.gitignore b/lib/mesont/.gitignore new file mode 100644 index 0000000000..63a7748cf4 --- /dev/null +++ b/lib/mesont/.gitignore @@ -0,0 +1 @@ +*.mod diff --git a/lib/mesont/CNTPot.f90 b/lib/mesont/CNTPot.f90 new file mode 100644 index 0000000000..c74b485274 --- /dev/null +++ b/lib/mesont/CNTPot.f90 @@ -0,0 +1,714 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module CNTPot !************************************************************************************* +! +! Mesoscopic potential for internal modes in CNTs. +! +!--------------------------------------------------------------------------------------------------- +! +! Carbon nanotubes internal potentials: +! CNTSTRH0, harmonic stretching potential of type 0 with constant Young's modulus +! CNTSTRH1, harmonic stretching potential of type 1 with variable Young's modulus +! CNTSTRNH0, non-harmonic stretching with fracture potential of type 0 +! CNTSTRNH1, non-harmonic stretching with fracture potential of type 1 +! CNTBNDH, harmonic bending potential +! CNTBNDHB, harmonic bending-buckling potential +! CNTBNDHBF, harmonic bending-buckling potential with fracture +! CNTTRS, torsion potential +! CNTBRT, breathing potential +! +! The functional form and force constants of harmonic stretching, bending and +! torsion potentials are taken from: +! L.V. Zhigilei, Ch. Wei, D. Srivastava, Phys. Rev. B 71, 165417 (2005) +! +! The model of stress-strain curve for the non-harmonic potential with fracture +! is developed and parameterized using the following constants +! -- Young's modulus +! -- maximum linear strain (only for the NH potential of type 1) +! -- tensile strength (or fracture strain) +! -- strain at failure (or fracture strain) +! -- maximum strain. +! All these parameters are assumed to be independent of CNT radius or chriality type. +! In this model, the true strain at failure CNTSTREft and true tensile strength +! CNTSTRSft are slightly different from the imposed values CNTSTREf and CNTSTRSf. +! +! The non-harmonic stretching potentials of types 0 and 1 are different from +! each other by the functional form of the stress-strain curve +! +! Different parameterizations of CNTSTRH0, CNTSTRNH0 and CNTSTRNH1 potentials can be chosen, +! see subroutine CNTSTRSetParameterization +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 13.00, 2020 +! +!*************************************************************************************************** + +use TPMLib +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + integer(c_int), parameter :: CNTPOT_STRETCHING = 0 + integer(c_int), parameter :: CNTPOT_SBUCKLING = 1 + integer(c_int), parameter :: CNTPOT_SFRACTURE = 2 + + integer(c_int), parameter :: CNTPOT_BENDING = 3 + integer(c_int), parameter :: CNTPOT_BBUCKLING = 4 + integer(c_int), parameter :: CNTPOT_BFRACTURE = 5 + + ! Harmonic stretching model (constant Young's modulus) + integer(c_int), parameter :: CNTSTRMODEL_H0 = 0 + ! Harmonic stretching model (Young's modulus depends on radius) + integer(c_int), parameter :: CNTSTRMODEL_H1 = 1 + ! Non-harmonic stretching with fracture, potential of type 0 + integer(c_int), parameter :: CNTSTRMODEL_NH0F = 2 + ! Non-harmonic stretching without fracture, potential of type 1 + integer(c_int), parameter :: CNTSTRMODEL_NH1 = 3 + ! Non-harmonic stretching with fracture, potential of type 1 + integer(c_int), parameter :: CNTSTRMODEL_NH1F = 4 + ! Harmonic stretching model + axial buckling + integer(c_int), parameter :: CNTSTRMODEL_H1B = 5 + ! Harmonic stretching model + axial buckling + hysteresis + integer(c_int), parameter :: CNTSTRMODEL_H1BH = 6 + + integer(c_int), parameter :: CNTBNDMODEL_H = 0 ! Harmonic bending model + integer(c_int), parameter :: CNTBNDMODEL_HB = 1 ! Harmonic bending - buckling model + integer(c_int), parameter :: CNTBNDMODEL_HBF = 2 ! Harmonic bending - buckling - fracture model + integer(c_int), parameter :: CNTBNDMODEL_HBH = 3 ! Harmonic bending - buckling + Hysteresis + + integer(c_int), parameter :: CNTPOTNMAX = 4000 ! Maximum number of points in the interpolation tables + +!--------------------------------------------------------------------------------------------------- +! Parameters of potentials +!--------------------------------------------------------------------------------------------------- + + ! Stretching potential + + ! Type of the bending model + integer(c_int) :: CNTSTRModel = CNTSTRMODEL_H1 + ! Type of parameterization + integer(c_int) :: CNTSTRParams = 0 + ! Type of dependence of the Young's modulus on tube radius + integer(c_int) :: CNTSTRYMT = 0 + + ! Parameters of non-harmonic potential and fracture model + real(c_double) :: CNTSTRR0 = 6.8d+00 ! Reference radius of nanotubes (A) + ! (this parameter is not used for the model + ! parametrization, but only for calculation of the + ! force constant in eV/A) + real(c_double) :: CNTSTRD0 = 3.4d+00 ! CNT wall thickness (A) + real(c_double) :: CNTSTREmin = -0.4d+00 ! Minimum strain in tabulated potential + real(c_double) :: CNTSTREmax = 0.13d+00 ! Maximum strain in tabulated potential. + ! Simultaneously, U=0 if E> CNTSTREmax + real(c_double) :: CNTSTREl = 5.0d-02 ! Maximum linear strain + real(c_double) :: CNTSTREf = 12.0d-02 ! Strain at failure + real(c_double) :: CNTSTRS0 = 0.850e+12 ! Young's modulus (Pa) + real(c_double) :: CNTSTRSl ! Maximum linear stress (Pa) + real(c_double) :: CNTSTRSf = 75.0d+09 ! Tensile strength (Pa) + real(c_double) :: CNTSTRF0 ! Elastic force constant (eV/A**2) + real(c_double) :: CNTSTRFl ! Maximal linear force, (eV/A**2) + real(c_double) :: CNTSTRFf ! Tensile force at failure (eV/A**2) + real(c_double) :: CNTSTRSi ! Maximum stress (not used in the model) (Pa) + real(c_double) :: CNTSTRDf ! dF/dE at failure + + real(c_double) :: CNTSTRAA, CNTSTRBB ! + real(c_double) :: CNTSTRAAA, CNTSTRBBB ! Auxiliary constants + real(c_double) :: CNTSTRUl, CNTSTRUf ! + + ! Axial buckling - hysteresis approach + real(c_double) :: CNTSTREc = -0.0142d+00 ! The minimum buckling strain + real(c_double) :: CNTSTREc1 = -0.04d+00 ! Critical axial buckling strain + real(c_double) :: CNTSTREc2 = -0.45d+00 ! Maximum buckling strain + + ! Bending potential + + integer(c_int) :: CNTBNDModel = CNTBNDMODEL_H ! Type of the bending model + ! Buckling model parameters + real(c_double) :: CNTBNDN = 1.0d+00 ! Buckling exponent + real(c_double) :: CNTBNDB = 0.68d+00 ! Buckling number + real(c_double) :: CNTBNDR = 275.0d+00 ! Critical radius of curvature (A) + ! This is the mean value for (10,10) SWCNT + real(c_double) :: CNTBNDTF = M_PI * 120.0d+00 / 180.0d+00 ! Fracture buckling angle (rad) + real(c_double) :: CNTBNDN1 + real(c_double) :: CNTBNDC2 + +contains !****************************************************************************************** + +!--------------------------------------------------------------------------------------------------- +! Stretching potential +!--------------------------------------------------------------------------------------------------- + + subroutine CNTSTRSetParameterization ( PType ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This subroutine setups parameters for further parameterization of stretching models + ! References: + ! [1] Yu M.-F. et al., Phys. Rev. Lett. 84(24), 5552 (2000) + ! [2] Liew K.M. et al., Acta Materialia 52, 2521 (2004) + ! [3] Mielke S.L. et al., Chem. Phys. Lett. 390, 413 (2004) + ! [4] Zhigilei L.V. et al., Phys. Rev. B 71, 165417 (2005) + ! [5] Kelly B.T., Physics of graphite, 1981 + !------------------------------------------------------------------------------------------- + integer(c_int), intent(in) :: PType + !------------------------------------------------------------------------------------------- + select case ( PType ) + case ( 0 ) ! This parametrization is based on averaged exp. data of Ref. [1] + CNTSTRR0 = 6.8d+00 ! Ref. [1] + CNTSTRD0 = 3.4d+00 ! Ref. [1] + CNTSTREmin = -0.4d+00 ! Chosen arbitrary + CNTSTREmax = 3.64d-02 ! = CNTSTREf + 0.005 + CNTSTREl = 2.0d-02 ! Chosen arbitrary + CNTSTREf = 3.14d-02 ! Ref. [1] + CNTSTRS0 = 1.002e+12 ! Ref. [1] + CNTSTRSf = 30.0d+09 ! Ref. [1] + case ( 1 ) ! This parameterization is taken from Ref. [2] for (10,10) CNTs. + ! These values are obtained in MD simulations with REBO potential. + ! Values of Young's modulus, tensile strength and stress here + ! are close to those obtained in Ref. [3] for pristine (defectless) + ! (5,5) CNT in semi-empirical QM calculations based on PM3 model + CNTSTRR0 = 6.785d+00 ! Calculated with the usual formula for (10,10) CNT + CNTSTRD0 = 3.35d+00 ! Ref. [2] + CNTSTREmin = -0.4d+00 ! Chosen arbitrary + CNTSTREmax = 28.4d-02 ! = CNTSTREf + 0.005 + CNTSTREl = 5.94d-02 ! Ref. [2] + CNTSTREf = 27.9d-02 ! Corresponds to maximum strain in Ref. [2] + CNTSTRS0 = 1.031e+12 ! Ref. [2] + CNTSTRSf = 148.5d+09 ! Corresponds to tensile strength in Ref. [2] + case ( 2 ) ! This parametrization is taken from Ref. [3] for (5,5) CNTs + ! with one atom vacancy defect obtained with the semi-empirical QM PM3 model + CNTSTRR0 = 3.43d+00 ! Ref. [3] + CNTSTRD0 = 3.4d+00 ! Ref. [3] + CNTSTREmin = -0.4d+00 ! Chosen arbitrary + CNTSTREmax = 15.8d-02 ! = CNTSTREf + 0.005 + CNTSTREl = 6.00d-02 ! Chosen similar to Ref. [2] + CNTSTREf = 15.3d-02 ! Ref. [3] + CNTSTRS0 = 1.100e+12 ! Ref. [3] + CNTSTRSf = 100.0d+09 ! Ref. [3] + case ( 3 ) ! This special parameterization changes only the value of Young's modulus + ! in accordance with the stretching constant in Ref. [4] + CNTSTRS0 = ( 86.64d+00 + 100.56d+00 * CNTSTRR0 ) * K_MDFU & + / ( M_2PI * CNTSTRR0 * CNTSTRD0 * 1.0d-20 ) ! Ref. [4] + case ( 4 ) ! This special parameterization changes only the value of Young's modulus + ! making it equal to the in-plane Young's modulus of graphite + CNTSTRR0 = 6.785d+00 ! Calculated with the usual formula for (10,10) CNT + CNTSTRD0 = 3.4d+00 ! Ref. [1] + CNTSTRS0 = 1.06e+12 ! Ref. [5] + end select + end subroutine CNTSTRSetParameterization !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! Stretching without fracture, harmonic potential + ! + + integer(c_int) function CNTSTRH0Calc ( U, dUdL, L, R0, L0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Young's modulus is independent of R. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: U, dUdL + real(c_double), intent(in) :: L, R0, L0 + real(c_double) :: E + !------------------------------------------------------------------------------------------- + E = ( L - L0 ) / L0 + dUdL = R0 * CNTSTRF0 * E + U = 0.5d+00 * L0 * E * dUdL + CNTSTRH0Calc = CNTPOT_STRETCHING + end function CNTSTRH0Calc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function CNTSTRH1Calc ( U, dUdL, L, R0, L0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Young's modulus depends on R, see [4]. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: U, dUdL + real(c_double), intent(in) :: L, R0, L0 + real(c_double) :: E, K + !------------------------------------------------------------------------------------------- + E = ( L - L0 ) / L0 + K = 86.64d+00 + 100.56d+00 * R0 + dUdL = K * E + U = 0.5d+00 * L0 * E * dUdL + CNTSTRH1Calc = CNTPOT_STRETCHING + end function CNTSTRH1Calc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! Stretching without fracture, harmonic potential, with axial buckling without hysteresis + ! + + integer(c_int) function CNTSTRH1BCalc ( U, dUdL, L, R0, L0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Young's modulus depends on R, see [4]. + ! Axial buckling without hysteresis. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: U, dUdL + real(c_double), intent(in) :: L, R0, L0 + real(c_double) :: E, K, Kbcl, dUbcl, d, ud + !------------------------------------------------------------------------------------------- + E = ( L - L0 ) / L0 + K = 86.64d+00 + 100.56d+00 * R0 + Kbcl = -10.98d+00 * L0 + if ( E .gt. CNTSTREc ) then ! Harmonic stretching + dUdL = K * E + U = 0.5d+00 * L0 * E * dUdL + CNTSTRH1BCalc = CNTPOT_STRETCHING + else if ( E .gt. CNTSTREc2 ) then ! Axial buckling + dUbcl = 0.5d+00 * L0 * K * CNTSTREc * CNTSTREc - Kbcl * CNTSTREc + U = Kbcl * E + dUbcl + dUdL = Kbcl / L0 + CNTSTRH1BCalc = CNTPOT_STRETCHING + else ! Return to harmonic potential + d = -0.0142794 + dUdL = K * ( d + E - CNTSTREc2 ) + dUbcl = 0.5d+00 * L0 * K * CNTSTREc * CNTSTREc - Kbcl * CNTSTREc + Kbcl * CNTSTREc2 + Ud = 0.5d+00 * L0 * K * d * d + U = 0.5d+00 * L0 * (d+E-CNTSTREc2) * dUdL + dUbcl - Ud + CNTSTRH1BCalc = CNTPOT_STRETCHING + end if + end function CNTSTRH1BCalc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! Stretching without fracture, harmonic potential, with axial buckling with hysteresis + ! + + integer(c_int) function CNTSTRH1BHCalc ( U, dUdL, L, R0, L0, ABF, Ebuc ) !!!!!!!!!!!!!!!!!!! + ! Young's modulus depends on R, see [4] + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: U, dUdL, Ebuc + real(c_double), intent(in) :: L, R0, L0 + integer(c_int), intent(in) :: ABF + !------------------------------------------------------------------------------------------- + real(c_double) :: E, K, dUbcl, Ebcl, Kbcl, Edu + real(c_double) :: C, DE, t + !------------------------------------------------------------------------------------------- + E = ( L - L0 ) / L0 + K = 86.64d+00 + 100.56d+00 * R0 + Kbcl = -10.98d+00 * L0 + if ( E .gt. CNTSTREc ) then ! Harmonic potential - no buckling + dUdL = K * E + U = 0.5d+00 * L0 * E * dUdL + CNTSTRH1BHCalc = CNTPOT_STRETCHING + Ebuc = 0.0d+00 + else if ( E .gt. CNTSTREc1 ) then ! Above minimal buckling strain, but not at critical strain + if ( ABF .eq. 0 ) then ! Not buckled. Continue harmonic potential + dUdL = K * E + U = 0.5d+00 * L0 * E * dUdL + CNTSTRH1BHCalc = CNTPOT_STRETCHING + Ebuc = 0.0d+00 + else ! Relaxing from buckled state. Use buckling potential + dUbcl = 0.5d+00 * L0 * K * CNTSTREc * CNTSTREc - Kbcl * CNTSTREc + U = Kbcl * E + dUbcl + dUdL = Kbcl / L0 + CNTSTRH1BHCalc = CNTPOT_SBUCKLING + Ebuc = 0.0d+00 + end if + else if( E .gt. CNTSTREc2 ) then ! Axial buckling strain region + if ( ABF .eq. 0 ) then ! Newly buckled + dUbcl = 0.5d+00 * L0 * K * CNTSTREc * CNTSTREc - Kbcl * CNTSTREc + U = Kbcl * E + dUbcl + dUdL = Kbcl / L0 + CNTSTRH1BHCalc = CNTPOT_SBUCKLING + Ebuc = 0.5d+00 * L0 * K * CNTSTREc1 * CNTSTREc1 - Kbcl * CNTSTREc1 - dUbcl + else ! Already buckled + dUbcl = 0.5d+00 * L0 * K * CNTSTREc * CNTSTREc - Kbcl * CNTSTREc + U = Kbcl * E + dUbcl + dUdL = Kbcl / L0 + CNTSTRH1BHCalc = CNTPOT_SBUCKLING + Ebuc = 0.0d+00 + end if + else ! Maximum strain and return to harmonic potential + dUdL = K * E + U = 0.5d+00 * L0 * E * dUdL + CNTSTRH1BHCalc = CNTPOT_STRETCHING + Ebuc = 0.0d+00 + end if + end function CNTSTRH1BHCalc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! Stretching with fracture, non-harmonic potential of type 0 + ! + + integer(c_int) function CNTSTRNH0FCalc ( U, dUdL, L, R0, L0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: U, dUdL + real(c_double), intent(in) :: L, R0, L0 + real(c_double) :: E, DE, t + !------------------------------------------------------------------------------------------- + E = ( L - L0 ) / L0 + if ( E < CNTSTREf ) then + dUdL = ( CNTSTRAA - CNTSTRBB * E ) * E + U = ( CNTSTRAAA - CNTSTRBBB * E ) * E * E + CNTSTRNH0FCalc = CNTPOT_STRETCHING + else + dUdL = 0.0d+00 + U = 0.0d+00 + CNTSTRNH0FCalc = CNTPOT_SFRACTURE + end if + U = L0 * R0 * U + dUdL = R0 * dUdL + end function CNTSTRNH0FCalc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CNTSTRNH0Init () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double) :: S + !------------------------------------------------------------------------------------------- + S = M_2PI * CNTSTRD0 * 1.0e-20 / K_MDFU + CNTSTRSl = CNTSTRS0 * CNTSTREl + CNTSTRF0 = CNTSTRS0 * S + CNTSTRFl = CNTSTRSl * S + CNTSTRFf = CNTSTRSf * S + CNTSTRAA = CNTSTRF0 + CNTSTRBB = ( CNTSTRF0 * CNTSTREf - CNTSTRFf ) / ( CNTSTREf * CNTSTREf ) + CNTSTRAAA= CNTSTRAA / 2.0d+00 + CNTSTRBBB= CNTSTRAA / 3.0d+00 + CNTSTRUl = 0.0d+00 + CNTSTRUf = ( CNTSTRAAA - CNTSTRBBB * CNTSTREf ) * CNTSTREf * CNTSTREf + ! These two values are not defined yet + CNTSTRSi = 0.0d+00 + CNTSTRDf = 0.0d+00 + end subroutine CNTSTRNH0Init !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! Stretching without fracture, non-harmonic potential of type 1 + ! + + integer(c_int) function CNTSTRNH1Calc ( U, dUdL, L, R0, L0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: U, dUdL + real(c_double), intent(in) :: L, R0, L0 + real(c_double) :: E, C, DE, t + !------------------------------------------------------------------------------------------- + E = ( L - L0 ) / L0 + if ( E < CNTSTREl ) then + dUdL = CNTSTRF0 * E + U = 0.5d+00 * E * dUdL + CNTSTRNH1Calc = CNTPOT_STRETCHING + else + DE = E - CNTSTREl + C = 1.0 + CNTSTRBB * DE + dUdL = CNTSTRFl + CNTSTRAA * ( 1.0d+00 - 1.0d+00 / C ) + U = CNTSTRUl + CNTSTRAAA * DE - CNTSTRBBB * dlog ( C ) + end if + CNTSTRNH1Calc = CNTPOT_STRETCHING + U = L0 * R0 * U + dUdL = R0 * dUdL + end function CNTSTRNH1Calc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! Stretching with fracture, non-harmonic potential of type 1 + ! + + integer(c_int) function CNTSTRNH1FCalc ( U, dUdL, L, R0, L0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: U, dUdL + real(c_double), intent(in) :: L, R0, L0 + real(c_double) :: E, C, DE, t + !------------------------------------------------------------------------------------------- + E = ( L - L0 ) / L0 + if ( E < CNTSTREl ) then + dUdL = CNTSTRF0 * E + U = 0.5d+00 * E * dUdL + CNTSTRNH1FCalc = CNTPOT_STRETCHING + else if ( E < CNTSTREf ) then + DE = E - CNTSTREl + C = 1.0 + CNTSTRBB * DE + dUdL = CNTSTRFl + CNTSTRAA * ( 1.0d+00 - 1.0d+00 / C ) + U = CNTSTRUl + CNTSTRAAA * DE - CNTSTRBBB * dlog ( C ) + CNTSTRNH1FCalc = CNTPOT_STRETCHING + else + dUdL = 0.0d+00 + U = 0.0d+00 + CNTSTRNH1FCalc = CNTPOT_SFRACTURE + end if + U = L0 * R0 * U + dUdL = R0 * dUdL + end function CNTSTRNH1FCalc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CNTSTRNH1Init () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double) :: S, C, E, t + integer(c_int) :: i, CaseID + !------------------------------------------------------------------------------------------- + S = M_2PI * CNTSTRD0 * 1.0e-20 / K_MDFU + CNTSTRSl = CNTSTRS0 * CNTSTREl + CNTSTRF0 = CNTSTRS0 * S + CNTSTRFl = CNTSTRSl * S + CNTSTRFf = CNTSTRSf * S + CNTSTRAA = ( CNTSTRFf - CNTSTRFl ) * ( CNTSTREf * CNTSTRF0 - CNTSTRFl ) / ( CNTSTREf * CNTSTRF0 - CNTSTRFf ) + CNTSTRBB = CNTSTRF0 / CNTSTRAA + CNTSTRAAA= CNTSTRFl + CNTSTRAA + CNTSTRBBB= CNTSTRAA / CNTSTRBB + CNTSTRSi = CNTSTRSl + CNTSTRAA / S + C = 1.0 + CNTSTRBB * ( CNTSTREf - CNTSTREl ) + CNTSTRDf = CNTSTRF0 / C / C + CNTSTRUl = 0.5d+00 * CNTSTRFl * CNTSTREl + CNTSTRUf = CNTSTRUl + ( CNTSTRFl + CNTSTRAA ) * ( CNTSTREf - CNTSTREl ) - CNTSTRAA * dlog ( C ) / CNTSTRBB + end subroutine CNTSTRNH1Init !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! General + ! + + integer(c_int) function CNTSTRCalc ( U, dUdL, L, R0, L0 , ABF, Ebuc ) !!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: U, dUdL, Ebuc + real(c_double), intent(in) :: L, R0, L0 + integer(c_int), intent(in) :: ABF + !------------------------------------------------------------------------------------------- + Ebuc = 0.0d+00 + select case ( CNTSTRModel ) + case ( CNTSTRMODEL_H0 ) + CNTSTRCalc = CNTSTRH0Calc ( U, dUdL, L, R0, L0 ) + case ( CNTSTRMODEL_H1 ) + CNTSTRCalc = CNTSTRH1Calc ( U, dUdL, L, R0, L0 ) + case ( CNTSTRMODEL_NH0F ) + CNTSTRCalc = CNTSTRNH0FCalc ( U, dUdL, L, R0, L0 ) + case ( CNTSTRMODEL_NH1 ) + CNTSTRCalc = CNTSTRNH1Calc ( U, dUdL, L, R0, L0 ) + case ( CNTSTRMODEL_NH1F ) + CNTSTRCalc = CNTSTRNH1FCalc ( U, dUdL, L, R0, L0 ) + case ( CNTSTRMODEL_H1B ) + CNTSTRCalc = CNTSTRH1BCalc ( U, dUdL, L, R0, L0 ) + case ( CNTSTRMODEL_H1BH ) + CNTSTRCalc = CNTSTRH1BHCalc ( U, dUdL, L, R0, L0, ABF, Ebuc ) + end select + end function CNTSTRCalc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CNTSTRInit ( STRModel, STRParams, YMType, Rref ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer(c_int), intent(in) :: STRModel, STRParams, YMType + real(c_double), intent(in) :: Rref + !------------------------------------------------------------------------------------------- + CNTSTRModel = STRModel + CNTSTRParams = STRParams + CNTSTRYMT = YMType + if ( STRModel .ne. CNTSTRMODEL_H1 ) then + call CNTSTRSetParameterization ( STRParams ) + if ( YMType == 2 ) then + call CNTSTRSetParameterization ( 4 ) + else if ( YMType == 1 ) then + CNTSTRR0 = Rref + call CNTSTRSetParameterization ( 3 ) + end if + if ( STRModel == CNTSTRMODEL_NH0F ) then + call CNTSTRNH0Init () + else + call CNTSTRNH1Init () + end if + end if + end subroutine CNTSTRInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Bending potentials +!--------------------------------------------------------------------------------------------------- + + subroutine BendingGradients ( K, G0, G1, G2, R0, R1, R2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(inout) :: K + real(c_double), dimension(0:2), intent(inout) :: G0, G1, G2 + real(c_double), dimension(0:2), intent(in) :: R0, R1, R2 + real(c_double), dimension(0:2) :: DR0, DR2 + real(c_double) :: L0, L2 + !------------------------------------------------------------------------------------------- + DR0 = R0 - R1 + DR2 = R2 - R1 + L0 = S_V3norm3 ( DR0 ) + L2 = S_V3norm3 ( DR2 ) + DR0 = DR0 / L0 + DR2 = DR2 / L2 + K = S_V3xV3 ( DR0, DR2 ) + G0 = DR2 - K * DR0 + G2 = DR0 - K * DR2 + G0 = G0 / L0 + G2 = G2 / L2 + G1 = - ( G0 + G2 ) + end subroutine BendingGradients !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function CNTBNDHCalc ( U, dUdC, C, R0, L0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Bending model of type 0:Harmonic bending potential. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: U, dUdC + real(c_double), intent(in) :: C, R0, L0 + real(c_double) :: E, K + !------------------------------------------------------------------------------------------- + E = 1.0d+00 - C + K = 2.0d+00 * ( 63.8d+00 * R0**2.93d+00 ) / L0 + U = K * ( 1.0d+00 + C ) / E + dUdC = 2.0d+00 * K / ( E * E ) + CNTBNDHCalc = CNTPOT_BENDING + end function CNTBNDHCalc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function CNTBNDHBCalc ( U, dUdC, C, R0, L0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Bending model of type 1: Harmonic bending potential with buckling. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: U, dUdC + real(c_double), intent(in) :: C, R0, L0 + real(c_double) :: E1, E2, C2, Kbnd, Kbcl, Theta, DUbcl + !------------------------------------------------------------------------------------------- + E1 = 1.0d+00 - C + E2 = 1.0d+00 + C + ! Calculate the square of curvature + C2 = 4.0d+00 * E2 / ( L0 * L0 * E1 ) + ! Check the condition for buckling + if ( C2 .ge. CNTBNDC2 ) then ! Buckling takes place + Theta= M_PI - acos ( C ) + Kbnd = 63.8d+00 * R0**2.93d+00 + Kbcl = CNTBNDB * Kbnd / CNTBNDR + DUbcl= Kbnd * ( CNTBNDB * ( M_PI - 2.0d+00 * atan ( 2.0 * CNTBNDR / L0 ) ) - 0.5d+00 * L0 / CNTBNDR ) & + / CNTBNDR + U = Kbcl * abs( Theta )**CNTBNDN - DUbcl + dUdC = Kbcl * CNTBNDN * abs( Theta )**CNTBNDN1 / sqrt ( 1.0d+00 - C * C ) + CNTBNDHBCalc = CNTPOT_BBUCKLING + else ! Harmonic bending + Kbnd = 2.0d+00 * ( 63.8d+00 * R0**2.93d+00 ) / L0 + U = Kbnd * E2 / E1 + dUdC = 2.0d+00 * Kbnd / ( E1 * E1 ) + CNTBNDHBCalc = CNTPOT_BENDING + end if + end function CNTBNDHBCalc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function CNTBNDHBFCalc ( U, dUdC, C, R0, L0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: U, dUdC + real(c_double), intent(in) :: C, R0, L0 + real(c_double) :: E1, E2, C2, Kbnd, Kbcl, Theta, DUbcl + !------------------------------------------------------------------------------------------- + E1 = 1.0d+00 - C + E2 = 1.0d+00 + C + ! Calculate the square of curvature + C2 = 4.0d+00 * E2 / ( L0 * L0 * E1 ) + ! Check the condition for buckling + if ( C2 .ge. CNTBNDC2 ) then ! Buckling takes place + Theta= M_PI - acos ( C ) + if ( Theta > CNTBNDTF ) then ! Fracture takes place + U = 0.0d+00 + dUdC = 0.0d+00 + CNTBNDHBFCalc = CNTPOT_BFRACTURE + else + Kbnd = 63.8d+00 * R0**2.93d+00 + Kbcl = CNTBNDB * Kbnd / CNTBNDR + DUbcl= Kbnd * ( CNTBNDB * ( M_PI - 2.0d+00 * atan ( 2.0 * CNTBNDR / L0 ) ) - & + 0.5d+00 * L0 / CNTBNDR ) / CNTBNDR + U = Kbcl * abs ( Theta )**CNTBNDN - DUbcl + dUdC = Kbcl * CNTBNDN * abs ( Theta )**CNTBNDN1 / sqrt ( 1.0d+00 - C * C ) + CNTBNDHBFCalc = CNTPOT_BBUCKLING + end if + else ! Harmonic bending + Kbnd = 2.0d+00 * ( 63.8d+00 * R0**2.93d+00 ) / L0 + U = Kbnd * E2 / E1 + dUdC = 2.0d+00 * Kbnd / ( E1 * E1 ) + CNTBNDHBFCalc = CNTPOT_BENDING + end if + end function CNTBNDHBFCalc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function CNTBNDHBHCalc ( U, dUdC, C, R0, L0, BBF, Ebuc ) !!!!!!!!!!!!!!!!!!!! + ! Bending model of type 1: Harmonic bending potential with buckling with hysteresis approach. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: U, dUdC, Ebuc + real(c_double), intent(in) :: C , R0, L0 + integer(c_int), intent(in) :: BBF + real(c_double) :: E1, E2, C2, Kbnd, Kbcl,Theta,DUbcl, Ubcl, Cmin,Rmax + !------------------------------------------------------------------------------------------- + Rmax = 340.0d+00 + Cmin = 1.0/(Rmax*Rmax) + E1 = 1.0d+00 - C + E2 = 1.0d+00 + C + ! Calculate the square of curvature + C2 = 4.0d+00 * E2 / ( L0 * L0 * E1 ) + Theta = M_PI - acos ( C ) + if ( C2 .lt. Cmin ) then ! Harmonic bending + Kbnd = 2.0d+00 * ( 63.8d+00 * R0**2.93d+00 ) / L0 + U = Kbnd * E2 / E1 + dUdC = 2.0d+00 * Kbnd / ( E1 * E1 ) + CNTBNDHBHCalc = CNTPOT_BENDING + Ebuc = 0.0 + else if ( C2 .ge. Cmin .and. C2 .lt. CNTBNDC2 ) then ! Potential depends on buckling flag of a node + if ( BBF .eq. 0 ) then ! Not buckled yet. Continue harmonic bending + Kbnd = 2.0d+00 * ( 63.8d+00 * R0**2.93d+00 ) / L0 + U = Kbnd * E2 / E1 + dUdC = 2.0d+00 * Kbnd / ( E1 * E1 ) + CNTBNDHBHCalc = CNTPOT_BENDING + Ebuc = 0.0d+00 + else ! Already has been buckled or is buckled. Use buckling potential until Cmin. + Theta= M_PI - acos ( C ) + Kbnd = 63.8d+00 * R0**2.93d+00 + Kbcl = CNTBNDB * Kbnd / CNTBNDR + DUbcl= 2.0d+00*Kbnd * & + (1.0d+00+cos(l0/Rmax+M_PI))/(1.0d+00-cos(l0/Rmax+M_PI))/L0-Kbcl*abs(l0/Rmax)**CNTBNDN + U = Kbcl * abs( Theta )**CNTBNDN + DUbcl + dUdC = Kbcl * CNTBNDN * abs( Theta )**CNTBNDN1 / sqrt ( 1.0d+00 - C * C ) + Ebuc = 0.0d+00 + CNTBNDHBHCalc = CNTPOT_BBUCKLING + end if + else ! Greater than buckling critical point + if ( BBF .eq. 1 ) then ! Already buckled + Theta= M_PI - acos ( C ) + Kbnd = 63.8d+00 * R0**2.93d+00 + Kbcl = CNTBNDB * Kbnd / CNTBNDR + DUbcl= 2.0d+00*Kbnd * & + (1.0d+00+cos(l0/Rmax+M_PI))/(1.0d+00-cos(l0/Rmax+M_PI))/L0-Kbcl*abs(l0/Rmax)**CNTBNDN + U = Kbcl * abs( Theta )**CNTBNDN + DUbcl + dUdC = Kbcl * CNTBNDN * abs( Theta )**CNTBNDN1 / sqrt ( 1.0d+00 - C * C ) + Ebuc = 0.0d00 + CNTBNDHBHCalc = CNTPOT_BBUCKLING + else ! Newly buckled + Theta= M_PI - acos ( C ) + Kbnd = 63.8d+00 * R0**2.93d+00 + Kbcl = CNTBNDB * Kbnd / CNTBNDR + DUbcl= 2.0d+00*Kbnd * & + (1.0d+00+cos(l0/Rmax+M_PI))/(1.0d+00-cos(l0/Rmax+M_PI))/L0-Kbcl*abs(l0/Rmax)**CNTBNDN + U = Kbcl * abs( Theta )**CNTBNDN + DUbcl + dUdC = Kbcl * CNTBNDN * abs( Theta )**CNTBNDN1 / sqrt ( 1.0d+00 - C * C ) + Ebuc = 2.0d+00*Kbnd * (1.0d+00+cos(l0/CNTBNDR+M_PI)) / (1.0d+00-cos(l0/CNTBNDR+M_PI))/L0 & + - Kbcl * abs ( l0 / CNTBNDR ) ** CNTBNDN - dUbcl + CNTBNDHBHCalc = CNTPOT_BBUCKLING + end if + end if + end function CNTBNDHBHCalc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! General + ! + + integer(c_int) function CNTBNDCalc ( U, dUdC, C, R0, L0, BBF, Ebuc ) !!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: U, dUdC, Ebuc + real(c_double), intent(in) :: C, R0, L0 + integer(c_int), intent(in) :: BBF + !------------------------------------------------------------------------------------------- + Ebuc = 0.0d+00 + select case ( CNTBNDModel ) + case ( CNTBNDMODEL_H ) + CNTBNDCalc = CNTBNDHCalc ( U, dUdC, C, R0, L0 ) + case ( CNTBNDMODEL_HB ) + CNTBNDCalc = CNTBNDHBCalc ( U, dUdC, C, R0, L0 ) + case ( CNTBNDMODEL_HBF ) + CNTBNDCalc = CNTBNDHBFCalc ( U, dUdC, C, R0, L0 ) + case ( CNTBNDMODEL_HBH ) + CNTBNDCalc = CNTBNDHBHCalc ( U, dUdC, C, R0, L0, BBF, Ebuc ) + end select + end function CNTBNDCalc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CNTBNDInit ( BNDModel ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer(c_int), intent(in) :: BNDModel + real(c_double) :: A, E + integer(c_int) :: i + !------------------------------------------------------------------------------------------- + CNTBNDModel= BNDModel + CNTBNDN1 = CNTBNDN - 1.0d+00 + CNTBNDC2 = 1.0d+00 / ( CNTBNDR * CNTBNDR ) + end subroutine CNTBNDInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Module initialization +!--------------------------------------------------------------------------------------------------- + + subroutine InitCNTPotModule ( STRModel, STRParams, YMType, BNDModel, Rref ) !!!!!!!!!!!!!!!! + integer(c_int), intent(in) :: STRModel, STRParams, YMType, BNDModel + real(c_double), intent(in) :: Rref + !------------------------------------------------------------------------------------------- + call CNTSTRInit ( STRModel, STRParams, YMType, Rref ) + call CNTBNDInit ( BNDModel ) + end subroutine InitCNTPotModule !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module CNTPot !********************************************************************************* diff --git a/lib/mesont/ExportCNT.f90 b/lib/mesont/ExportCNT.f90 new file mode 100644 index 0000000000..bd89e2f036 --- /dev/null +++ b/lib/mesont/ExportCNT.f90 @@ -0,0 +1,150 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +!------------------------------------------------------------------------- + +module ExportCNT !********************************************************************************** + + use iso_c_binding + use CNTPot + use TPMLib + use TubePotMono + use TPMForceField + implicit none + +contains + + subroutine InitCNTPotModule_(STRModel, STRParams, YMType, BNDModel, Rref) & + bind(c, name = "mesont_lib_InitCNTPotModule") + integer(c_int), intent(in) :: STRModel, STRParams, YMType, BNDModel + real(c_double), intent(in) :: Rref + + call InitCNTPotModule(STRModel, STRParams, YMType, BNDModel, Rref) + endsubroutine + + subroutine TPBInit_() & + bind(c, name = "mesont_lib_TPBInit") + + call TPBInit() + endsubroutine + + subroutine TPMInit_(M, N) & + bind(c, name = "mesont_lib_TPMInit") + integer(c_int), intent(in) :: M, N + + call TPMInit(M, N) + endsubroutine + + subroutine SetTablePath_(TPMFile_, N) & + bind(c, name = "mesont_lib_SetTablePath") + integer(c_int), intent(in) :: N + character(c_char), intent(in), dimension(N) :: TPMFile_ + integer :: i + + do i = 1, len(TPMFile) + if (i <= N) then + TPMFile(i:i) = TPMFile_(i) + else + TPMFile(i:i) = ' ' + endif + enddo + endsubroutine + + function get_R_ () & + bind(c, name = "mesont_lib_get_R") + real(c_double) :: get_R_ + get_R_ = TPMR1 + return + endfunction + + + subroutine TubeStretchingForceField_(U1, U2, F1, F2, S1, S2, X1, X2, R12, L12) & + bind(c, name = "mesont_lib_TubeStretchingForceField") + ! Interaction energies associated with nodes X1 and X2 + real(c_double), intent(inout) :: U1, U2 + ! Forces exerted on nodes X1 and X2 + real(c_double), intent(inout), dimension(0:2) :: F1, F2 + ! Contributions of nodes X1 and X2 to the virial stress tensor + real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2 + ! Coordinates of the segment nodes + real(c_double), intent(in), dimension(0:2) :: X1, X2 + ! Radius of a nanotube the segment (X1,X2) belongs to + real(c_double), intent(in) :: R12 + ! Equilibrium length of segment (X1,X2) + real(c_double), intent(in) :: L12 + + call TubeStretchingForceField(U1, U2, F1, F2, S1, S2, X1, X2, R12, L12) + endsubroutine + + subroutine TubeBendingForceField_(U1, U2, U3, F1, F2, F3, S1, S2, S3, X1, X2, X3, R123, L123, BBF2) & + bind(c, name = "mesont_lib_TubeBendingForceField") + ! Interaction energies associated with nodes X1, X2, and X3 + real(c_double), intent(inout) :: U1, U2, U3 + ! Forces exerted on nodes X1, X2, and X3 + real(c_double), intent(inout), dimension(0:2) :: F1, F2, F3 + ! Contributions of nodes X1, X2, and X3 to the virial stress tensor + real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2, S3 + ! Coordinates of nodes + real(c_double), intent(in), dimension(0:2) :: X1, X2, X3 + ! Radius of nanotube the segment (X1,X2) belongs to + real(c_double), intent(in) :: R123 + ! Equilibrium length of segment (X1,X2) and (X2,X3) (It is assumed to be the same for both segments) + real(c_double), intent(in) :: L123 + integer(c_int), intent(inout) :: BBF2 + + call TubeBendingForceField(U1, U2, U3, F1, F2, F3, S1, S2, S3, X1, X2, X3, R123, L123, BBF2 ) + endsubroutine + + subroutine SegmentTubeForceField_(U1,U2,U,F1,F2,F,Fe,S1,S2,S,Se,X1,X2,R12,N,X,Xe,BBF,R,E1,E2,Ee,TPMType)& + bind(c, name = "mesont_lib_SegmentTubeForceField") + ! Number of nodes in array X + integer(c_int), intent(in) :: N + ! Interaction energies associated with nodes X1 and X2 + real(c_double), intent(inout) :: U1, U2 + ! Interaction energies associated with nodes X + real(c_double), intent(inout), dimension(0:N-1) :: U + ! Forces exerted on nodes X1 and X2 + real(c_double), intent(inout), dimension(0:2) :: F1, F2 + ! Forces exerted on nodes X + real(c_double), intent(inout), dimension(0:2,0:N-1) :: F + ! Force exerted on node Xe (can be updated only if Ee > 0) + real(c_double), intent(inout), dimension(0:2) :: Fe + ! Contributions of nodes X1 and X2 to the virial stress tensor + real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2 + ! Contributions of nodes X to the virial stress tensor + real(c_double), intent(inout), dimension(0:2,0:2,0:N-1) :: S + ! Contributions of node Xe to the virial stress tensor (can be updated only if Ee > 0) + real(c_double), intent(inout), dimension(0:2,0:2) :: Se + ! Coordinates of the segment nodes + real(c_double), intent(in), dimension(0:2) :: X1, X2 + ! Radius of nanotube the segment (X1,X2) belongs to + real(c_double), intent(in) :: R12 + ! Coordinates of the nanotube nodes + real(c_double), intent(in), dimension(0:2,0:N-1) :: X + ! Additional node of the extended chain if Ee > 0 + real(c_double), intent(in), dimension(0:2) :: Xe + ! Bending buckling flags (BBF(i) = 1 in a case of buckling in node i) + integer(c_int), intent(in), dimension(0:N-1) :: BBF + ! Radius of nanotube X + real(c_double), intent(in) :: R + ! E1 = 1 if the chain node 0 is a CNT end; E2 = 1 if the chain node N-1 is a CNT end; + integer(c_int), intent(in) :: E1, E2 + ! Parameter defining the type of the extended chain (0,1,2) + integer(c_int), intent(in) :: Ee + ! Type of the tubular potential (0 or 1) + integer(c_int), intent(in) :: TPMType + + call SegmentTubeForceField(U1, U2, U, F1, F2, F, Fe, S1, S2, S, Se, X1, X2, R12, N, X, Xe, BBF, R, E1, E2, Ee, TPMType) + endsubroutine + +endmodule ExportCNT !******************************************************************************* diff --git a/lib/mesont/Install.py b/lib/mesont/Install.py new file mode 100644 index 0000000000..284ef6888b --- /dev/null +++ b/lib/mesont/Install.py @@ -0,0 +1,97 @@ +#!/usr/bin/env python + +""" +Install.py tool to do a generic build of a library +soft linked to by many of the lib/Install.py files +used to automate the steps described in the corresponding lib/README +""" + +from __future__ import print_function +import sys, os, subprocess +from argparse import ArgumentParser + +sys.path.append('..') +from install_helpers import get_cpus, fullpath + +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") + +HELP = """ +Syntax from src dir: make lib-libname args="-m machine -e suffix" +Syntax from lib dir: python Install.py -m machine -e suffix + +libname = name of lib dir (e.g. atc, h5md, meam, poems, etc) +specify -m and optionally -e, order does not matter + +Examples: + +make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src +make lib-colvars args="-m mpi" # build USER-COLVARS lib with same settings as in the mpi Makefile in src +make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (using Intel Fortran) +""" + +# parse and process arguments + +parser.add_argument("-m", "--machine", + help="suffix of a /Makefile.* file used for compiling this library") +parser.add_argument("-e", "--extramake", + help="set EXTRAMAKE variable in /Makefile. to Makefile.lammps.") + +args = parser.parse_args() + +# print help message and exit, if neither build nor path options are given +if not args.machine and not args.extramake: + parser.print_help() + sys.exit(HELP) + +machine = args.machine +extraflag = args.extramake +if extraflag: + suffix = args.extramake +else: + suffix = 'empty' + +# set lib from working dir + +cwd = fullpath('.') +lib = os.path.basename(cwd) + +# create Makefile.auto as copy of Makefile.machine +# reset EXTRAMAKE if requested + +if not os.path.exists("Makefile.%s" % machine): + sys.exit("lib/%s/Makefile.%s does not exist" % (lib, machine)) + +lines = open("Makefile.%s" % machine, 'r').readlines() +fp = open("Makefile.auto", 'w') + +has_extramake = False +for line in lines: + words = line.split() + if len(words) == 3 and words[0] == "EXTRAMAKE" and words[1] == '=': + has_extramake = True + if extraflag: + line = line.replace(words[2], "Makefile.lammps.%s" % suffix) + fp.write(line) + +fp.close() + +# make the library via Makefile.auto optionally with parallel make +n_cpus = get_cpus() + +print("Building lib%s.a ..." % lib) +cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus +try: + txt = subprocess.check_output(cmd, shell=True, stderr=subprocess.STDOUT) + print(txt.decode('UTF-8')) +except subprocess.CalledProcessError as e: + print("Make failed with:\n %s" % e.output.decode('UTF-8')) + sys.exit(1) + +if os.path.exists("lib%s.a" % lib): + print("Build was successful") +else: + sys.exit("Build of lib/%s/lib%s.a was NOT successful" % (lib, lib)) + +if has_extramake and not os.path.exists("Makefile.lammps"): + print("WARNING: lib/%s/Makefile.lammps was NOT created" % lib) diff --git a/lib/mesont/LinFun2.f90 b/lib/mesont/LinFun2.f90 new file mode 100644 index 0000000000..5ced49e531 --- /dev/null +++ b/lib/mesont/LinFun2.f90 @@ -0,0 +1,113 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module LinFun2 !************************************************************************************ +! +! Bi-linear functions and their derivatives. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!*************************************************************************************************** +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +contains !****************************************************************************************** + + real(c_double) function CalcLinFun1_0 ( i, X, N, P, F ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer(c_int), intent(in) :: i, N + real(c_double), intent(in) :: X + real(c_double), dimension(0:N-1), intent(in) :: P + real(c_double), dimension(0:N-1), intent(inout) :: F + integer(c_int) :: i1 + real(c_double) :: A, A0 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + A0 = ( P(i) - X ) / ( P(i) - P(i1) ) + A = 1.0d+00 - A0 + CalcLinFun1_0 = A0 * F(i1) + A * F(i) + end function CalcLinFun1_0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CalcLinFun1_1 ( S, Sx1, i, X, N, P, F, Fx ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: S, Sx1 + integer(c_int), intent(in) :: i, N + real(c_double), intent(in) :: X + real(c_double), dimension(0:N-1), intent(in) :: P + real(c_double), dimension(0:N-1), intent(inout) :: F, Fx + integer(c_int) :: i1 + real(c_double) :: A, A0 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + A0 = ( P(i) - X ) / ( P(i) - P(i1) ) + A = 1.0d+00 - A0 + S = A0 * F(i1) + A * F(i) + Sx1 = A0 * Fx(i1) + A * Fx(i) + end subroutine CalcLinFun1_1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function CalcLinFun2_0 ( i, j, X, Y, N1, N2, P1, P2, F ) !! + integer(c_int), intent(in) :: i, j, N1, N2 + real(c_double), intent(in) :: X, Y + real(c_double), dimension(0:N1-1), intent(in) :: P1 + real(c_double), dimension(0:N2-1), intent(in) :: P2 + real(c_double), dimension(0:N1-1,0:N2-1), intent(inout) :: F + integer(c_int) :: i1, j1 + real(c_double) :: A, A0, B, B0, G, G0 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + j1 = j - 1 + A0 = ( P1(i) - X ) / ( P1(i) - P1(i1) ) + A = 1.0d+00 - A0 + B0 = ( P2(j) - Y ) / ( P2(j) - P2(j1) ) + B = 1.0d+00 - B0 + G = B0 * F(i,j1) + B * F(i,j) + G0 = B0 * F(i1,j1) + B * F(i1,j) + CalcLinFun2_0 = A0 * G0 + A * G + end function CalcLinFun2_0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CalcLinFun2_1 ( S, Sx1, Sy1, i, j, X, Y, N1, N2, P1, P2, F, Fx, Fy ) !!!!!!!!!!!! + real(c_double), intent(out) :: S, Sx1, Sy1 + integer(c_int), intent(in) :: i, j, N1, N2 + real(c_double), intent(in) :: X, Y + real(c_double), dimension(0:N1-1), intent(in) :: P1 + real(c_double), dimension(0:N2-1), intent(in) :: P2 + real(c_double), dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fx, Fy + integer(c_int) :: i1, j1 + real(c_double) :: A, A0, B, B0, G, G0 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + j1 = j - 1 + A0 = ( P1(i) - X ) / ( P1(i) - P1(i1) ) + A = 1.0d+00 - A0 + B0 = ( P2(j) - Y ) / ( P2(j) - P2(j1) ) + B = 1.0d+00 - B0 + + G = B0 * F(i,j1) + B * F(i,j) + G0 = B0 * F(i1,j1) + B * F(i1,j) + S = A0 * G0 + A * G + + G = B0 * Fx(i,j1) + B * Fx(i,j) + G0 = B0 * Fx(i1,j1) + B * Fx(i1,j) + Sx1 = A0 * G0 + A * G + + G = B0 * Fy(i,j1) + B * Fy(i,j) + G0 = B0 * Fy(i1,j1) + B * Fy(i1,j) + Sy1 = A0 * G0 + A * G + + end subroutine CalcLinFun2_1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module LinFun2 !******************************************************************************** diff --git a/lib/mesont/Makefile.gfortran b/lib/mesont/Makefile.gfortran new file mode 100644 index 0000000000..55d6f59b20 --- /dev/null +++ b/lib/mesont/Makefile.gfortran @@ -0,0 +1,46 @@ +SHELL = /bin/sh + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.gfortran + +# ------ FILES ------ + +SRC = LinFun2.f90 Spline1.f90 Spline2.f90 TPMLib.f90 TPMGeom.f90 TubePotBase.f90 TubePotTrue.f90 \ + TubePotMono.f90 TPMM0.f90 TPMM1.f90 CNTPot.f90 TPMForceField.f90 ExportCNT.f90 + +FILES = $(SRC) Makefile + +# ------ DEFINITIONS ------ + +LIB = libmesont.a +OBJ = $(SRC:.f90=.o) + +# ------ SETTINGS ------ + +F90 = gfortran +F90FLAGS = -O3 -fPIC -ftree-vectorize -g +ARCHIVE = ar +ARCHFLAG = -rc +USRLIB = +SYSLIB = + +# ------ MAKE PROCEDURE ------ + +lib: $(OBJ) + $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) + @cp $(EXTRAMAKE) Makefile.lammps + +# ------ COMPILE RULES ------ + +%.o:%.f90 + $(F90) $(F90FLAGS) -c $< + +include .depend +# ------ CLEAN ------ + +clean: + -rm *.o *.mod $(LIB) + +tar: + -tar -cvf ../MESONT.tar $(FILES) diff --git a/lib/mesont/Makefile.ifort b/lib/mesont/Makefile.ifort new file mode 100644 index 0000000000..5c9d7aae85 --- /dev/null +++ b/lib/mesont/Makefile.ifort @@ -0,0 +1,46 @@ +SHELL = /bin/sh + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.ifort + +# ------ FILES ------ + +SRC = LinFun2.f90 Spline1.f90 Spline2.f90 TPMLib.f90 TPMGeom.f90 TubePotBase.f90 TubePotTrue.f90 \ + TubePotMono.f90 TPMM0.f90 TPMM1.f90 CNTPot.f90 TPMForceField.f90 ExportCNT.f90 + +FILES = $(SRC) Makefile + +# ------ DEFINITIONS ------ + +LIB = libmesont.a +OBJ = $(SRC:.f90=.o) + +# ------ SETTINGS ------ + +F90 = ifort +F90FLAGS = -O3 -fPIC -g +ARCHIVE = ar +ARCHFLAG = -rc +USRLIB = +SYSLIB = + +# ------ MAKE PROCEDURE ------ + +lib: $(OBJ) + $(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ) + @cp $(EXTRAMAKE) Makefile.lammps + +# ------ COMPILE RULES ------ + +%.o:%.f90 + $(F90) $(F90FLAGS) -c $< + +include .depend +# ------ CLEAN ------ + +clean: + -rm *.o *.mod $(LIB) + +tar: + -tar -cvf ../MESONT.tar $(FILES) diff --git a/lib/mesont/Makefile.lammps.gfortran b/lib/mesont/Makefile.lammps.gfortran new file mode 100644 index 0000000000..5e0ea2f5d8 --- /dev/null +++ b/lib/mesont/Makefile.lammps.gfortran @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +mesont_SYSINC = +mesont_SYSLIB = -lgfortran +mesont_SYSPATH = diff --git a/lib/mesont/Makefile.lammps.ifort b/lib/mesont/Makefile.lammps.ifort new file mode 100644 index 0000000000..228e3d4bd9 --- /dev/null +++ b/lib/mesont/Makefile.lammps.ifort @@ -0,0 +1,5 @@ +# Settings that the LAMMPS build will import when this package library is used + +mesont_SYSINC = +mesont_SYSLIB = -lifcore -lsvml -limf -ldl -lstdc++ +mesont_SYSPATH = diff --git a/lib/mesont/Makefile.serial b/lib/mesont/Makefile.serial new file mode 120000 index 0000000000..c52fbcb986 --- /dev/null +++ b/lib/mesont/Makefile.serial @@ -0,0 +1 @@ +Makefile.gfortran \ No newline at end of file diff --git a/lib/mesont/README b/lib/mesont/README new file mode 100644 index 0000000000..886263ddb3 --- /dev/null +++ b/lib/mesont/README @@ -0,0 +1,67 @@ +USER-MESONT is a LAMMPS package for simulation of nanomechanics of carbon +nanotubes (CNTs). The model is based on a coarse-grained representation +of CNTs as "flexible cylinders" consisting of a variable number of +segments. Internal interactions within a CNT and the van der Waals +interaction between the tubes are described by a mesoscopic force +field designed and parameterized based on the results of atomic-level +molecular dynamics simulations. The description of the force field +is provided in the papers listed below. + +This folder contains a Fortran library implementing basic level functions +describing stretching, bending, and intertube components of the CNT tubular +potential model (TPM) mesoscopic force field. + +This library was created by Alexey N. Volkov, University of Alabama, +avolkov1@ua.edu. + +-- + +References: + +L. V. Zhigilei, C. Wei, and D. Srivastava, Mesoscopic model for dynamic +simulations of carbon nanotubes, Phys. Rev. B 71, 165417, 2005. + +A. N. Volkov and L. V. Zhigilei, Structural stability of carbon nanotube +films: The role of bending buckling, ACS Nano 4, 6187-6195, 2010. + +A. N. Volkov, K. R. Simov, and L. V. Zhigilei, Mesoscopic model for simulation +of CNT-based materials, Proceedings of the ASME International Mechanical +Engineering Congress and Exposition (IMECE2008), ASME paper IMECE2008-68021, +2008. + +A. N. Volkov and L. V. Zhigilei, Mesoscopic interaction potential for carbon +nanotubes of arbitrary length and orientation, J. Phys. Chem. C 114, 5513-5531, +2010. + +B. K. Wittmaack, A. H. Banna, A. N. Volkov, L. V. Zhigilei, Mesoscopic +modeling of structural self-organization of carbon nanotubes into vertically +aligned networks of nanotube bundles, Carbon 130, 69-86, 2018. + +B. K. Wittmaack, A. N. Volkov, L. V. Zhigilei, Mesoscopic modeling of the +uniaxial compression and recovery of vertically aligned carbon nanotube +forests, Compos. Sci. Technol. 166, 66-85, 2018. + +B. K. Wittmaack, A. N. Volkov, L. V. Zhigilei, Phase transformation as the +mechanism of mechanical deformation of vertically aligned carbon nanotube +arrays: Insights from mesoscopic modeling, Carbon 143, 587-597, 2019. + +A. N. Volkov and L. V. Zhigilei, Scaling laws and mesoscopic modeling of +thermal conductivity in carbon nanotube materials, Phys. Rev. Lett. 104, +215902, 2010. + +A. N. Volkov, T. Shiga, D. Nicholson, J. Shiomi, and L. V. Zhigilei, Effect +of bending buckling of carbon nanotubes on thermal conductivity of carbon +nanotube materials, J. Appl. Phys. 111, 053501, 2012. + +A. N. Volkov and L. V. Zhigilei, Heat conduction in carbon nanotube materials: +Strong effect of intrinsic thermal conductivity of carbon nanotubes, Appl. +Phys. Lett. 101, 043113, 2012. + +W. M. Jacobs, D. A. Nicholson, H. Zemer, A. N. Volkov, and L. V. Zhigilei, +Acoustic energy dissipation and thermalization in carbon nanotubes: Atomistic +modeling and mesoscopic description, Phys. Rev. B 86, 165414, 2012. + +A. N. Volkov and A. H. Banna, Mesoscopic computational model of covalent +cross-links and mechanisms of load transfer in cross-linked carbon nanotube +films with continuous networks of bundles, Comp. Mater. Sci. 176, 109410, 2020. + diff --git a/lib/mesont/Spline1.f90 b/lib/mesont/Spline1.f90 new file mode 100644 index 0000000000..47acbecb70 --- /dev/null +++ b/lib/mesont/Spline1.f90 @@ -0,0 +1,191 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module Spline1 !************************************************************************************ +! +! One-dimensional cubic spline function. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!*************************************************************************************************** +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +contains !****************************************************************************************** + + real(c_double) function ValueSpline1_0 ( X, Xi, Xi_1, Yi, Yi_1, Mi, Mi_1, Hi_1 ) !!!!!!!!!!!! + real(c_double), intent(in) :: X, Xi, Xi_1, Yi, Yi_1, Mi, Mi_1, Hi_1 + real(c_double) :: H26, HL, HR + !------------------------------------------------------------------------------------------- + H26 = Hi_1 * Hi_1 / 6.0 + Hl = X - Xi_1 + Hr = Xi - X + ValueSpline1_0 = ( ( Mi_1 * Hr * Hr * Hr + Mi * Hl * Hl * Hl ) / 6.0 + ( Yi_1 - Mi_1 * H26 ) * Hr & + + ( Yi - Mi * H26 ) * Hl ) / Hi_1 + end function ValueSpline1_0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine ValueSpline1_1 ( S, S1, X, Xi, Xi_1, Yi, Yi_1, Mi, Mi_1, Hi_1 ) !!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: S, S1 + real(c_double), intent(in) :: X, Xi, Xi_1, Yi, Yi_1, Mi, Mi_1, Hi_1 + real(c_double) :: H6, H26, HL, HR, HL2, HR2 + !------------------------------------------------------------------------------------------- + H6 = Hi_1 / 6.0d+00 + H26 = Hi_1 * H6 + HL = X - Xi_1 + HR = Xi - X + HL2 = HL * HL + HR2 = HR * HR + S = ( ( Mi_1 * HR2 * Hr + Mi * HL2 * Hl ) / 6.0 + ( Yi_1 - Mi_1 * H26 ) * HR + ( Yi - Mi * H26 ) * HL ) / Hi_1 + S1 = ( ( Mi * HL2 - Mi_1 * HR2 ) / 2.0d+00 + Yi - Yi_1 ) / Hi_1 - H6 * ( Mi - Mi_1 ) + end subroutine ValueSpline1_1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine sprogonka3 ( N, K0, K1, K2, F, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer(c_int), intent(in) :: N + real(c_double), dimension(0:N-1), intent(in) :: K0, K1, K2 + real(c_double), dimension(0:N-1), intent(inout) :: F, X + real(c_double) :: D + integer(c_int) :: i + !------------------------------------------------------------------------------------------- + X(0) = F(0) / K1(0) + F(0) = - K2(0) / K1(0) + do i = 1, N - 1 + D = - ( K1(i) + F(i-1) * K0(i) ) + X(i) = ( K0(i) * X(i-1) - F(i) ) / D + F(i) = K2(i) / D + end do + do i = N - 2, 0, -1 + X(i) = X(i) + F(i) * X(i+1) + end do + end subroutine sprogonka3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CreateSpline1 ( CL, CR, N, P, F, M, D, K0, K1, K2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer(c_int), intent(in) :: CL, CR, N + real(c_double), dimension (0:N-1), intent(in) :: P, F + real(c_double), dimension (0:N-1), intent(inout):: M, D, K0, K1, K2 + integer(c_int) :: i + real(c_double) :: Z + !------------------------------------------------------------------------------------------- + do i = 1, N - 1 + K0(i) = P(i) - P(i-1) + K1(i) = ( F(i) - F(i-1) ) / K0(i) + end do + select case ( CL ) + case (1) + K1(0) = 2.0d+00 / 3.0d+00 + K2(0) = 1.0d+00 / 3.0d+00 + D (0) = 2 * ( K1(1) - M(0) ) / K0(1) + case (2) + K1(0) = 1.0d+00 + K2(0) = 0.0d+00 + D(0) = M(0) + case (3) + K1(0) = 1.0d+00 + K2(0) = 0.0d+00 + D(0) = 0.0d+00 + end select + Z = K1(N-1) + do i = 1, N - 2 + D(i) = 6.0d+00 * ( K1(i+1) - K1(i) ) + K2(i) = K0(i+1) + K1(i) = 2.0d+00 * ( K2(i) + K0(i) ) + end do + select case ( CR ) + case (1) + D(N-1) = 2.0d+00 * ( M(N-1) - Z ) / K0(N-1) + K1(N-1) = 2.0d+00 / 3.0d+00 + K0(N-1) = 1.0d+00 / 3.0d+00 + case (2) + K1(N-1) = 1.0d+00 + K0(N-1) = 0.0d+00 + D(N-1) = M(N-1) + case (3) + K1(N-1) = 1.0d+00 + K0(N-1) = 0.0d+00 + D(N-1) = 0.0d+00 + end select + call sprogonka3 ( N, K0, K1, K2, D, M ) + end subroutine CreateSpline1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function CalcSpline1_0 ( i, X, N, P, F, M ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer(c_int), intent(in) :: i, N + real(c_double), intent(in) :: X + real(c_double), dimension(0:N-1), intent(in) :: P, F, M + integer(c_int) :: j + real(c_double) :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH + !------------------------------------------------------------------------------------------- + j = i - 1 + HL = X - P(j) + HR = P(i) - X + H = P(i) - P(j) + H6 = H / 6.0d+00 + H26 = H * H6 + HL2 = HL * HL + HR2 = HR * HR + HLH = HL / H + HRH = HR / H + CalcSpline1_0 = ( M(j) * HR2 * HRH + M(i) * HL2 * HLH ) / 6.0d+00 + ( F(j) - M(j) * H26 ) * HRH & + + ( F(i) - M(i) * H26 ) * HLH + end function CalcSpline1_0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CalcSpline1_1 ( S, S1, i, X, N, P, F, M ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: S, S1 + integer(c_int), intent(in) :: i, N + real(c_double), intent(in) :: X + real(c_double), dimension(0:N-1), intent(in) :: P, F, M + integer(c_int) :: j + real(c_double) :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH + !------------------------------------------------------------------------------------------- + j = i - 1 + HL = X - P(j) + HR = P(i) - X + H = P(i) - P(j) + H6 = H / 6.0d+00 + H26 = H * H6 + HL2 = HL * HL + HR2 = HR * HR + HLH = HL / H + HRH = HR / H + S = ( M(j) * HR2 * HRH + M(i) * HL2 * HLH ) / 6.0d+00 + ( F(j) - M(j) * H26 ) * HRH + ( F(i) - M(i) * H26 ) * HLH + S1 = ( ( M(i) * HL2 - M(j) * HR2 ) / 2.0d+00 + F(i) - F(j) ) / H - H6 * ( M(i) - M(j) ) + end subroutine CalcSpline1_1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CalcSpline1_2 ( S, S1, S2, i, X, N, P, F, M ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: S, S1, S2 + integer(c_int), intent(in) :: i, N + real(c_double), intent(in) :: X + real(c_double), dimension(0:N-1), intent(in) :: P, F, M + integer(c_int) :: j + real(c_double) :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH + !------------------------------------------------------------------------------------------- + j = i - 1 + HL = X - P(j) + HR = P(i) - X + H = P(i) - P(j) + H6 = H / 6.0d+00 + H26 = H * H6 + HL2 = HL * HL + HR2 = HR * HR + HLH = HL / H + HRH = HR / H + S = ( M(j) * HR2 * HRH + M(i) * HL2 * HLH ) / 6.0d+00 + ( F(j) - M(j) * H26 ) * HRH + ( F(i) - M(i) * H26 ) * HLH + S1 = ( ( M(i) * HL2 - M(j) * HR2 ) / 2.0d+00 + F(i) - F(j) ) / H - H6 * ( M(i) - M(j) ) + S2 = M(j) * HRH + M(i) * HLH + end subroutine CalcSpline1_2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module Spline1 !******************************************************************************** diff --git a/lib/mesont/Spline2.f90 b/lib/mesont/Spline2.f90 new file mode 100644 index 0000000000..883a5cbbee --- /dev/null +++ b/lib/mesont/Spline2.f90 @@ -0,0 +1,186 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module Spline2 !************************************************************************************ +! +! Two-dimensional cubic spline function. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!*************************************************************************************************** + +use Spline1 +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +contains !****************************************************************************************** + + subroutine CreateSpline2 ( CL, CD, CR, CU, N1, N2, N, P1, P2, F, Fxx, Fyy, Fxxyy, FF, MM, DD, K0, K1, K2 ) + integer(c_int), intent(in) :: CL, CD, CR, CU, N1, N2, N + real(c_double), dimension(0:N1-1), intent(in) :: P1 + real(c_double), dimension(0:N2-1), intent(in) :: P2 + real(c_double), dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy + real(c_double), dimension(0:N-1), intent(inout) :: FF, MM, DD, K0, K1, K2 + integer(c_int) :: II + !------------------------------------------------------------------------------------------- + do II = 0, N2 - 1 + FF(0:N1-1) = F(0:N1-1,II) + MM(0) = Fxx(0,II) + MM(N1-1) = Fxx(N1-1,II) + call CreateSpline1 ( CL, CR, N1, P1, FF, MM, DD, K0, K1, K2 ) + Fxx(0:N1-1,II) = MM(0:N1-1) + end do + do II = 0, N1 - 1 + MM(0) = Fyy(II,0) + MM(N-1) = Fyy(II,N2-1) + FF(0:N2-1) = F(II,0:N2-1) + call CreateSpline1 ( CD, CU, N2, P2, FF, MM, DD, K0, K1, K2 ) + Fyy(II,0:N2-1) = MM(0:N2-1) + end do + FF(0:N1-1) = Fyy(0:N1-1,0 ) + call CreateSpline1 ( 3, 3, N1, P1, FF, MM, DD, K0, K1, K2 ) + Fxxyy(0:N1-1,0) = MM(0:N1-1) + FF(0:N1-1) = Fyy(0:N1-1,N2-1 ) + call CreateSpline1 ( 3, 3, N1, P1, FF, MM, DD, K0, K1, k2 ) + Fxxyy(0:N1-1,N2-1) = MM(0:N1-1) + do II = 1, N1 - 2 + MM(0) = Fxxyy(II,0) + MM(N-1) = Fxxyy(II,N2-1) + FF(0:N2-1) = Fxx(II,0:N2-1) + call CreateSpline1 ( 2 , 2, N2, P2, FF, MM, DD, K0, K1, K2 ) + Fxxyy(II,0:N2-1) = MM(0:N2-1) + end do + end subroutine CreateSpline2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CreateSpline2Ext ( CL, CD, CR, CU, N1, N1A, N2, N2A, N, P1, P2, F, Fxx, Fyy, Fxxyy, FF, MM, DD, K0, K1, K2 ) + integer(c_int), intent(in) :: CL, CD, CR, CU, N1, N1A, N2, N2A, N + real(c_double), dimension(0:N1-1), intent(in) :: P1 + real(c_double), dimension(0:N2-1), intent(in) :: P2 + real(c_double), dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy + real(c_double), dimension(0:N-1), intent(inout) :: FF, MM, DD, K0, K1, K2 + integer(c_int) :: II + !------------------------------------------------------------------------------------------- + Fxx = 0.0d+00 + Fyy = 0.0d+00 + Fxxyy = 0.0d+00 + + do II = 0, N2A + FF(0:N1-1) = F(0:N1-1,II) + MM(0) = Fxx(0,II) + MM(N1-1) = Fxx(N1-1,II) + call CreateSpline1 ( CL, CR, N1, P1, FF, MM, DD, K0, K1, K2 ) + Fxx(0:N1-1,II) = MM(0:N1-1) + end do + + do II = N2A + 1, N2 - 1 + FF(0:N1-N1A-1) = F(N1A:N1-1,II) + MM(0) = Fxx(N1A,II) + MM(N1-N1A-1) = Fxx(N1-1,II) + call CreateSpline1 ( CL, CR, N1 - N1A, P1, FF, MM, DD, K0, K1, K2 ) + Fxx(N1A:N1-1,II) = MM(0:N1-N1A-1) + end do + + do II = 0, N1A - 1 + MM(0) = Fyy(II,0) + MM(N2A) = Fyy(II,N2A) + FF(0:N2A) = F(II,0:N2A) + call CreateSpline1 ( CD, CU, N2A + 1, P2, FF, MM, DD, K0, K1, K2 ) + Fyy(II,0:N2A) = MM(0:N2A) + end do + + do II = N1A, N1 - 1 + MM(0) = Fyy(II,0) + MM(N-1) = Fyy(II,N2-1) + FF(0:N2-1) = F(II,0:N2-1) + call CreateSpline1 ( CD, CU, N2, P2, FF, MM, DD, K0, K1, K2 ) + Fyy(II,0:N2-1) = MM(0:N2-1) + end do + + FF(0:N1-1) = Fyy(0:N1-1,0) + call CreateSpline1 ( 3, 3, N1, P1, FF, MM, DD, K0, K1, K2 ) + Fxxyy(0:N1-1,0) = MM(0:N1-1) + + FF(0:N1A) = Fyy(0:N1A,N2A) + call CreateSpline1 ( 3, 3, N1A + 1, P1, FF, MM, DD, K0, K1, K2 ) + Fxxyy(0:N1A,N2A) = MM(0:N1A) + + FF(0:N1-N1A-1) = Fyy(N1A:N1-1,N2-1 ) + call CreateSpline1 ( 3, 3, N1-N1A, P1, FF, MM, DD, K0, K1, K2 ) + Fxxyy(N1A:N1-1,N2-1) = MM(0:N1-N1A-1) + + do II = 1, N1A + MM(0) = Fxxyy(II,0) + MM(N2A) = Fxxyy(II,N2A) + FF(0:N2A) = Fxx(II,0:N2A) + call CreateSpline1 ( 2 , 2, N2A + 1, P2, FF, MM, DD, K0, K1, K2 ) + Fxxyy(II,0:N2A) = MM(0:N2A) + end do + + do II = N1A + 1, N1 - 2 + MM(0) = Fxxyy(II,0) + MM(N-1) = Fxxyy(II,N2-1) + FF(0:N2-1) = Fxx(II,0:N2-1) + call CreateSpline1 ( 2 , 2, N2, P2, FF, MM, DD, K0, K1, K2 ) + Fxxyy(II,0:N2-1) = MM(0:N2-1) + end do + + end subroutine CreateSpline2Ext !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function CalcSpline2_0 ( i, j, X, Y, N1, N2, P1, P2, F, Fxx, Fyy, Fxxyy ) !!! + integer(c_int), intent(in) :: i, j, N1, N2 + real(c_double), intent(in) :: X, Y + real(c_double), dimension(0:N1-1), intent(in) :: P1 + real(c_double), dimension(0:N2-1), intent(in) :: P2 + real(c_double), dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy + integer(c_int) :: i1, j1 + real(c_double) :: T, Gy_0, Gy_1, Gxxy_0, Gxxy_1 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + j1 = j - 1 + T = P2(j) - P2(j1) + Gy_0 = ValueSpline1_0 ( Y, P2(j), P2(j1), F(i,j), F(i,j1), Fyy(i,j), Fyy(i,j1), T ) + Gy_1 = ValueSpline1_0 ( Y, P2(j), P2(j1), F(i1,j), F(i1,j1), Fyy(i1,j), Fyy(i1,j1), T ) + Gxxy_0 = ValueSpline1_0 ( Y, P2(j), P2(j1), Fxx(i,j), Fxx(i,j1), Fxxyy(i,j), Fxxyy(i,j1), T ) + Gxxy_1 = ValueSpline1_0 ( Y, P2(j), P2(j1), Fxx(i1,j), Fxx(i1,j1), Fxxyy(i1,j), Fxxyy(i1,j1), T ) + CalcSpline2_0 = ValueSpline1_0 ( X, P1(i), P1(i1), Gy_0, Gy_1,Gxxy_0, Gxxy_1, P1(i) - P1(i1) ) + end function CalcSpline2_0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CalcSpline2_1 ( S, Sx1, Sy1, i, j, X, Y, N1, N2, P1, P2, F, Fxx, Fyy, Fxxyy ) !!! + real(c_double), intent(out) :: S, Sx1, Sy1 + integer(c_int), intent(in) :: i, j, N1, N2 + real(c_double), intent(in) :: X, Y + real(c_double), dimension(0:N1-1), intent(in) :: P1 + real(c_double), dimension(0:N2-1), intent(in) :: P2 + real(c_double), dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy + integer(c_int) :: i1, j1 + real(c_double) :: T, Gy_0, Gy_1, Gxxy_0, Gxxy_1 + real(c_double) :: Gyy_0, Gyy_1, Gxxyy_0, Gxxyy_1 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + j1 = j - 1 + T = P2(j) - P2(j1) + call ValueSpline1_1 ( Gy_0, Gyy_0, Y, P2(j), P2(j1), F(i,j), F(i,j1), Fyy(i,j), Fyy(i,j1), T ) + call ValueSpline1_1 ( Gy_1, Gyy_1, Y, P2(j), P2(j1), F(i1,j), F(i1,j1), Fyy(i1,j), Fyy(i1,j1), T ) + call ValueSpline1_1 ( Gxxy_0, Gxxyy_0, Y, P2(j), P2(j1), Fxx(i,j), Fxx(i,j1), Fxxyy(i,j), Fxxyy(i,j1), T ) + call ValueSpline1_1 ( Gxxy_1, Gxxyy_1, Y, P2(j), P2(j1), Fxx(i1,j), Fxx(i1,j1), Fxxyy(i1,j), Fxxyy(i1,j1), T ) + call ValueSpline1_1 ( S, Sx1, X, P1(i), P1(i1), Gy_0, Gy_1,Gxxy_0, Gxxy_1, P1(i) - P1(i1) ) + Sy1 = ValueSpline1_0 ( X, P1(i), P1(i1), Gyy_0, Gyy_1,Gxxyy_0, Gxxyy_1, P1(i) - P1(i1) ) + end subroutine CalcSpline2_1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module Spline2 !******************************************************************************** diff --git a/lib/mesont/TPMForceField.f90 b/lib/mesont/TPMForceField.f90 new file mode 100644 index 0000000000..37f66e0014 --- /dev/null +++ b/lib/mesont/TPMForceField.f90 @@ -0,0 +1,316 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module TPMForceField !****************************************************************************** +! +! Calculation of the TMD force field +! +!--------------------------------------------------------------------------------------------------- +! +! PGI Fortran, Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, version 09.01, 2020 +! +!*************************************************************************************************** + +use CNTPot +use TPMM0 +use TPMM1 +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +contains !****************************************************************************************** + + subroutine TubeStretchingForceField ( U1, U2, F1, F2, S1, S2, X1, X2, R12, L12 ) !!!!!!!!!!! + ! Interaction energies associated with nodes X1 and X2 + real(c_double), intent(inout) :: U1, U2 + ! Forces exerted on nodes X1 and X2 + real(c_double), intent(inout), dimension(0:2) :: F1, F2 + ! Contributions of nodes X1 and X2 to the virial stress tensor + real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2 + ! Coordinates of the segment nodes + real(c_double), intent(in), dimension(0:2) :: X1, X2 + ! Radius of a nanotube the segment (X1,X2) belongs to + real(c_double), intent(in) :: R12 + ! Equilibrium length of segment (X1,X2) + real(c_double), intent(in) :: L12 + !------------------------------------------------------------------------------------------- + integer(c_int) :: ii, jj, Event + real(c_double) :: U, F, LL, S, Ubcl + real(c_double), dimension(0:2) :: DX, FF + !------------------------------------------------------------------------------------------- + DX = X2 - X1 + LL = S_V3norm3 ( DX ) + Event = CNTSTRCalc ( U, F, LL, R12, L12, 0, Ubcl ) + + U = U / 2.0d+00 + FF = DX * F / LL + + F1 = F1 + FF + U1 = U1 + U + + F2 = F2 - FF + U2 = U2 + U + + ! Stress + do ii = 0, 2 + do jj = 0, 2 + S = - 0.5d+00 * DX(ii) * FF(jj) + S1(ii,jj) = S1(ii,jj) + S + S2(ii,jj) = S2(ii,jj) + S + end do + end do + end subroutine TubeStretchingForceField !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TubeBendingForceField ( U1, U2, U3, F1, F2, F3, S1, S2, S3, X1, X2, X3, R123, L123, BBF2 ) + ! Interaction energies associated with nodes X1, X2, and X3 + real(c_double), intent(inout) :: U1, U2, U3 + ! Forces exerted on nodes X1, X2, and X3 + real(c_double), intent(inout), dimension(0:2) :: F1, F2, F3 + ! Contributions of nodes X1, X2, and X3 to the virial stress tensor + real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2, S3 + ! Coordinates of nodes + real(c_double), intent(in), dimension(0:2) :: X1, X2, X3 + ! Radius of nanotube the segment (X1,X2) belongs to + real(c_double), intent(in) :: R123 + ! Equilibrium length of segment (X1,X2) and (X2,X3) (It is assumed to be the same for both segments) + real(c_double), intent(in) :: L123 + integer(c_int), intent(inout) :: BBF2 + !------------------------------------------------------------------------------------------- + integer(c_int) :: ii, jj, Event + real(c_double) :: U, F, K, S, Ubcl + real(c_double), dimension(0:2) :: G0, G1, G2 + !------------------------------------------------------------------------------------------- + call BendingGradients ( K, G0, G1, G2, X1, X2, X3 ) + Event = CNTBNDCalc ( U, F, K, R123, L123, BBF2, Ubcl ) + + if ( Event == CNTPOT_BBUCKLING ) then + BBF2 = 1 + else + BBF2 = 0 + end if + + U = U / 4.0d+00 + F = - F + + F1 = F1 + G0 * F + F2 = F2 + G1 * F + F3 = F3 + G2 * F + + U1 = U1 + U + U2 = U2 + 2.0d+00 * U + U3 = U3 + U + + ! Stress + do ii = 0, 2 + do jj = 0, 2 + S = 0.5d+00 * ( X1(ii) - X2(ii) ) * G0(jj) + S1(ii,jj) = S1(ii,jj) + S + S2(ii,jj) = S2(ii,jj) + S + S = 0.5d+00 * ( X3(ii) - X2(ii) ) * G2(jj) + S3(ii,jj) = S3(ii,jj) + S + S2(ii,jj) = S2(ii,jj) + S + end do + end do + end subroutine TubeBendingForceField !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! The purpose of subroutine SegmentTubeForceField is to calculate interaction forces + ! (as well potential energies and components of the virial stress tensor) between a segment + ! (X1,X2) and a sequence of segments which belongs to a single CNT. + + ! It is assumed that X contains ALL nodes of a single CNT that are included into the + ! neighbor list of segment (X1,X2). + + ! The nodes in X are assumed to be ordered according to their physical appearance in the nanotube. + ! It means that (X(i),X(i+1)) are either correspond to a real segment or divided by segments + ! that do not belong to a nanotube. + + ! Concept of the extended chain: + ! Let's consider a sequence of nodes (X1,X2,...,XN) forming continuous part of a nanotube. + ! If node Xe precedes X1 and Xe is the nanotube end, then the extended chain is (Xe,X1,...,XN) and Ee = 1. + ! If node Xe follows XN and Xe is the nanotube end, then the extended chain is (X1,...,XN,Xe) and Ee = 2. + ! In all other cases, the extended chain coincides with (X1,...,XN) and Ee = 0. + ! If the extended chain contains additional node, then non-zero force is exerted on this node. + + subroutine SegmentTubeForceField ( U1, U2, U, F1, F2, F, Fe, S1, S2, S, Se, X1, X2, R12, N, X, Xe,& + BBF, R, E1, E2, Ee, TPMType ) + ! Number of nodes in array X + integer(c_int), intent(in) :: N + ! Interaction energies associated with nodes X1 and X2 + real(c_double), intent(inout) :: U1, U2 + ! Interaction energies associated with nodes X + real(c_double), intent(inout), dimension(0:N-1) :: U + ! Forces exerted on nodes X1 and X2 + real(c_double), intent(inout), dimension(0:2) :: F1, F2 + ! Forces exerted on nodes X + real(c_double), intent(inout), dimension(0:2,0:N-1) :: F + ! Force exerted on node Xe (can be updated only if Ee > 0) + real(c_double), intent(inout), dimension(0:2) :: Fe + ! Contributions of nodes X1 and X2 to the virial stress tensor + real(c_double), intent(inout), dimension(0:2,0:2) :: S1, S2 + ! Contributions of nodes X to the virial stress tensor + real(c_double), intent(inout), dimension(0:2,0:2,0:N-1) :: S + ! Contributions of node Xe to the virial stress tensor (can be updated only if Ee > 0) + real(c_double), intent(inout), dimension(0:2,0:2) :: Se + ! Coordinates of the segment nodes + real(c_double), intent(in), dimension(0:2) :: X1, X2 + ! Radius of a nanotube the segment (X1,X2) belongs to + real(c_double), intent(in) :: R12 + ! Coordinates of the nanotube nodes + real(c_double), intent(in), dimension(0:2,0:N-1) :: X + ! Additional node of the extended chain if Ee > 0 + real(c_double), intent(in), dimension(0:2) :: Xe + ! Bending buckling flags (BBF(i) = 1 in a case of buckling in node i) + integer(c_int), intent(in), dimension(0:N-1) :: BBF + ! Radius of nanotube X + real(c_double), intent(in) :: R + ! E1 = 1 if the chain node 0 is a CNT end; E1 = 2 if the chain node N-1 is a CNT end + integer(c_int), intent(in) :: E1, E2 + ! Parameter defining the type of the extended chain (0,1,2) + integer(c_int), intent(in) :: Ee + ! Type of the tubular potential (0 or 1) + integer(c_int), intent(in) :: TPMType + !------------------------------------------------------------------------------------------- + integer(c_int) :: k, ii, jj, IntSign + integer(c_int) :: BType, EType, LocalTPMType + real(c_double), dimension(0:2,0:N-1) :: G1, G2 + real(c_double), dimension(0:N-1) :: QQ + logical :: EType1, EType2 + real(c_double), dimension(0:2) :: G, DG, DQ, XX + real(c_double) :: UT, DR, DS, DS1 + ! Interaction energies associated with nodes X1 and X2 + real(c_double) :: xU1, xU2 + ! Interaction energies associated with nodes X + real(c_double), dimension(0:N-1) :: xU + ! Forces exerted on nodes X1 and X2 + real(c_double), dimension(0:2) :: xF1, xF2 + ! Forces exerted on nodes X + real(c_double), dimension(0:2,0:N-1) :: xF + ! Force exerted on node Xe (can be updated only if Ee > 0) + real(c_double), dimension(0:2) :: xFe + !------------------------------------------------------------------------------------------- + + ! Looking for a buckling point + BType = 0 + do k = 0, N - 1 + if ( BBF(k) == 1 ) then + BType = 1 + exit + end if + end do + + ! Choosing the LocalTPMType and Etype. + ! LocalTPMType is set to 0 if both ends of the chain are nanotube ends or the chain contains a buckling point. + ! Overwise, LocalTPMType = TPMType. + if ( BType == 1 ) then + LocalTPMType = 0 + EType = 0 + else + if ( E1 == 1 ) then ! The first node in the chain is the tube end + EType1 = .true. + else + EType1 = .false. + end if + if ( E2 == 1 ) then ! The last node in the chain is the tube end + EType2 = .true. + else + EType2 = .false. + end if + if ( EType1 .and. EType2 ) then + LocalTPMType = 0 + else + LocalTPMType = TPMType + if ( EType1 ) then + EType = 1 + else if ( EType2 ) then + EType = 2 + else ! No tube ends in the chain + EType = 0 + end if + end if + end if + + if ( LocalTPMType == 0 ) then + IntSign = TPMInteractionFW0 ( QQ, UT, xU1, xU2, xU, xF1, xF2, xF, G1, G2, X1, X2, N, N, X ) + else + if ( EType == 0 ) then + if ( Ee == 1 ) then ! The first node in the extended chain is the tube end + EType = 3 + else if ( Ee == 2 ) then ! The last node in the extended chain is the tube end + EType = 4 + end if + end if + IntSign = TPMInteractionFW1 ( QQ, UT, xU1, xU2, xU, xF1, xF2, xF, xFe, G1, G2, X1, X2, N, N, X, Xe, EType ) + end if + if ( IntSign == 0 ) return ! No interaction + + ! Final potential energies + U1 = U1 + 0.5d+00 * xU1 + U2 = U2 + 0.5d+00 * xU2 + U(0:N-1) = U(0:N-1) + 0.5d+00 * xU(0:N-1) + + ! Contributions to the virial stresses tensor + do ii = 0, 2 + DR = 0.125d+00 * ( X2(ii) - X1(ii) ) + do jj = 0, 2 + DS = DR * ( xF2(jj) - xF1(jj) ) + S1(ii,jj) = S1(ii,jj) + DS + S2(ii,jj) = S2(ii,jj) + DS + end do + end do + XX = 0.5d+00 * ( X2 + X1 ) + if ( EType > 2 ) then + DQ = Xe - XX + call ApplyPeriodicBC ( DQ ) + DQ = DQ / 6.0d+00 + do ii = 0, 2 + do jj = 0, 2 + DS = DQ(ii) * xFe(jj) + S1(ii,jj) = S1(ii,jj) + DS + S2(ii,jj) = S1(ii,jj) + DS + Se(ii,jj) = Se(ii,jj) + DS + end do + end do + end if + do k = 0, N - 2 + DQ = 0.5d+00 * ( X(0:2,k+1) + X(0:2,k) ) - XX + call ApplyPeriodicBC ( DQ ) + DQ = 0.125d+00 * DQ + G = G1(0:2,k+1) + G2(0:2,k) + DG = G1(0:2,k+1) - G2(0:2,k) + do ii = 0, 2 + DR = 0.125d+00 * ( X(ii,k+1) - X(ii,k) ) + do jj = 0, 2 + DS = DQ(ii) * G(jj) + DS1 = DS + DR * DG(jj) + S1(ii,jj) = S1(ii,jj) + DS + S2(ii,jj) = S2(ii,jj) + DS + S(ii,jj,k) = S(ii,jj,k) + DS1 + S(ii,jj,k+1) = S(ii,jj,k+1) + DS1 + end do + end do + end do + + ! Final forces + F1 = F1 + 0.5d+00 * xF1 + F2 = F2 + 0.5d+00 * xF2 + F(0:2,0:N-1) = F(0:2,0:N-1) + 0.5d+00 * xF(0:2,0:N-1) + if ( EType > 2 ) then + Fe = Fe + 0.5d+00 * xFe + end if + + end subroutine SegmentTubeForceField !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TPMForceField !************************************************************************** diff --git a/lib/mesont/TPMGeom.f90 b/lib/mesont/TPMGeom.f90 new file mode 100644 index 0000000000..c866512b90 --- /dev/null +++ b/lib/mesont/TPMGeom.f90 @@ -0,0 +1,155 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module TPMGeom !************************************************************************************ +! +! Geometry functions. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!*************************************************************************************************** + +use TPMLib +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + + integer(c_int), parameter :: MD_LINES_NONPAR = 0 + integer(c_int), parameter :: MD_LINES_PAR = 1 + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + ! Coordinates of the whole domain + real(c_double) :: DomXmin, DomXmax, DomYmin, DomYmax, DomZmin, DomZmax + real(c_double) :: DomLX, DomLY, DomLZ + real(c_double) :: DomLXhalf, DomLYhalf, DomLZhalf + + ! Boundary conditions + integer(c_int) :: BC_X = 0 + integer(c_int) :: BC_Y = 0 + integer(c_int) :: BC_Z = 0 + + ! Skin parameter in NBL and related algorithms + real(c_double) :: Rskin = 1.0d+00 + +contains !****************************************************************************************** + + subroutine ApplyPeriodicBC ( R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This subroutine changes coordinates of the point according to the periodic boundary conditions + ! it order to make sure that the point is inside the computational cell, + !------------------------------------------------------------------------------------------- + real(c_double), dimension(0:2), intent(inout) :: R + !------------------------------------------------------------------------------------------- + if ( BC_X == 1 ) then + if ( R(0) .GT. DomLXHalf ) then + R(0) = R(0) - DomLX + else if ( R(0) .LT. - DomLXHalf ) then + R(0) = R(0) + DomLX + end if + end if + if ( BC_Y == 1 ) then + if ( R(1) .GT. DomLYHalf ) then + R(1) = R(1) - DomLY + else if ( R(1) .LT. - DomLYHalf ) then + R(1) = R(1) + DomLY + end if + end if + if ( BC_Z == 1 ) then + if ( R(2) .GT. DomLZHalf ) then + R(2) = R(2) - DomLZ + else if ( R(2) .LT. - DomLZHalf ) then + R(2) = R(2) + DomLZ + end if + end if + end subroutine ApplyPeriodicBC !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine LinePoint ( Displacement, Q, R1, L1, R0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function calculates the point Q of projection of point R0 onto line (R1,L1). + ! Q = R1 + Displacement * L1. + !------------------------------------------------------------------------------------------- + real(c_double), intent(inout) :: Displacement + real(c_double), dimension(0:2), intent(inout) :: Q + real(c_double), dimension(0:2), intent(in) :: R1, L1, R0 + !-------------------------------------------------------------------------------------------- + Q = R0 - R1 + ! Here we take into account periodic boundaries + call ApplyPeriodicBC ( Q ) + Displacement = S_V3xV3 ( Q, L1 ) + Q = R1 + Displacement * L1 + end subroutine LinePoint !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function LineLine ( H, cosA, D1, D2, L12, R1, L1, R2, L2, Prec ) !!!!!!!!!!!! + ! This function determines the smallest distance H between two lines (R1,L1) and (R2,L2). + !------------------------------------------------------------------------------------------- + ! Input values: + ! R1, L1, point and direction of line 1. + ! R2, L2, point and direction of line 2. + ! Prec, precision for the case L1 * L2 = 0 (parallel lines). + ! Return values: + ! H, minimum distance between lines. + ! cosA, cosine of the angle between lines. + ! D1, D2, displacements. + ! L12, unit vector directed along the closest distance. + !------------------------------------------------------------------------------------------- + real(c_double), intent(inout) :: H, cosA, D1, D2 + real(c_double), dimension(0:2), intent(out) :: L12 + real(c_double), dimension(0:2), intent(in) :: R1, L1, R2, L2 + !------------------------------------------------------------------------------------------- + real(c_double), intent(in) :: Prec + real(c_double), dimension(0:2) :: Q1, Q2, R + real(c_double) :: C, DD1, DD2, C1, C2 + !------------------------------------------------------------------------------------------- + cosA = S_V3xV3 ( L1, L2 ) + C = 1.0 - sqr ( cosA ) + if ( C < Prec ) then ! Lines are parallel to each other + LineLine = MD_LINES_PAR + return + end if + LineLine = MD_LINES_NONPAR + R = R2 - R1 + ! Here we take into account periodic boundary conditions + call ApplyPeriodicBC ( R ) + DD1 = S_V3xV3 ( R, L1 ) + DD2 = S_V3xV3 ( R, L2 ) + D1 = ( cosA * DD2 - DD1 ) / C + D2 = ( DD2 - cosA * DD1 ) / C + Q1 = R1 - D1 * L1 + Q2 = R2 - D2 * L2 + L12 = Q2 - Q1 + ! Here we take into account periodic boundary conditions + call ApplyPeriodicBC ( L12 ) + H = S_V3norm3 ( L12 ) + if ( H < Prec ) then ! Lines intersect each other + C1 = signum ( D1 ) + C2 = signum ( D1 ) * signum ( cosA ) + Q1 = C1 * L1 + Q2 = C2 * L2 + call V3_V3xxV3 ( L12, Q1, Q2 ) + call V3_ort ( L12 ) + else ! No intersection + L12 = L12 / H + end if + end function LineLine !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TPMGeom !******************************************************************************** diff --git a/lib/mesont/TPMLib.f90 b/lib/mesont/TPMLib.f90 new file mode 100644 index 0000000000..e35f75e917 --- /dev/null +++ b/lib/mesont/TPMLib.f90 @@ -0,0 +1,215 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module TPMLib !************************************************************************************* +! +! Basic constants, types, and mathematical functions. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!*************************************************************************************************** +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +!--------------------------------------------------------------------------------------------------- +! Mathematical constants +!--------------------------------------------------------------------------------------------------- + + real(c_double), parameter :: M_PI_2 = 1.57079632679489661923 + real(c_double), parameter :: M_PI = 3.14159265358979323846 + real(c_double), parameter :: M_3PI_2 = 4.71238898038468985769 + real(c_double), parameter :: M_2PI = 6.28318530717958647692 + real(c_double), parameter :: M_PI_180 = 0.017453292519943295769 + +!--------------------------------------------------------------------------------------------------- +! Physical unit constants +!--------------------------------------------------------------------------------------------------- + + real(c_double), parameter :: K_AMU = 1.66056E-27 ! a.m.u. (atomic mass unit, Dalton) + real(c_double), parameter :: K_EV = 1.60217646e-19 ! eV (electron-volt) + + real(c_double), parameter :: K_MDLU = 1.0E-10 ! MD length unit (m) + real(c_double), parameter :: K_MDEU = K_EV ! MD energy unit (J) + real(c_double), parameter :: K_MDMU = K_AMU ! MD mass unit (kg) + real(c_double), parameter :: K_MDFU = K_MDEU / K_MDLU ! MD force unit (N) + real(c_double), parameter :: K_MDCU = K_MDEU / K_MDMU ! MD specific heat unit (J/(kg*K)) + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + integer(c_int) :: StdUID = 31 + +contains !****************************************************************************************** + +!--------------------------------------------------------------------------------------------------- +! Simple mathematical functions +!--------------------------------------------------------------------------------------------------- + + real(c_double) function rad ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: X + !------------------------------------------------------------------------------------------- + rad = X * M_PI_180 + end function rad !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function sqr ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: X + !------------------------------------------------------------------------------------------- + sqr = X * X + end function sqr !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function signum ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: X + !------------------------------------------------------------------------------------------- + if ( X > 0 ) then + signum = 1 + else if ( X < 0 ) then + signum = -1 + else + signum = 0 + end if + end function signum !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Vector & matrix functions +!--------------------------------------------------------------------------------------------------- + + real(c_double) function S_V3xx ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), dimension(0:2), intent(in) :: V + !------------------------------------------------------------------------------------------- + S_V3xx = V(0) * V(0) + V(1) * V(1) + V(2) * V(2) + end function S_V3xx !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function S_V3xV3 ( V1, V2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), dimension(0:2), intent(in) :: V1, V2 + !------------------------------------------------------------------------------------------- + S_V3xV3 = V1(0) * V2(0) + V1(1) * V2(1) + V1(2) * V2(2) + end function S_V3xV3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function S_V3norm3 ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), dimension(0:2), intent(in) :: V + !------------------------------------------------------------------------------------------- + S_V3norm3 = dsqrt ( V(0) * V(0) + V(1) * V(1) + V(2) * V(2) ) + end function S_V3norm3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine V3_ort ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), dimension(0:2), intent(inout) :: V + !------------------------------------------------------------------------------------------- + real(c_double) :: Vabs + !------------------------------------------------------------------------------------------- + Vabs = S_V3norm3 ( V ) + V(0) = V(0) / Vabs + V(1) = V(1) / Vabs + V(2) = V(2) / Vabs + end subroutine V3_ort !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine V3_V3xxV3 ( V, V1, V2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), dimension(0:2), intent(out) :: V + real(c_double), dimension(0:2), intent(in) :: V1, V2 + !------------------------------------------------------------------------------------------- + V(0) = V1(1) * V2(2) - V1(2) * V2(1) + V(1) = V1(2) * V2(0) - V1(0) * V2(2) + V(2) = V1(0) * V2(1) - V1(1) * V2(0) + end subroutine V3_V3xxV3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Handling of spherical and Euler angles +!--------------------------------------------------------------------------------------------------- + + subroutine RotationMatrix3 ( M, Psi, Tet, Phi ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Ksi, Tet and Phi are Euler angles + !------------------------------------------------------------------------------------------- + real(c_double), dimension(0:2,0:2), intent(out) :: M + real(c_double), intent(in) :: Psi, Tet, Phi + !------------------------------------------------------------------------------------------- + real(c_double) :: cK, sK, cT, sT, cP, sP + !------------------------------------------------------------------------------------------- + cK = dcos ( Psi ) + sK = dsin ( Psi ) + cT = dcos ( Tet ) + sT = dsin ( Tet ) + cP = dcos ( Phi ) + sP = dsin ( Phi ) + M(0,0) = cP * cK - sK * sP * cT + M(0,1) = cP * sK + sP * cT * cK + M(0,2) = sP * sT + M(1,0) = - sP * cK - cP * cT * sK + M(1,1) = - sP * sK + cP * cT * cK + M(1,2) = cP * sT + M(2,0) = sT * sK + M(2,1) = - sT * cK + M(2,2) = cT + end subroutine RotationMatrix3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine EulerAngles ( Psi, Tet, L ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: Tet, Psi + real(c_double), dimension(0:2), intent(in) :: L + !------------------------------------------------------------------------------------------- + Tet = acos ( L(2) ) + Psi = atan2 ( L(1), L(0) ) + if ( Psi > M_3PI_2 ) then + Psi = Psi - M_3PI_2 + else + Psi = Psi + M_PI_2 + end if + end subroutine EulerAngles !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! File input and output +!--------------------------------------------------------------------------------------------------- + + integer(c_int) function OpenFile ( Name, Params, Path ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + character*(*), intent(in) :: Name, Params, Path + !------------------------------------------------------------------------------------------- + integer(c_int) :: Fuid + character*512 :: FullName, Msg, Name1, Action1, Status1, Form1, Position1 + !------------------------------------------------------------------------------------------- + OpenFile = StdUID + 1 + if ( Params(1:1) == 'r' ) then + Action1 = 'read' + Status1 = 'old' + Position1 = 'rewind' + else if ( Params(1:1) == 'w' ) then + Action1 = 'write' + Status1 = 'replace' + Position1 = 'rewind' + else if ( Params(1:1) == 'a' ) then + Action1 = 'write' + Status1 = 'old' + Position1 = 'append' + endif + if ( Params(2:2) == 'b' ) then + Form1 = 'binary' + else + Form1 = 'formatted' + endif + open ( unit = OpenFile, file = Name, form = Form1, action = Action1, status = Status1, position = Position1 ) + StdUID = StdUID + 1 + return + end function OpenFile !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CloseFile ( Fuid ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer(c_int), intent(inout) :: Fuid + !------------------------------------------------------------------------------------------- + if ( Fuid < 0 ) return + close ( unit = Fuid ) + Fuid = -1 + end subroutine CloseFile !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TPMLib !********************************************************************************* diff --git a/lib/mesont/TPMM0.f90 b/lib/mesont/TPMM0.f90 new file mode 100644 index 0000000000..f5b55e487a --- /dev/null +++ b/lib/mesont/TPMM0.f90 @@ -0,0 +1,194 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module TPMM0 !************************************************************************************** +! +! Combined/Weighted TPM potential of type 0. +! +! Direct application of SST potential to calculation of segment-segment interaction. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!*************************************************************************************************** + +use TubePotMono +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +contains !****************************************************************************************** + + integer(c_int) function TPMInteractionFSS ( Q, U, F1_1, F1_2, F2_1, F2_2, R1_1, R1_2, R2_1, R2_2, EType ) + real(c_double), intent(inout) :: Q, U + real(c_double), dimension(0:2), intent(inout) :: F1_1, F1_2, F2_1, F2_2 + real(c_double), dimension(0:2), intent(in) :: R1_1, R1_2, R2_1, R2_2 + integer(c_int), intent(in) :: EType + !------------------------------------------------------------------------------------------- + real(c_double) :: Qa, Ua, Fd, L2 + real(c_double), dimension(0:2) :: F1_1a, F1_2a, F2_1a, F2_2a, R2_3, R2, Laxis2, F + integer(c_int) :: IntSign + !------------------------------------------------------------------------------------------- + R2 = 0.5d+00 * ( R2_1 + R2_2 ) + Laxis2 = R2_2 - R2_1 + L2 = S_V3norm3 ( Laxis2 ) + Laxis2 = Laxis2 / L2 + if ( EType < 2 ) then + TPMInteractionFSS = TPMInteractionF ( Q, U, F1_1, F1_2, F2_1, F2_2, Fd, R1_1, R1_2, R2_1, R2_2, 1 ) + R2_3 = R2_2 + R2_2 - R2_1 + IntSign = TPMInteractionF ( Qa, Ua, F1_1a, F1_2a, F2_1a, F2_2a, Fd, R1_1, R1_2, R2_2, R2_3, 1 ) + if ( IntSign > 0 ) then + TPMInteractionFSS = 1 + call TPMSegmentForces ( F2_1a, F2_2a, F1_1a, F1_2a, R1_1, R1_2, R2, Laxis2, L2 ) + F = ( Fd - S_V3xV3 ( F2_2a, Laxis2 ) ) * Laxis2 + F2_2a = F2_2a + F + F2_1a = F2_1a - F + end if + else + TPMInteractionFSS = TPMInteractionF ( Q, U, F1_1, F1_2, F2_1, F2_2, Fd, R1_1, R1_2, R2_1, R2_2, 2 ) + R2_3 = R2_1 + R2_1 - R2_2 + IntSign = TPMInteractionF ( Qa, Ua, F1_1a, F1_2a, F2_1a, F2_2a, Fd, R1_1, R1_2, R2_1, R2_3, 1 ) + if ( IntSign > 0 ) then + TPMInteractionFSS = 1 + call TPMSegmentForces ( F2_1a, F2_2a, F1_1a, F1_2a, R1_1, R1_2, R2, Laxis2, L2 ) + F = ( - Fd - S_V3xV3 ( F2_1a, Laxis2 ) ) * Laxis2 + F2_1a = F2_1a + F + F2_2a = F2_2a - F + end if + end if + if ( IntSign > 0 ) then + Q = Q - Qa + if ( Q < 0.0d+00 ) Q = 0.0d+00 + U = U - Ua + F2_1 = F2_1 - F2_1a + F2_2 = F2_2 - F2_2a + F1_1 = F1_1 - F1_1a + F1_2 = F1_2 - F1_2a + end if + end function TPMInteractionFSS !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMInteractionFW0 ( QQ, U, U1, U2, UU, F1, F2, F, G1, G2, R1, R2, N, NMAX, R ) + real(c_double), intent(inout) :: U, U1, U2 + integer(c_int), intent(in) :: N, NMAX + real(c_double), dimension(0:NMAX-1), intent(out) :: QQ, UU + real(c_double), dimension(0:2), intent(out) :: F1, F2 + real(c_double), dimension(0:2,0:NMAX-1), intent(out) :: F, G1, G2 + real(c_double), dimension(0:2), intent(in) :: R1, R2 + real(c_double), dimension(0:2,0:NMAX-1), intent(in) :: R + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, SType2, GeomID, EType + real(c_double) :: Ua + real(c_double), dimension(0:2) :: F1_1a, F1_2a, F2_1a, F2_2a + real(c_double), dimension(0:2) :: R1a, R2a, Laxis1, Laxis2, L12, DR + real(c_double) :: L1, L2, D1, D2, H, cosA, D, Dmina, Dminb + !------------------------------------------------------------------------------------------- + QQ = 0.0d+00 + U = 0.0d+00 + U1 = 0.0d+00 + U2 = 0.0d+00 + UU = 0.0d+00 + F1 = 0.0d+00 + F2 = 0.0d+00 + F = 0.0d+00 + G1 = 0.0d+00 + G2 = 0.0d+00 + TPMInteractionFW0 = 0 + do i = 0, N - 2 + R1a = 0.5d+00 * ( R1 + R2 ) + R2a = 0.5d+00 * ( R(0:2,i+1) + R(0:2,i) ) + Laxis1 = R2 - R1 + Laxis2 = R(0:2,i+1) - R(0:2,i) + L1 = S_V3norm3 ( Laxis1 ) + L2 = S_V3norm3 ( Laxis2 ) + Laxis1 = Laxis1 / L1 + Laxis2 = Laxis2 / L2 + L2 = 0.5d+00 * L2 + L1 = 0.5d+00 * L1 + GeomID = LineLine ( H, cosA, D1, D2, L12, R1a, Laxis1, R2a, Laxis2, TPGeomPrec ) + + DR = R1 - R(0:2,i) + call ApplyPeriodicBC ( DR ) + Dmina = sqr ( DR(0) ) + sqr ( DR(1) ) + sqr ( DR(2) ) + DR = R2 - R(0:2,i) + call ApplyPeriodicBC ( DR ) + D = sqr ( DR(0) ) + sqr ( DR(1) ) + sqr ( DR(2) ) + if ( D < Dmina ) Dmina = D + if ( GeomID == MD_LINES_NONPAR ) then + D = ( D2 - L2 ) * cosA + if ( D > D1 - L1 .and. D < D1 + L1 ) then + D = sqr ( D2 - L2 ) * ( 1.0d+00 - sqr ( cosA ) ) + sqr ( H ) + if ( D < Dmina ) Dmina = D + end if + else + call LinePoint ( D, DR, R1, Laxis1, R(0:2,i) ) + if ( D > 0.0d+00 .and. D < 2.0d+00 * L1 ) then + DR = DR - R(0:2,i) + call ApplyPeriodicBC ( DR ) + D = sqr ( DR(0) ) + sqr ( DR(1) ) + sqr ( DR(2) ) + if ( D < Dmina ) Dmina = D + end if + end if + + DR = R1 - R(0:2,i+1) + call ApplyPeriodicBC ( DR ) + Dminb = sqr ( DR(0) ) + sqr ( DR(1) ) + sqr ( DR(2) ) + DR = R2 - R(0:2,i+1) + call ApplyPeriodicBC ( DR ) + D = sqr ( DR(0) ) + sqr ( DR(1) ) + sqr ( DR(2) ) + if ( D < Dminb ) Dminb = D + if ( GeomID == MD_LINES_NONPAR ) then + D = ( D2 + L2 ) * cosA + if ( D > D1 - L1 .and. D < D1 + L1 ) then + D = sqr ( D2 + L2 ) * ( 1.0d+00 - sqr ( cosA ) ) + sqr ( H ) + if ( D < Dminb ) Dminb = D + end if + else + call LinePoint ( D, DR, R1, Laxis1, R(0:2,i+1) ) + if ( D > 0.0d+00 .and. D < 2.0d+00 * L1 ) then + DR = DR - R(0:2,i+1) + call ApplyPeriodicBC ( DR ) + D = sqr ( DR(0) ) + sqr ( DR(1) ) + sqr ( DR(2) ) + if ( D < Dminb ) Dminb = D + end if + end if + + if ( Dmina < Dminb ) then + EType = 1 + else + EType = 2 + end if + + if ( TPMInteractionFSS ( QQ(i), Ua, F1_1a, F1_2a, F2_1a, F2_2a, R1, R2, R(0:2,i), R(0:2,i+1), & + EType ) > 0 ) then + TPMInteractionFW0 = 1 + U = U + Ua + Ua = 0.25d+00 * Ua + U1 = U1 + Ua + U2 = U2 + Ua + UU(i) = UU(i) + Ua + UU(i+1) = UU(i+1) + Ua + F1 = F1 + F1_1a + F2 = F2 + F1_2a + F(0:2,i) = F(0:2,i) + F2_1a + F(0:2,i+1) = F(0:2,i+1) + F2_2a + G2(0:2,i) = F2_1a + G1(0:2,i+1) = F2_2a + end if + end do + end function TPMInteractionFW0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TPMM0 !********************************************************************************** diff --git a/lib/mesont/TPMM1.f90 b/lib/mesont/TPMM1.f90 new file mode 100644 index 0000000000..d0fec22cf9 --- /dev/null +++ b/lib/mesont/TPMM1.f90 @@ -0,0 +1,372 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module TPMM1 !************************************************************************************** +! +! Combined/Weighted potential of type 1. +! +! Calculation of the combined potential is based on the 'extended' chain. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran. +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!*************************************************************************************************** + +use TubePotMono +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + + ! Maximum length of a segment chain + integer(c_int), parameter :: TPM_MAX_CHAIN = 100 + +!--------------------------------------------------------------------------------------------------- +! Numerical parameters +!--------------------------------------------------------------------------------------------------- + + ! Switching parameters + real(c_double) :: TPMC123 = 1.0d+00 ! Non-dimensional + real(c_double) :: TPMC3 = 10.0d+00 ! (A) + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + ! These global variables are used to speedup calculations + real(c_double), dimension(0:2,0:TPM_MAX_CHAIN-1) :: E1, E2, EE1, EE2 + real(c_double), dimension(0:2) :: Q1, Q2, Qe, Qe1, DR, Z1, Z2, S1, S2, Pe, Pe1 + real(c_double), dimension(0:TPM_MAX_CHAIN-1) :: W, C + real(c_double), dimension(0:2) :: RR, E10 + real(c_double) :: L10, D10 + +contains !****************************************************************************************** + + subroutine PairWeight1 ( W, E1_1, E1_2, E2_1, E2_2, R2_1, R2_2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: W + real(c_double), dimension(0:2), intent(out) :: E1_1, E1_2, E2_1, E2_2 + real(c_double), dimension(0:2), intent(in) :: R2_1, R2_2 + !------------------------------------------------------------------------------------------- + real(c_double) :: D, L20, D20, t, dWdD + real(c_double), dimension(0:2) :: E, E20 + !------------------------------------------------------------------------------------------- + E = 0.5d+00 * ( R2_1 + R2_2 ) - RR + call ApplyPeriodicBC ( E ) + D = E(0) * E(0) + E(1) * E(1) + E(2) * E(2) + if ( D < D10 * D10 ) then + W = 1.0d+00 + E1_1 = 0.0d+00 + E1_2 = 0.0d+00 + E2_1 = 0.0d+00 + E2_2 = 0.0d+00 + return + end if + E20 = 0.5d+00 * ( R2_2 - R2_1 ) + L20 = sqrt ( S_V3xx ( E20 ) + sqr ( TPMR2 ) ) + D20 = L10 + L20 + TPBRcutoff + RSkin + if ( D > D20 * D20 ) then + W = 0.0d+00 + E1_1 = 0.0d+00 + E1_2 = 0.0d+00 + E2_1 = 0.0d+00 + E2_2 = 0.0d+00 + return + end if + D = sqrt ( D ) + E = E / D + E20 = E20 / L20 + D20 = D20 - D10 + t = ( D - D10 ) / D20 + W = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + dWdD = 3.0d+00 * t * ( t - 1.0d+00 ) / D20 + E1_1 = dWdD * ( t * E10 - E ) + E1_2 = dWdD * ( - t * E10 - E ) + E2_1 = dWdD * ( E + t * E20 ) + E2_2 = dWdD * ( E - t * E20 ) + end subroutine PairWeight1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function EndWeight1 ( W, E1_1, E1_2, E2_1, E2_2, R1_1, R1_2, R2_1, R2_2 ) !!! + real(c_double), intent(out) :: W + real(c_double), dimension(0:2), intent(out) :: E1_1, E1_2, E2_1, E2_2 + real(c_double), dimension(0:2), intent(in) :: R1_1, R1_2, R2_1, R2_2 + !------------------------------------------------------------------------------------------- + real(c_double) :: D, L20 + real(c_double) :: D1, D2, t, dWdD + real(c_double), dimension(0:2) :: RR, E, E20 + !------------------------------------------------------------------------------------------- + E = 0.5d+00 * ( R2_1 + R2_2 - ( R1_1 + R1_2 ) ) + call ApplyPeriodicBC ( E ) + D = S_V3norm3 ( E ) + E20 = 0.5d+00 * ( R2_2 - R2_1 ) + L20 = sqrt ( S_V3xx ( E20 ) + sqr ( TPMR2 ) ) + D1 = L10 + L20 + TPBRcutoff + RSkin + if ( D < D1 ) then + EndWeight1 = 0 + W = 1.0d+00 + E1_1 = 0.0d+00 + E1_2 = 0.0d+00 + E2_1 = 0.0d+00 + E2_2 = 0.0d+00 + return + end if + D2 = D1 + TPMC3 + if ( D > D2 ) then + EndWeight1 = 2 + W = 0.0d+00 + E1_1 = 0.0d+00 + E1_2 = 0.0d+00 + E2_1 = 0.0d+00 + E2_2 = 0.0d+00 + return + end if + EndWeight1 = 1 + E = E / D + E20 = E20 / L20 + t = ( D - D1 ) / TPMC3 + W = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + dWdD = 3.0d+00 * t * ( t - 1.0d+00 ) / TPMC3 + E1_1 = dWdD * ( E10 - E ) + E1_2 = dWdD * ( - E10 - E ) + E2_1 = dWdD * ( E + E20 ) + E2_2 = dWdD * ( E - E20 ) + end function EndWeight1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMInteractionFC1 ( Q, U, F1, F2, P1, P2, Pe, Pe1, R1, R2, Q1, Q2, Qe, Qe1, EType ) + real(c_double), intent(out) :: Q, U + real(c_double), dimension(0:2), intent(out) :: F1, F2, P1, P2, Pe, Pe1 + real(c_double), dimension(0:2), intent(in) :: R1, R2, Q1, Q2, Qe, Qe1 + integer(c_int), intent(in) :: EType + !------------------------------------------------------------------------------------------- + real(c_double), dimension(0:2) :: M, QX, Me, F1a, F2a, P1a, P2a, F1b, F2b, P1b, P2b, ER1, ER2, EQe, EQe1 + real(c_double) :: W, W1, D, Qa, Qb, Ua, Ub, L, Pee, Peea, Peeb, DU + integer(c_int) :: IntSigna, IntSignb, CaseID + !------------------------------------------------------------------------------------------- + if ( EType == 0 ) then + TPMInteractionFC1 = TPMInteractionF ( Q, U, F1, F2, P1, P2, Pee, R1, R2, Q1, Q2, 0 ) + Pe = 0.0d+00 + Pe1 = 0.0d+00 + else if ( EType < 3 ) then + QX = 0.5d+00 * ( Q1 + Q2 ) + M = Q2 - Q1 + L = S_V3norm3 ( M ) + M = M / L + Me = Qe - QX + D = S_V3norm3 ( Me ) + if ( EType == 1 ) then + TPMInteractionFC1 = TPMInteractionF ( Q, U, F1, F2, P1, P2, Pee, R1, R2, QX - D * M, QX, 1 ) + else + TPMInteractionFC1 = TPMInteractionF ( Q, U, F1, F2, P1, P2, Pee, R1, R2, QX, QX + D * M, 2 ) + end if + call TPMSegmentForces ( P1, P2, F1, F2, R1, R2, QX, M, L ) + Pe = ( Pee / D ) * Me + Pe1 = 0.0d+00 + QX = 0.5d+00 * Pe + P1 = P1 + QX + P2 = P2 + QX + else + CaseID = EndWeight1 ( W, ER1, ER2, EQe, Eqe1, R1, R2, Qe, Qe1 ) + if ( CaseID < 2 ) then + QX = 0.5d+00 * ( Q1 + Q2 ) + M = Q2 - Q1 + L = S_V3norm3 ( M ) + M = M / L + Me = Qe - QX + D = S_V3norm3 ( Me ) + if ( EType == 3 ) then + IntSigna = TPMInteractionF ( Qa, Ua, F1a, F2a, P1a, P2a, Peea, R1, R2, QX - D * M, QX, 1 ) + else + IntSigna = TPMInteractionF ( Qa, Ua, F1a, F2a, P1a, P2a, Peea, R1, R2, QX, QX + D * M, 2 ) + end if + call TPMSegmentForces ( P1a, P2a, F1a, F2a, R1, R2, QX, M, L ) + end if + + if ( CaseID > 0 ) then + IntSignb = TPMInteractionF ( Qb, Ub, F1b, F2b, P1b, P2b, Peeb, R1, R2, Q1, Q2, 0 ) + end if + + if ( CaseID == 0 ) then + TPMInteractionFC1 = IntSigna + Q = Qa + U = Ua + F1 = F1a + F2 = F2a + Pe = ( Peea / D ) * Me + Pe1 = 0.0d+00 + QX = 0.5d+00 * Pe + P1 = P1a + QX + P2 = P2a + QX + else if ( CaseID == 2 ) then + TPMInteractionFC1 = IntSignb + Q = Qb + U = Ub + F1 = F1b + F2 = F2b + P1 = P1b + P2 = P2b + Pe = 0.0d+00 + Pe1 = 0.0d+00 + else + TPMInteractionFC1 = 0 + if ( IntSigna > 0 .or. IntSignb > 0 ) TPMInteractionFC1 = 1 + W1 = 1.0d+00 - W + DU = Ub - Ua + Q = W * Qa + W1 * Qb + U = W * Ua + W1 * Ub + Pe = ( W * Peea / D ) * Me + QX = 0.5d+00 * Pe + F1 = W * F1a + W1 * F1b + DU * ER1 + F2 = W * F2a + W1 * F2b + DU * ER2 + P1 = W * P1a + W1 * P1b + QX + P2 = W * P2a + W1 * P2b + QX + Pe = Pe - DU * EQe + Pe1 = - DU * EQe1 + end if + end if + end function TPMInteractionFC1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMInteractionFW1 ( QQ, U, U1, U2, UU, F1, F2, F, Fe, G1, G2, R1, R2, N, NMAX, R, Re, EType ) + real(c_double), intent(out) :: U, U1, U2 + integer(c_int), intent(in) :: N, NMAX, EType + real(c_double), dimension(0:NMAX-1), intent(out) :: QQ, UU + real(c_double), dimension(0:2), intent(out) :: F1, F2, Fe + real(c_double), dimension(0:2,0:NMAX-1), intent(out) :: F, G1, G2 + real(c_double), dimension(0:2), intent(in) :: R1, R2, Re + real(c_double), dimension(0:2,0:NMAX-1), intent(in) :: R + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j + real(c_double) :: Q, WW, DD + !------------------------------------------------------------------------------------------- + Q1 = 0.0d+00 + Q2 = 0.0d+00 + WW = 0.0d+00 + Z1 = 0.0d+00 + Z2 = 0.0d+00 + TPMInteractionFW1 = 0 + E10 = 0.5d+00 * ( R2 - R1 ) + L10 = sqrt ( S_V3xx ( E10 ) + sqr ( TPMR1 ) ) + D10 = TPMR1 + TPMR2 + TPMC123 * TPBRcutoff + RSkin + E10 = E10 / L10 + RR = 0.5d+00 * ( R1 + R2 ) + do i = 0, N - 2 + call PairWeight1 ( W(i), E1(0:2,i), E2(0:2,i), EE1(0:2,i), EE2(0:2,i), R(0:2,i), R(0:2,i+1) ) + Q1 = Q1 + W(i) * R(0:2,i) + Q2 = Q2 + W(i) * R(0:2,i+1) + WW = WW + W(i) + Z1 = Z1 + E1(0:2,i) + Z2 = Z2 + E2(0:2,i) + end do + if ( WW .le. TPGeomPrec ) return + Q1 = Q1 / WW + Q2 = Q2 / WW + Z1 = Z1 / WW + Z2 = Z2 / WW + if ( EType == 1 ) then + Qe = R(0:2,0) + Qe1 = R(0:2,1) + else if ( EType == 2 ) then + Qe = R(0:2,N-1) + Qe1 = R(0:2,N-2) + else if ( EType == 3 ) then + Qe = Re + Qe1 = R(0:2,0) + else if ( EType == 4 ) then + Qe = Re + Qe1 = R(0:2,N-1) + else + Qe = 0.0d+00 + Qe1 = 0.0d+00 + end if + + TPMInteractionFW1 = TPMInteractionFC1 ( Q, U, F1, F2, S1, S2, Pe, Pe1, R1, R2, Q1, Q2, Qe, Qe1, EType ) + if ( TPMInteractionFW1 == 0 ) return + + W(0:N-2) = W(0:N-2) / WW + E1(0:2,0:N-2) = E1(0:2,0:N-2) / WW + E2(0:2,0:N-2) = E2(0:2,0:N-2) / WW + EE1(0:2,0:N-2) = EE1(0:2,0:N-2) / WW + EE2(0:2,0:N-2) = EE2(0:2,0:N-2) / WW + G1(0:2,0:N-1) = 0.0d+00 + G2(0:2,0:N-1) = 0.0d+00 + U1 = 0.25d+00 * U + U2 = U1 + UU = 0.0d+00 + do i = 0, N - 2 + QQ(i) = W(i) * Q + DD = W(i) * U1 + UU(i) = UU(i) + DD + UU(i+1) = UU(i+1) + DD + end do + do i = 0, N - 2 + C(i) = S_V3xV3 ( S1, R(0:2,i) ) + S_V3xV3 ( S2, R(0:2,i+1) ) + F1 = F1 + C(i) * ( E1(0:2,i) - W(i) * Z1 ) + F2 = F2 + C(i) * ( E2(0:2,i) - W(i) * Z2 ) + end do + F(0:2,0) = W(0) * S1 + do j = 0, N - 2 + if ( j == 0 ) then + DR = EE1(0:2,0) * ( 1.0d+00 - W(0) ) + else + DR = - W(j) * EE1(0:2,0) + end if + F(0:2,0) = F(0:2,0) + C(j) * DR + end do + do i = 1, N - 2 + G1(0:2,i) = W(i-1) * S2 + G2(0:2,i) = W(i) * S1 + do j = 0, N - 2 + if ( j == i ) then + G1(0:2,i) = G1(0:2,i) - C(j) * W(j) * EE2(0:2,i-1) + G2(0:2,i) = G2(0:2,i) + C(j) * ( EE1(0:2,j) - W(j) * EE1(0:2,i) ) + else if ( j == i - 1 ) then + G1(0:2,i) = G1(0:2,i) + C(j) * ( EE2(0:2,j) - W(j) * EE2(0:2,i-1) ) + G2(0:2,i) = G2(0:2,i) - C(j) * W(j) * EE1(0:2,i) + else + G1(0:2,i) = G1(0:2,i) - C(j) * W(j) * EE2(0:2,i-1) + G2(0:2,i) = G2(0:2,i) - C(j) * W(j) * EE1(0:2,i) + end if + end do + F(0:2,i) = G1(0:2,i) + G2(0:2,i) + end do + F(0:2,N-1) = W(N-2) * S2 + do j = 0, N - 2 + if ( j == N - 2 ) then + DR = EE2(0:2,N-2) * ( 1.0d+00 - W(N-2) ) + else + DR = - W(j) * EE2(0:2,N-2) + end if + F(0:2,N-1) = F(0:2,N-1) + C(j) * DR + end do + Fe = 0.0d+00 + if ( EType == 1 ) then + F(0:2,0) = F(0:2,0) - Pe + else if ( EType == 2 ) then + F(0:2,N-1) = F(0:2,N-1) - Pe + else if ( EType == 3 ) then + F(0:2,0) = F(0:2,0) - Pe1 + Fe = - Pe + else if ( EType == 4 ) then + F(0:2,N-1) = F(0:2,N-1) - Pe1 + Fe = - Pe + end if + G1(0:2,N-1) = F(0:2,N-1) + G2(0:2,0) = F(0:2,0) + end function TPMInteractionFW1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TPMM1 !********************************************************************************** diff --git a/lib/mesont/TubePotBase.f90 b/lib/mesont/TubePotBase.f90 new file mode 100644 index 0000000000..6330d7ffb0 --- /dev/null +++ b/lib/mesont/TubePotBase.f90 @@ -0,0 +1,306 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module TubePotBase !******************************************************************************** +! +! Non-bonded pair interaction potential and transfer functions for atoms composing nanotubes. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!--------------------------------------------------------------------------------------------------- +! +! This module contains basic parameters for all modules involved into calculations of tubular +! potentials. +! +! It includes definitions of +! -- TPBU, Lennard-Jones (12-6) potential +! -- TPBQ, Transfer function +! +! All default values are adjusted for non-bonded carbon-carbon interaction in carbon nanotubes. +! +!*************************************************************************************************** + +use TPMLib +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + + ! Types of the potential with respect to the breathing mode + integer(c_int), parameter :: TP_POT_MONO_R = 0 + integer(c_int), parameter :: TP_POT_POLY_R = 1 + + ! Maximal number of elements in corresponding tables + integer(c_int), parameter :: TPBNMAX = 2001 + + ! Numerical constants + real(c_double), parameter :: TPbConstD = 5.196152422706632d+00 ! = 3.0**1.5 + + ! Mass of C atom + real(c_double), parameter :: TPBMc = 12.0107d+00 ! (Da) + + ! Parameters of the Van der Waals interaction between carbon atoms in graphene sheets, see + ! Stuart S.J., Tutein A.B., Harrison J.A., J. Chem. Phys. 112(14), 2000 + real(c_double), parameter :: TPBEcc = 0.00284d+00 ! (eV) + real(c_double), parameter :: TPBScc = 3.4d+00 ! (A) + + ! Lattice parameter and surface number density of atoms for a graphene sheet, see + ! Dresselhaus et al, Carbon 33(7), 1995 + real(c_double), parameter :: TPBAcc = 1.421d+00 ! (A) + real(c_double), parameter :: TPBDcc = 4.0d+00 / ( TPBConstD * TPBAcc * TPBAcc ) ! (1/A^2) + + ! Specific heat of carbon nanotubes + real(c_double), parameter :: TPBSHcc = 600.0d+00 / K_MDCU ! (eV/(Da*K)) + + ! Cutoff distances for the interactomic potential and transfer function. + ! Changes in these parameters can result in necessity to change some numerical parameters too. + real(c_double), parameter :: TPBRmincc = 0.001d+00 * TPBScc ! (A) + real(c_double), parameter :: TPBRcutoffcc = 3.0d+00 * TPBScc ! (A) + real(c_double), parameter :: TPBRcutoff1cc = 2.16d+00 * TPBScc ! (A) + + ! Parameters of the transfer function for non-bonded interaction between carbon atoms + real(c_double), parameter :: TPBQScc = 7.0d+00 ! (A) + real(c_double), parameter :: TPBQRcutoff1cc = 8.0d+00 ! (A) + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + ! Set to .true. to generate diagnostic and warning messages + logical :: TPErrCheck = .true. + character*512 :: TPErrMsg = '' + + real(c_double) :: TPGeomPrec = 1.0d-06 ! Geometric precision, see TPInt + integer(c_int) :: TPPotType = TP_POT_MONO_R ! Type of the potential with respect to the breathing mode + + ! Parameters of the interatomic potential and atoms distribution at the surface + ! of the tube + + real(c_double) :: TPBM = TPBMc ! Mass of an atom (Da) + real(c_double) :: TPBE = TPBEcc ! Depth of the energy well in (12-6) LJ interatomic potential (eV) + real(c_double) :: TPBS = TPBScc ! Sigma parameter of (12-6) LJ interatomic potential (A) + real(c_double) :: TPBD = TPBDcc ! Numerical density of atoms at the tube surface (1/A^2) + real(c_double) :: TPBSH = TPBSHcc ! Specific heat (eV/(Da*K)) + + real(c_double) :: TPBRmin = TPBRmincc ! (A) + real(c_double) :: TPBRcutoff = TPBRcutoffcc ! (A) + real(c_double) :: TPBRcutoff1 = TPBRcutoff1cc ! (A) + + ! Parameters of the transfer function + + real(c_double) :: TPBQS = TPBQScc ! Sigma parameter of the transfer function (A) + real(c_double) :: TPBQRcutoff1 = TPBQRcutoff1cc! (A) + + ! Auxiliary variables + + real(c_double) :: TPBE4, TPBE24, TPBDRcutoff, TPBQDRcutoff + real(c_double) :: TPBQR0 ! Constant-value distance for the transfer function (A) + + ! Table of inter-particle potential, force, and transfer function + + integer(c_int) :: TPBN = TPBNMAX + real(c_double) :: TPBDR + real(c_double), dimension(0:TPBNMAX-1) :: TPBQ + real(c_double), dimension(0:TPBNMAX-1) :: TPBU, TPBdUdR + +contains !****************************************************************************************** + + integer(c_int) function TPBsizeof () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + TPBsizeof = 8 * ( size ( TPBQ ) + size ( TPBU ) + size ( TPBdUdR ) ) + end function TPBsizeof !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Interpolation +!--------------------------------------------------------------------------------------------------- + + real(c_double) function TPBQInt0 ( R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: R + !------------------------------------------------------------------------------------------- + real(c_double) :: Z, RR + integer(c_int) :: i + !------------------------------------------------------------------------------------------- + if ( R < TPBRmin ) then + !call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10,a,e20.10)' ) ': R < Rmin: R=', R, ', Rmin=', TPBRmin + !call Error ( 'TPBQInt0', TPErrMsg ) + elseif ( R > TPBRcutoff ) then + TPBQInt0 = 0.0d+00 + return + endif + RR = ( R - TPBRmin ) / TPBDR + i = int ( RR ) + RR = RR - i + Z = 1.0d+00 - RR + TPBQInt0 = TPBQ(i) * Z + TPBQ(i+1) * RR + end function TPBQInt0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function TPBUInt0 ( R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: R + !------------------------------------------------------------------------------------------- + real(c_double) :: Z, RR + integer(c_int) :: i + !------------------------------------------------------------------------------------------- + if ( R < TPBRmin ) then + !call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10,a,e20.10)' ) ': R < Rmin: R=', R, ', Rmin=', TPBRmin + !call Error ( 'TPBUInt0', TPErrMsg ) + elseif ( R > TPBRcutoff ) then + TPBUInt0 = 0.0d+00 + return + endif + RR = ( R - TPBRmin ) / TPBDR + i = int ( RR ) + RR = RR - i + Z = 1.0d+00 - RR + TPBUInt0 = TPBU(i) * Z + TPBU(i+1) * RR + end function TPBUInt0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPBUInt1 ( U, dUdR, R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: U, dUdR + real(c_double), intent(in) :: R + !------------------------------------------------------------------------------------------- + real(c_double) :: Z, RR + integer(c_int) :: i + !------------------------------------------------------------------------------------------- + if ( R < TPBRmin ) then + !call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10,a,e20.10)' ) ': R < Rmin: R=', R, ', Rmin=', TPBRmin + !call Error ( 'TPBUInt1', TPErrMsg ) + elseif ( R > TPBRcutoff ) then + TPBU = 0.0d+00 + TPBdUdR = 0.0d+00 + return + endif + RR = ( R - TPBRmin ) / TPBDR + i = int ( RR ) + RR = RR - i + Z = 1.0d+00 - RR + U = TPBU(i) * Z + TPBU(i+1) * RR + dUdR = TPBdUdR(i) * Z + TPBdUdR(i+1) * RR + end subroutine TPBUInt1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Calculation +!--------------------------------------------------------------------------------------------------- + + real(c_double) function TPBQCalc0 ( R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: R + !------------------------------------------------------------------------------------------- + real(c_double) :: Z, t, S + !------------------------------------------------------------------------------------------- + if ( R > TPBRcutoff ) then + TPBQCalc0 = 0.0d+00 + else if ( R < TPBQR0 ) then + TPBQCalc0 = 1.0d+00 + else + Z = TPBQS / R + Z = Z * Z * Z + Z = Z * Z + TPBQCalc0 = 4.0d+00 * ( 1.0d+00 - Z ) * Z + if ( R > TPBQRcutoff1 ) then + t = ( R - TPBQRcutoff1 ) / TPBQDRcutoff + S = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + TPBQCalc0 = TPBQCalc0 * S + endif + endif + end function TPBQCalc0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function TPBUCalc0 ( R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: R + !------------------------------------------------------------------------------------------- + real(c_double) :: Z, t, S + !------------------------------------------------------------------------------------------- + if ( R > TPBRcutoff ) then + TPBUCalc0 = 0.0d+00 + else + Z = TPBS / R + Z = Z * Z * Z + Z = Z * Z + TPBUCalc0 = TPBE4 * ( Z - 1.0d+00 ) * Z + if ( R > TPBRcutoff1 ) then + t = ( R - TPBRcutoff1 ) / TPBDRcutoff + S = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + TPBUCalc0 = TPBUCalc0 * S + endif + endif + end function TPBUCalc0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPBUCalc1 ( U, dUdR, R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: U, dUdR + real(c_double), intent(in) :: R + real(c_double) :: Z, t, S, dSdR + !------------------------------------------------------------------------------------------- + if ( R > TPBRcutoff ) then + U = 0.0d+00 + dUdR = 0.0d+00 + else + Z = TPBS / R + Z = Z * Z * Z + Z = Z * Z + U = TPBE4 * ( Z - 1.0d+00 ) * Z + dUdR = TPBE24 * ( 2.0d+00 * Z - 1.0d+00 ) * Z / R + if ( R > TPBRcutoff1 ) then + t = ( R - TPBRcutoff1 ) / TPBDRcutoff + S = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + dSdR = 6.0d+00 * t * ( t - 1.0d+00 ) / TPBDRcutoff + dUdR = dUdR * S + U * dSdR + U = U * S + endif + endif + end subroutine TPBUCalc1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPBSegmentForces ( F1, F2, F, M, Laxis, L ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), dimension(0:2), intent(out) :: F1, F2 + real(c_double), dimension(0:2), intent(in) :: F, M, Laxis + real(c_double), intent(in) :: L + !------------------------------------------------------------------------------------------- + real(c_double), dimension(0:2) :: FF, MM, FFF + !------------------------------------------------------------------------------------------- + FF = 0.5d+00 * F + MM = M / L + call V3_V3xxV3 ( FFF, MM, Laxis ) + F1 = FF - FFF + F2 = FF + FFF + end subroutine TPBSegmentForces !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Initialization +!--------------------------------------------------------------------------------------------------- + + subroutine TPBInit () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double) :: R + integer(c_int) :: i + !------------------------------------------------------------------------------------------- + TPBE4 = 4.0d+00 * TPBE + TPBE24 = - 24.0d+00 * TPBE + TPBDRcutoff = TPBRcutoff - TPBRcutoff1 + TPBQDRcutoff = TPBRcutoff - TPBQRcutoff1 + TPBQR0 = TPBQS * 2.0d+00 ** ( 1.0d+00 / 6.0d+00 ) + TPBDR = ( TPBRcutoff - TPBRmin ) / ( TPBN - 1 ) + R = TPBRmin + do i = 0, TPBN - 1 + TPBQ(i) = TPBQCalc0 ( R ) + call TPBUCalc1 ( TPBU(i), TPBdUdR(i), R ) + R = R + TPBDR + enddo + end subroutine TPBInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TubePotBase !**************************************************************************** diff --git a/lib/mesont/TubePotMono.f90 b/lib/mesont/TubePotMono.f90 new file mode 100644 index 0000000000..c97131ab11 --- /dev/null +++ b/lib/mesont/TubePotMono.f90 @@ -0,0 +1,1698 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module TubePotMono !******************************************************************************** +! +! Approximate tubular potentials and transfer functions for mono-radius tubes. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 13.00, 2020 +! +!--------------------------------------------------------------------------------------------------- +! +! Four potentials and transfer functions are calculated in this module: +! +! 1. SSTP (segment - semi-infinite tube parallel): Linear density of the potential along +! the segment axis which is produced by a parallel semi-infinite tube. 2D tables for this potential +! are generated at initialization or can be loaded from a file. +! +! 2. STP (segment - tube parallel): Linear density of the potential along the segment axis +! which is produced by a parallel infinite tubes. This is only a particular case of the SSTP potential, +! but it is considered separately for computational efficiency. 1D tables of this potential are taken +! from 2D tables of SSTP potential. +! +! 3. SST (segment - semi-infinite tube): Potential for a segment produced by an arbitrary- +! oriented semi-infinite tube. This potential can not be kept in 2D tables, therefore, all +! data are calculated 'on fly' with the help of SSTP potential and numerical integration along the +! segment axis +! +! 4. ST (segment - tube): Potential for a segment produced by an arbitrary-oriented +! infinitely long tube. 2D tables for this potential are generated at initialization or can be +! loaded from a file. +! +!*************************************************************************************************** + +use TPMLib +use TPMGeom +use TubePotBase +use TubePotTrue +use LinFun2 +use Spline2 +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + + integer(c_int), parameter :: TPMNZMAX = 129 + integer(c_int), parameter :: TPMNEMAX = 128 + + integer(c_int), parameter :: TPMNHMAX = 1001 + integer(c_int), parameter :: TPMNXMAX = 1001 + integer(c_int), parameter :: TPMNMAX = 1001 + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + integer(c_int) :: TPMStartMode = 1 + character*512 :: TPMFile = 'MESONT-TABTP.xrs' + integer(c_int) :: TPMUnitID ! Unit for the tabulated potential file + + integer(c_int) :: TPMNZ = TPMNZMAX + integer(c_int) :: TPMNZ1 = TPMNZMAX - 1 + integer(c_int) :: TPMNE = TPMNEMAX + integer(c_int) :: TPMNE1 = TPMNEMAX - 1 + + integer(c_int) :: TPMNH = TPMNHMAX + integer(c_int) :: TPMNH1 = TPMNHMAX - 1 + integer(c_int) :: TPMNX = TPMNXMAX + integer(c_int) :: TPMNX1 = TPMNXMAX - 1 + + integer :: TPMChiIndM ! Chirality index M + integer :: TPMChiIndN ! Chirality index N + real(c_double) :: TPMR1 + real(c_double) :: TPMR2 + + real(c_double) :: TPMHmax + real(c_double) :: TPMDH + + ! Parameters of empirical correction functions + + integer(c_int) :: TPMAN = 20 + real(c_double) :: TPMAHmin + real(c_double) :: TPMAHmax + real(c_double) :: TPMADH + real(c_double), dimension(0:TPMNHMAX-1) :: TPMAH, TPMAF, TPMAFxx + + ! Fitting parameters that depend on the SWCNT chirality + + real(c_double) :: TPMCaA = 0.22d+00 ! 0.22 for (10,10) CNTs + real(c_double) :: TPMCeA = 0.35d+00 ! 0.35 for (10,10) CNTs + real(c_double) :: TPMAHmin0 = 10.0d+00 ! 10.0 A for (10,10) CNTs + + ! Parameters of SSTP integrator + + real(c_double) :: TPMDE + real(c_double), dimension(0:TPMNEMAX-1) :: TPMCE, TPMSE + + ! Additional parameters for SSTP potential + + real(c_double) :: TPMSSTPDelta = 0.25d+00 + integer(c_int) :: TPMSSTPNH + integer(c_int) :: TPMSSTPNX + + real(c_double) :: TPMSSTPX1 + real(c_double) :: TPMSSTPXmax + real(c_double) :: TPMSSTPDX + + real(c_double), dimension(0:TPMNHMAX-1,0:TPMNXMAX-1) :: TPMSSTPG + real(c_double), dimension(0:TPMNHMAX-1,0:TPMNXMAX-1) :: TPMSSTPF, TPMSSTPFxx, TPMSSTPFyy, TPMSSTPFxxyy + real(c_double), dimension(0:TPMNHMAX-1) :: TPMSSTPH + real(c_double), dimension(0:TPMNXMAX-1) :: TPMSSTPX + + ! Additional parameters for STP potential + + ! In calculations of this potential, some parameters of SSTP potential are also used. + ! In particular, STP potential has no its own integrator. All data comes from SSTP integrator. + ! It does not result in any computational inefficiency unless the STP potential is used without SSTP one. + + integer(c_int) :: TPMNN = 10 + real(c_double), dimension(0:TPMNHMAX-1) :: TPMSTPG + real(c_double), dimension(0:TPMNHMAX-1) :: TPMSTPF, TPMSTPFxx + + ! Parameters for ST potential + + ! Minimum gap dh for ST-potential + real(c_double) :: TPMSTDelta = 1.0d+00 + ! Number of subdivisions for every grid step in ST-integrator + integer(c_int) :: TPMSTNXS = 10 + real(c_double) :: TPMSTXmax + real(c_double) :: TPMSTH1 + real(c_double) :: TPMSTH2 + real(c_double) :: TPMSTDH12 + + real(c_double), dimension(0:TPMNHMAX-1,0:TPMNXMAX-1) :: TPMSTG + real(c_double), dimension(0:TPMNHMAX-1,0:TPMNXMAX-1) :: TPMSTF, TPMSTFxx, TPMSTFyy, TPMSTFxxyy + real(c_double), dimension(0:TPMNHMAX-1) :: TPMSTH + real(c_double), dimension(0:TPMNXMAX-1) :: TPMSTX + + ! Switching parameters + + ! Height switch (at H=0 in SST-potential) + integer(c_int) :: TPMHSwitch = 0 ! 1, use h-switch; 0, do not use the switch + real(c_double) :: TPMHS = 3.0d+00 ! Switch height, Angstrom + + ! Angle switch + integer(c_int) :: TPMASwitch = 0 ! 1, use a-switch; 0, do not use the switch + real(c_double) :: TPMAS = 3.0d+00 ! Switch angle, degree + real(c_double) :: TPMASMin + real(c_double) :: TPMASMax + real(c_double) :: TPMASDelta + + ! These variables are used to print error message if intertube force filed fails + integer(c_int) :: Err_CNT1 = 0, Err_CNT1_Node = 0, Err_CNT2 = 0, & + Err_CNT2_Node1 = 0, Err_CNT2_Node2 = 0, Err_EType = 0 + +contains !****************************************************************************************** + + integer(c_int) function TPMsizeof () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + TPMsizeof = 8 * ( size ( TPMAH ) + size ( TPMAF ) + size ( TPMAFxx ) & + + size ( TPMCE ) + size ( TPMSE ) + size ( TPMSSTPG ) + size ( TPMSSTPF ) & + + size ( TPMSSTPFxx ) + size ( TPMSSTPFyy ) + size ( TPMSSTPFxxyy ) & + + size ( TPMSSTPH ) + size ( TPMSSTPX ) + size ( TPMSTPG ) + size ( TPMSTPF ) & + + size ( TPMSTPFxx ) + size ( TPMSTG ) + size ( TPMSTF ) + size ( TPMSTFxx ) & + + size ( TPMSTFyy ) + size ( TPMSTFxxyy ) + size ( TPMSTH ) + size ( TPMSTX ) ) + end function TPMsizeof !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Printing error message if intertube force field fails +!--------------------------------------------------------------------------------------------------- + + subroutine PrintTPErrMsg () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !write ( TPErrMsg, fmt = '(a,i8,a,i8,a,i8,a,i8,a,i8,a,i1)' ) 'CNT ', Err_CNT1, ' [', & + ! Err_CNT1_Node,'] with CNT ', Err_CNT2, ' [', Err_CNT2_Node1, ', ', Err_CNT2_Node2, '] E=', Err_EType + !call PrintStdLogMsg ( TPErrMsg ) + end subroutine PrintTPErrMsg !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! SSTP: Linear potential density for the tube interacting with parallel semi-infinite tube +!--------------------------------------------------------------------------------------------------- + + subroutine TPMSSTPIntegrator ( Q, U, H, D ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function calculates the transfer function Q and potential U between an infinitely long + ! tube and a cross-section of another parallel tube for given height H and displacement D. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U + real(c_double), intent(in) :: H, D + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j, k + real(c_double) :: C, Zmin, Zmax, DZ, R1X, R1Y, R2X, R2Y, R2Z, R, Rcutoff2 + !------------------------------------------------------------------------------------------- + Q = 0.0d+00 + U = 0.0d+00 + Zmin = D - TPBRcutoff + Zmax = D + TPBRcutoff + Rcutoff2 = TPBRcutoff * TPBRcutoff + if ( Zmin < 0.0d+00 ) Zmin = 0.0d+00 + DZ = ( Zmax - Zmin ) / TPMNZ1 + do i = 0, TPMNE1 ! Integration over the section of the first tube + R1X = TPMR1 * TPMCE(i) + R1Y = TPMR1 * TPMSE(i) + do j = 0, TPMNE1 ! !Integration over the section of the second tube + R2X = TPMR1 * TPMCE(j) + H + R2Y = TPMR1 * TPMSE(j) + R2Z = Zmin - D + do k = 0, TPMNZ1 ! Integration over the length of the second tube + R = sqr ( R2X - R1X ) + sqr ( R2Y - R1Y ) + sqr ( R2Z ) + if ( R < Rcutoff2 ) then + R = dsqrt ( R ) + if ( k == 0 .or. k == TPMNZ1 ) then + Q = Q + 0.5d+00 * TPBQCalc0 ( R ) + U = U + 0.5d+00 * TPBUCalc0 ( R ) + else + Q = Q + TPBQCalc0 ( R ) + U = U + TPBUCalc0 ( R ) + end if + end if + R2Z = R2Z + DZ + end do + end do + end do + C = sqr ( TPMDE ) * TPMR1 * TPMR2 * DZ + Q = Q * C + U = U * sqr ( TPBD ) * C + end subroutine TPMSSTPIntegrator !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSSTPInt0 ( Q, U, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q and potential U for the SSTP potential + ! calculated by interpolation in the table without switch. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U + real(c_double), intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j + real(c_double) :: XX + !------------------------------------------------------------------------------------------- + i = 1 + int ( H / TPMDH ) + j = 1 + int ( ( X + TPMSSTPXMax ) / TPMSSTPDX ) + if ( ( i < TPMSSTPNH ) .and. ( j > TPMSSTPNX ) ) then + !call PrintTPErrMsg () + !!call PrintStdLogMsg (TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10,a,e20.10)' ) 'Tubes intersect each other: H=', H, ', X=', X + !call Error ( 'TPMSSTPInt0', TPErrMsg ) + end if + if ( i > TPMNH1 ) then + Q = 0.0d+00 + U = 0.0d+00 + TPMSSTPInt0 = 0 + return + end if + if ( X .le. - TPMSSTPXmax ) then + j = 1 + XX = - TPMSSTPXmax + else if ( X .ge. TPMSSTPXmax ) then + j = TPMNX1 + XX = TPMSSTPXmax + else + XX = X + end if + Q = CalcLinFun2_0 ( i, j, H, XX, TPMNH, TPMNX, TPMSSTPH, TPMSSTPX, TPMSSTPG ) + U = CalcSpline2_0 ( i, j, H, XX, TPMNH, TPMNX, TPMSSTPH, TPMSSTPX, TPMSSTPF, TPMSSTPFxx, TPMSSTPFyy, TPMSSTPFxxyy ) + TPMSSTPInt0 = 1 + end function TPMSSTPInt0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSSTPInt0S ( Q, U, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q and potential U for the SSTP potential + ! calculated by interpolation in the table and switch to the case of zero H. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U + real(c_double), intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer(c_int) :: IntSign + real(c_double) :: t, W, Qa, Ua + !------------------------------------------------------------------------------------------- + if ( TPMHSwitch == 0 ) then + TPMSSTPInt0S = TPMSSTPInt0 ( Q, U, H, X ) + else + if ( H > TPMHS ) then + TPMSSTPInt0S = TPMSSTPInt0 ( Q, U, H, X ) + else + t = H / TPMHS + W = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + TPMSSTPInt0S = TPMSSTPInt0 ( Q, U, H, X ) + IntSign = TPMSSTPInt0 ( Qa, Ua, 0.0d+00, X ) + Q = W * Qa + ( 1.0d+00 - W ) * Q + U = W * Ua + ( 1.0d+00 - W ) * U + end if + end if + end function TPMSSTPInt0S !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSSTPInt1 ( Q, U, Uh, Ux, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q, potential U, and derivatives Uh=dU/dH and + ! Ux=dU/dX for the SSTP potential calculated by interpolation in the table without switch + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U, Uh, Ux + real(c_double), intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j + real(c_double) :: XX + !------------------------------------------------------------------------------------------- + i = 1 + int ( H / TPMDH ) + j = 1 + int ( ( X + TPMSSTPXMax ) / TPMSSTPDX ) + if ( ( i < TPMSSTPNH ) .and. ( j > TPMSSTPNX ) ) then + !call PrintTPErrMsg () + !!call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10,a,e20.10)' ) 'Tubes intersect each other: H=', H, ', X=', X + !call Error ( 'TPMSSTPInt1', TPErrMsg ) + end if + if ( i > TPMNH1 ) then + Q = 0.0d+00 + U = 0.0d+00 + Uh = 0.0d+00 + Ux = 0.0d+00 + TPMSSTPInt1 = 0 + return + end if + if ( X .le. - TPMSSTPXmax ) then + j = 1 + XX = - TPMSSTPXmax + else if ( X .ge. TPMSSTPXmax ) then + j = TPMNX1 + XX = TPMSSTPXmax + else + XX = X + end if + Q = CalcLinFun2_0 ( i, j, H, XX, TPMNH, TPMNX, TPMSSTPH, TPMSSTPX, TPMSSTPG ) + call CalcSpline2_1 ( U, Uh, Ux, i, j, H, XX, TPMNH, TPMNX, TPMSSTPH, TPMSSTPX, TPMSSTPF, & + TPMSSTPFxx, TPMSSTPFyy, TPMSSTPFxxyy ) + TPMSSTPInt1 = 1 + end function TPMSSTPInt1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSSTPInt1S ( Q, U, Uh, Ux, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q, potential U, and derivatives Uh=dU/dH and + ! Ux=dU/dX for the SSTP potential calculated by interpolation in the table and switch to + ! the case of zero H. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U, Uh, Ux + real(c_double), intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer(c_int) :: IntSign + real(c_double) :: t, W, W1, dWdH, Qa, Ua, Uha, Uxa + !------------------------------------------------------------------------------------------- + if ( TPMHSwitch == 0 ) then + TPMSSTPInt1S = TPMSSTPInt1 ( Q, U, Uh, Ux, H, X ) + else + if ( H > TPMHS ) then + TPMSSTPInt1S = TPMSSTPInt1 ( Q, U, Uh, Ux, H, X ) + else + t = H / TPMHS + W = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + dWdH = 6.0d+00 * t * ( t - 1.0d+00 ) / TPMHS + TPMSSTPInt1S = TPMSSTPInt1 ( Q, U, Uh, Ux, H, X ) + IntSign = TPMSSTPInt1 ( Qa, Ua, Uha, Uxa, 0.0d+00, X ) + W1 = 1.0d+00 - W + Q = W * Qa + W1 * Q + U = W * Ua + W1 * U + Uh = W1 * Uh + ( Ua - U ) * dWdH + Ux = W * Uxa + W1 * Ux + end if + end if + end function TPMSSTPInt1S !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSSTPWrite () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function writes the table of the SSTP potential to a disk file. + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j + !------------------------------------------------------------------------------------------- + write ( unit = TPMUnitID, fmt = '(4i8)' ) TPMChiIndM, TPMChiIndN, TPMNH1, TPMNX1 + do i = 0, TPMNH1 + do j = 0, TPMNX1 + if ( ( i .ge. TPMSSTPNH ) .or. ( j .le. TPMSSTPNX ) ) & + write ( unit = TPMUnitID, fmt = '(2e26.17)' ) TPMSSTPG(i,j), TPMSSTPF(i,j) + end do + end do + end subroutine TPMSSTPWrite !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSSTPRead () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function reads the table of the SSTP potential from a disk file. + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j + integer(c_int) :: iTPMChiIndM, iTPMChiIndN, iTPMNH1, iTPMNX1 + !------------------------------------------------------------------------------------------- + read ( unit = TPMUnitID, fmt = '(4i8)' ) iTPMChiIndM, iTPMChiIndN, iTPMNH1, iTPMNX1 + if ( iTPMChiIndM .NE. TPMChiIndM .OR. iTPMChiIndN .NE. TPMChiIndN ) then + print *, 'ERROR in [TPMSSTPRead]: iTPMChiIndM .NE. TPMChiIndM .OR. iTPMChiIndN .NE. TPMChiIndN' + stop + end if + if ( iTPMNH1 .NE. TPMNH1 .OR. iTPMNX1 .NE. TPMNX1 ) then + print *, 'ERROR in [TPMSSTPRead]: iTPMNH1 .NE. TPMNH1 .OR. iTPMNX1 .NE. TPMNX1' + stop + end if + do i = 0, TPMNH1 + do j = 0, TPMNX1 + if ( ( i .ge. TPMSSTPNH ) .or. ( j .le. TPMSSTPNX ) ) & + read ( unit = TPMUnitID, fmt = '(2e26.17)' ) TPMSSTPG(i,j), TPMSSTPF(i,j) + end do + end do + end subroutine TPMSSTPRead !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSSTPInit () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function calculates the table of the SSTP potential. + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j + real(c_double) :: E + character(c_char) :: Msg + real(c_double), dimension(0:TPMNMAX-1) :: FF, DD, MM, K0, K1, K2 + !------------------------------------------------------------------------------------------- + TPMDE = M_2PI / TPMNE + E = 0.0d+00 + do i = 0, TPMNE1 + TPMCE(i) = cos ( E ) + TPMSE(i) = sin ( E ) + E = E + TPMDE + end do + do i = 0, TPMNH1 + TPMSSTPH(i) = TPMDH * i + end do + TPMSSTPX1 = - 2.0d+00 * TPMSSTPDelta + TPMSSTPXmax = TPBRcutoff + TPMSSTPDelta + TPMSSTPDX = 2.0 * TPMSSTPXmax / TPMNX1 + do j = 0, TPMNX1 + TPMSSTPX(j) = - TPMSSTPXmax + TPMSSTPDX * j + end do + TPMSSTPNH = 1 + int ( ( TPMR1 + TPMR2 + TPMSSTPDelta ) / TPMDH ) + TPMSSTPNX = int ( ( TPMSSTPXMax + TPMSSTPX1 ) / TPMSSTPDX ) - 1 + if ( TPMStartMode == 0 ) then + do i = 0, TPMNH1 + do j = 0, TPMNX1 + if ( ( i .ge. TPMSSTPNH ) .or. ( j .le. TPMSSTPNX ) ) then + call TPMSSTPIntegrator ( TPMSSTPG(i,j), TPMSSTPF(i,j), TPMSSTPH(i), TPMSSTPX(j) ) + print '(2i5,a,e20.10,a,e20.10,a,e20.10,a,e20.10)', i, j, ' H=', TPMSSTPH(i), & + ', X=', TPMSSTPX(j), ', Q=', TPMSSTPG(i,j), ', U=', TPMSSTPF(i,j) + end if + end do + end do + call TPMSSTPWrite () + else + call TPMSSTPRead () + end if + call CreateSpline2Ext ( 3, 3, 3, 3, TPMNH, TPMSSTPNH, TPMNX, TPMSSTPNX, TPMNMAX, TPMSSTPH, TPMSSTPX, & + TPMSSTPF, TPMSSTPFxx, TPMSSTPFyy, TPMSSTPFxxyy, FF, MM, DD, K0, K1, K2 ) + end subroutine TPMSSTPInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! STP potential for an infinite tube interacting with a parallel segment. No actual initialization +! is necessary for this potential, since the data are taken from the table for the SSTP potential. +!--------------------------------------------------------------------------------------------------- + + integer(c_int) function TPMSTPInt0 ( Q, U, H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q and potential U for the STP potential + ! calculated by interpolation in the table. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U + real(c_double), intent(in) :: H + !------------------------------------------------------------------------------------------- + integer(c_int) :: i + !------------------------------------------------------------------------------------------- + i = 1 + int ( H / TPMDH ) + if ( i < TPMSSTPNH ) then + !call PrintTPErrMsg () + !!call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10)' ) 'Tubes intersect each other: H=', H + !call Error ( 'TPMSTPInt0', TPErrMsg ) + end if + if ( H > TPMHmax ) then + Q = 0.0d+00 + U = 0.0d+00 + TPMSTPInt0 = 0 + return + end if + if ( i == TPMNH ) i = TPMNH - 1 + Q = CalcLinFun1_0 ( i, H, TPMNH, TPMSSTPH, TPMSTPG ) + U = CalcSpline1_0 ( i, H, TPMNH, TPMSSTPH, TPMSTPF, TPMSTPFxx ) + TPMSTPInt0 = 1 + end function TPMSTPInt0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSTPInt1 ( Q, U, dUdH, H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q, potential U, and derivative dUdH for + ! the STP potential calculated by interpolation in the table. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U, dUdH + real(c_double), intent(in) :: H + integer(c_int) :: i + !------------------------------------------------------------------------------------------- + i = 1 + int ( H / TPMDH ) + if ( i < TPMSSTPNH ) then + !call PrintTPErrMsg () + !!call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10)' ) 'Tubes intersect each other: H=', H + !call Error ( 'TPMSTPInt0', TPErrMsg ) + end if + if ( H > TPMHmax ) then + Q = 0.0d+00 + U = 0.0d+00 + dUdH = 0.0d+00 + TPMSTPInt1 = 0 + return + end if + Q = CalcLinFun1_0 ( i, H, TPMNH, TPMSSTPH, TPMSTPG ) + call CalcSpline1_1 ( U, dUdH, i, H, TPMNH, TPMSSTPH, TPMSTPF, TPMSTPFxx ) + TPMSTPInt1 = 1 + end function TPMSTPInt1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSTPInit () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function initializes the table of the STP potential + !------------------------------------------------------------------------------------------- + TPMSTPG(0:TPMNH1) = TPMSSTPG(0:TPMNH1,TPMNX1) + TPMSTPF(0:TPMNH1) = TPMSSTPF(0:TPMNH1,TPMNX1) + TPMSTPFxx(0:TPMNH1) = TPMSSTPFxx(0:TPMNH1,TPMNX1) + end subroutine TPMSTPInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Fitting functions for the SST and ST potentials. +! This correction functions are chosen empirically to improve accuracy of the SST and ST potentials. +!--------------------------------------------------------------------------------------------------- + + subroutine TPMAInit ( X1_1, X1_2, X2_1, X2_2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: X1_1, X1_2, X2_1, X2_2 + !------------------------------------------------------------------------------------------- + real(c_double), dimension(0:2) :: R1_1, R1_2, R2_1, R2_2 + real(c_double), dimension(0:2) :: Fa, Ma + real(c_double) :: Qa, Ua, Qb, Ub, X, H, HH, Ucoeff, Uamin, Ubmin + integer(c_int) :: i, j, IntSign + real(c_double), dimension(0:TPMNHMAX-1) :: D, K0, K1, K2 + integer(c_int) :: iTPMChiIndM, iTPMChiIndN, iTPMAN + !------------------------------------------------------------------------------------------- + TPMAHmin = TPMR1 + TPMR2 + TPMSTDelta + TPMAHmax = TPMR1 + TPMR2 + 0.95d+00 * TPBRcutoff + TPMADH = ( TPMAHmax - TPMAHmin ) / ( TPMAN - 1 ) + if ( TPMStartMode == 1 ) then + read ( unit = TPMUnitID, fmt = '(4i8)' ) iTPMChiIndM, iTPMChiIndN, iTPMAN + if ( iTPMChiIndM .NE. TPMChiIndM .OR. iTPMChiIndN .NE. TPMChiIndN ) then + print *, 'ERROR in [TPMAInit]: iTPMChiIndM .NE. TPMChiIndM .OR. iTPMChiIndN .NE. TPMChiIndN' + stop + end if + if ( iTPMAN .NE. TPMAN ) then + print *, 'ERROR in [TPMAInit]: iTPMAN .NE. TPMAN' + stop + end if + do i = 0, TPMAN - 1 + TPMAH(i) = TPMAHmin + i * TPMADH + read ( unit = TPMUnitID, fmt = * ) TPMAF(i) + end do + call CreateSpline1 ( 3, 3, TPMAN, TPMAH, TPMAF, TPMAFxx, D, K0, K1, K2 ) + return + end if + call TPTInit ( TPMR1, TPMR2, TPTNXMAX, TPTNEMAX ) + do i = 0, TPMAN - 1 + TPMAH(i) = TPMAHmin + i * TPMADH + call TPTGetEnds ( R1_1, R1_2, R2_1, R2_2, X1_1, X1_2, X2_1, X2_2, TPMAH(i), M_PI_2 ) + X = - ( X1_2 - X1_1 ) / 2.0d+00 + do j = 0, ( TPTNXMAX - 1 ) / 2 + HH = sqrt ( TPMAH(i) * TPMAH(i) + sqr ( X * sin ( M_PI_2 ) ) ) + IntSign = TPMSTPInt0 ( Qb, Ub, HH ) + call TPTSetSegPosition2 ( TPTSeg1, R1_1, R1_2 ) + call TPTSetSegPosition2 ( TPTSeg2, R2_1, R2_2 ) + IntSign = TPTSectionPotential ( Qa, Ua, Fa, Ma, TPTSeg1, j, TPTSeg2 ) + if ( j == 0 ) then + Uamin = Ua + Ubmin = Ub + else + if ( Ua < Uamin ) then + Uamin = Ua + end if + if ( Ub < Ubmin ) then + Ubmin = Ub + end if + end if + X = X + TPTSeg1%DX + end do + TPMAF(i) = Uamin / Ubmin + end do + write ( unit = TPMUnitID, fmt = '(4i8)' ) TPMChiIndM, TPMChiIndN, TPMAN + do i = 0, TPMAN - 1 + write ( unit = TPMUnitID, fmt = * ) TPMAF(i) + end do + call CreateSpline1 ( 3, 3, TPMAN, TPMAH, TPMAF, TPMAFxx, D, K0, K1, K2 ) + end subroutine TPMAInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function TPMA0 ( H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: H + !------------------------------------------------------------------------------------------- + integer(c_int) :: i + real(c_double) :: A0, t, S + !------------------------------------------------------------------------------------------- + if ( H > TPMAHmax ) then + TPMA0 = 1.0d+00 + return + else if ( H < TPMAHmin ) then + if ( H < TPMAHmin0 ) then + TPMA0 = 1.5d+00 + return + end if + A0 = 1.5d+00 + t = ( H - TPMAHmin0 ) / TPMAHmin + S = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + TPMA0 = ( 1.0d+00 - S ) * CalcSpline1_0 ( 1, H, TPMAN, TPMAH, TPMAF, TPMAFxx ) + A0 * S + return + end if + i = 1 + int ( ( H - TPMAHmin ) / TPMADH ) + TPMA0 = CalcSpline1_0 ( i, H, TPMAN, TPMAH, TPMAF, TPMAFxx ) + end function TPMA0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMA1 ( A, Ah, H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: A, Ah + real(c_double), intent(in) :: H + !------------------------------------------------------------------------------------------- + integer(c_int) :: i + real(c_double) :: A0, t, S, dSdH + !------------------------------------------------------------------------------------------- + if ( H > TPMAHmax ) then + A = 1.0d+00 + Ah = 0.0d+00 + return + else if ( H < TPMAHmin ) then + if ( H < TPMAHmin0 ) then + A = 1.5d+00 + Ah = 0.0d+00 + return + end if + A0 = 1.5d+00 + t = ( H - TPMAHmin0 ) / TPMAHmin + S = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + dSdH = 6.0d+00 * t * ( t - 1.0d+00 ) / TPMAHmin + call CalcSpline1_1 ( A, Ah, 1, H, TPMAN, TPMAH, TPMAF, TPMAFxx ) + Ah = Ah * ( 1.0d+00 - S ) + dSdH * ( A0 - A ) + A = A * ( 1.0d+00 - S ) + A0 * S + return + end if + i = 1 + int ( ( H - TPMAHmin ) / TPMADH ) + call CalcSpline1_1 ( A, Ah, i, H, TPMAN, TPMAH, TPMAF, TPMAFxx ) + end subroutine TPMA1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function TPMCu0 ( H, cosA, sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the correction function for the magnitude of the potential. + !------------------------------------------------------------------------------------------- + real(c_double), intent(in) :: H, cosA, sinA + !------------------------------------------------------------------------------------------- + TPMCu0 = 1.0d+00 + ( TPMA0 ( H ) - 1.0d+00 ) * sqr ( sinA ) + end function TPMCu0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMCu1 ( Cu, CuH, CuA, H, cosA, sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! The subroutine calculates the correction function Cu for the magnitude of the potential and + ! its derivatives CuH and CuA. + !------------------------------------------------------------------------------------------- + real(c_double), intent(ouT) :: Cu, CuH, CuA + real(c_double), intent(in) :: H, cosA, sinA + real(c_double) :: AA, AAh, D + !------------------------------------------------------------------------------------------- + call TPMA1 ( AA, AAh, H ) + D = sqr ( sinA ) + AA = AA - 1.0d+00 + Cu = 1.0d+00 + AA * D + CuH = AAh * D + CuA = AA * 2.0d+0 * cosA * sinA + end subroutine TPMCu1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function TPMCa0 ( cosA, sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the correction function for the argument of the potential. + ! If correction is not necessary, it should return sinA. + !------------------------------------------------------------------------------------------- + real(c_double), intent(in) :: cosA, sinA + !------------------------------------------------------------------------------------------- + TPMCa0 = sinA / ( 1.0d+00 - TPMCaA * sqr ( sinA ) ) + end function TPMCa0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMCa1 ( Ca, CaA, Ka, KaA, cosA, sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This subroutine calculates the correction function Cu for the depth of the potential well + ! and its derivatives CuH and CuA. If correction is not necessary, it returns Ca = sinA + ! and CaA = cosA. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Ca, CaA, Ka, KaA + real(c_double), intent(in) :: cosA, sinA + !------------------------------------------------------------------------------------------- + Ka = 1.0d+00 / ( 1.0d+00 - TPMCaA * sqr ( sinA ) ) + Ca = sinA * Ka + KaA = 2.0d+00 * TPMCaA * sinA * cosA * sqr ( Ka ) + CaA = cosA * Ka + sinA * KaA + end subroutine TPMCa1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function TPMCe0 ( sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the correction function for the argument of the potential. + ! If correction is not necessary, it returns sinA. + !------------------------------------------------------------------------------------------- + real(c_double), intent(in) :: sinA + !------------------------------------------------------------------------------------------- + TPMCe0 = 1.0d+00 - TPMCeA * sinA * sinA + end function TPMCe0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMCe1 ( Ce, CeA, Ke, cosA, sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! If correction is not necessary, it returns Ce = 1 and CeA = 0. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Ce, CeA, Ke + real(c_double), intent(in) :: cosA, sinA + !------------------------------------------------------------------------------------------- + Ce = 1.0d+00 - TPMCeA * sinA * sinA + CeA = - 2.0d+00 * TPMCeA * sinA * cosA + Ke = TPMCeA + end subroutine TPMCe1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! SST potential for the semi-infinite tube interacting with segment. +! This potential does not need any initialization. All necessary data is taken from tables of the +! SSTP potential. +!--------------------------------------------------------------------------------------------------- + + integer(c_int) function TPMSSTPotential ( Q, U, X1, X2, H, cosA, D, N ) !!!!!!!!!!!!!!!!!!!! + ! This function calculates the transfer function Q and potential U applied to a segment + ! from a semi-infinite tube based on the numerical integration (trapezoidal rule) along the segment + ! axis for non-parallel objects. + ! Relative position of the nanotube and segment is given by axial positions of the segment + ! ends X1 and X2, height H, cosA= cos(A), where A is the cross-axis angle, and the displacement + ! D of a nanotube end. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U + real(c_double), intent(in) :: X1, X2, H, cosA, D + integer(c_int), intent(in) :: N ! Number of nodes for numerical integration + real(c_double) :: sinA, Qs, Us, DX, X, XX, HH, Cu, Ca, Ce + integer(c_int) :: i + !------------------------------------------------------------------------------------------- + Q = 0.0d+00 + U = 0.0d+00 + DX = ( X2 - X1 ) / ( N - 1 ) + X = X1 + sinA = dsqrt ( 1.0d+00 - cosA * cosA ) + Cu = TPMCu0 ( H, cosA, sinA ) + Ca = TPMCa0 ( cosA, sinA ) + Ce = TPMCe0 ( sinA ) + TPMSSTPotential = 0 + do i = 0, N - 1 + XX = X * cosA - Ce * D + HH = sqrt ( H * H + sqr ( X * Ca ) ) + if ( TPMSSTPInt0S ( Qs, Us, HH, XX ) > 0 ) TPMSSTPotential = 1 + if ( i == 0 .or. i == N - 1 ) then + Q = Q + 0.5d+00 * Qs + U = U + 0.5d+00 * Us + else + Q = Q + Qs + U = U + Us + end if + X = X + DX + end do + Q = Cu * Q * DX + U = Cu * U * DX + end function TPMSSTPotential !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSSTPotentialPar ( Q, U, R1_1, Laxis1, R2_1, Laxis2, L1, N ) !!!!! + ! Potential for a segment and a semi-infinite tube is calculated by the numerical + ! integration (trapezoidal rule) along the segment axis for parallel objects. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U + real(c_double), dimension(0:2), intent(in) :: R1_1, Laxis1, R2_1, Laxis2 + real(c_double), intent(in) :: L1 + integer(c_int), intent(in) :: N ! Number of nodes for numerical integration + !------------------------------------------------------------------------------------------- + real(c_double) :: Qs, Us, DX, X, S, H + real(c_double), dimension(0:2) :: R1, L12 + integer(c_int) :: i + !------------------------------------------------------------------------------------------- + DX = L1 / ( N - 1 ) + X = 0.0d+00 + Q = 0.0d+00 + U = 0.0d+00 + TPMSSTPotentialPar = 0 + do i = 0, N - 1 + R1 = R1_1 + X * Laxis1 + call LinePoint ( S, L12, R2_1, Laxis2, R1 ) + L12 = L12 - R1 + call ApplyPeriodicBC ( L12 ) + H = S_V3norm3 ( L12 ) + if ( TPMSSTPInt0S ( Qs, Us, H, S ) > 0 ) then + TPMSSTPotentialPar = 1 + if ( i == 0 .or. i == TPMNN - 1 ) then + Q = Q + 0.5d+00 * Qs + U = U + 0.5d+00 * Us + else + Q = Q + Qs + U = U + Us + end if + X = X + DX + end if + end do + Q = Q * DX + U = U * DX + end function TPMSSTPotentialPar !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSSTForces ( Q, U, F1, F2, Fd, X1, X2, H, cosA, D, N ) !!!!!!!!!!! + ! Potential and forces applied to the segment from a semi-infinite tube are calculated + ! by the numerical integration (trapezoidal rule) along the segment axis. + ! Non-parallel case. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U, Fd + real(c_double), dimension(0:2), intent(out) :: F1, F2 + real(c_double), intent(in) :: X1, X2, H, cosA, D + integer(c_int), intent(in) :: N ! Number of nodes for numerical integration + !------------------------------------------------------------------------------------------- + real(c_double) :: DX, sinA + real(c_double) :: Qs, Us, Ush, Usx, Fx, Fy, Fz + real(c_double) :: C, C1, C2, I0, Ih, Ih1, Ih2, Ix, Ix1, X, XX, HH + real(c_double) :: Ca, CaA, Ka, KaA, Cu, CuH, CuA, Ce, CeA, Ke, Uh, Ua + integer(c_int) :: IntSign, i + !------------------------------------------------------------------------------------------- + I0 = 0.0d+00 + Ih = 0.0d+00 + Ih1 = 0.0d+00 + Ih2 = 0.0d+00 + Ix = 0.0d+00 + Ix1 = 0.0d+00 + Q = 0.0d+00 + U = 0.0d+00 + F1 = 0.0d+00 + F2 = 0.0d+00 + Fd = 0.0d+00 + sinA = dsqrt ( 1.0d+00 - cosA * cosA ) + X = X1 + DX = ( X2 - X1 ) / ( N - 1 ) + TPMSSTForces = 0 + call TPMCa1 ( Ca, CaA, Ka, KaA, cosA, sinA ) + call TPMCu1 ( Cu, CuH, CuA, H, cosA, sinA ) + call TPMCe1 ( Ce, CeA, Ke, cosA, sinA ) + do i = 0, N - 1 + XX = X * cosA - Ce * D + HH = sqrt ( H * H + sqr ( X * Ca ) ) + if ( TPMSSTPInt1S ( Qs, Us, Ush, Usx, HH, XX ) > 0 ) TPMSSTForces = 1 + if ( i == 0 .or. i == N - 1 ) then + Qs = 0.5d+0 * Qs + Us = 0.5d+0 * Us + Ush = 0.5d+0 * Ush + Usx = 0.5d+0 * Usx + end if + if ( HH .le. TPGeomPrec ) then + Ush = 0.0d+00 + else + Ush = Ush / HH + end if + Q = Q + Qs + I0 = I0 + Us + Ih = Ih + Ush + Ih1 = Ih1 + X * Ush + Ih2 = Ih2 + X * X * Ush + Ix = Ix + Usx + Ix1 = Ix1 + X * Usx + X = X + DX + end do + if ( TPMSSTForces == 0 ) return + + C = DX * Cu + I0 = I0 * C + Ih = Ih * C + Ih1 = Ih1 * C + Ih2 = Ih2 * C + Ix = Ix * C + Ix1 = Ix1 * C + + DX = X2 - X1 + + Q = Q * C + U = I0 + Uh = ( CuH * U / Cu + h * Ih ) / DX + Ua = ( CuA * I0 / Cu + Ca * CaA * Ih2 - sinA * Ix1 - CeA * D * Ix ) / DX + + C1 = Ka * Ka * Ih1 + C = h * ( C1 + cosA * Ke * Ix ) / DX + F1(0) = X2 * Uh - C + F2(0) = C - X1 * Uh + + C = ( cosA * sinA * C1 + ( Ke * sinA - sinA ) * Ix ) / DX + F1(1) = Ua - X2 * C + F2(1) = X1 * C - Ua + + C1 = Ca * Ca * Ih1 + cosA * Ix + C2 = Ca * Ca * Ih2 + cosA * Ix1 + F1(2) = ( U - X2 * C1 + C2 ) / DX + F2(2) = ( X1 * C1 - C2 - U ) / DX + + Fd = Ce * Ix + end function TPMSSTForces !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSSTForcesPar ( Q, U, F1, F2, Fd, R1_1, Laxis1, R2_1, Laxis2, L1, N ) + ! Potential and forces applied to the segment from a semi-infinite tube are calculated by + ! the numerical integration (trapezoidal rule) along the segment axis. + ! Parallel case + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U, Fd + real(c_double), dimension(0:2), intent(out) :: F1, F2 + real(c_double), dimension(0:2), intent(in) :: R1_1, Laxis1, R2_1, Laxis2 + real(c_double), intent(in) :: L1 + integer(c_int), intent(in) :: N ! Number of nodes for numerical integration + !------------------------------------------------------------------------------------------- + real(c_double) :: Qs, Us, Ush, Usx, DX, X, S, H, Beta, Gamma + real(c_double), dimension(0:2) :: R1, L12, Fs + integer(c_int) :: i, N1 + !------------------------------------------------------------------------------------------- + Q = 0.0d+00 + U = 0.0d+00 + F1 = 0.0d+00 + F2 = 0.0d+00 + Fd = 0.0d+00 + X = 0.0d+00 + N1 = N - 1 + DX = L1 / N1 + TPMSSTForcesPar = 0 + do i = 0, N1 + R1 = R1_1 + X * Laxis1 + call LinePoint ( S, L12, R2_1, Laxis2, R1 ) + L12 = L12 - R1 + call ApplyPeriodicBC ( L12 ) + H = S_V3norm3 ( L12 ) + if ( TPMSSTPInt1S ( Qs, Us, Ush, Usx, H, S ) > 0 ) then + TPMSSTForcesPar = 1 + if ( H .ge. TPGeomPrec ) then + Fs = Ush * L12 / H - Usx * Laxis2 + else + Fs = - Usx * Laxis2 + end if + Beta = real ( i ) / N1 + Gamma = 1.0d+00 - Beta + if ( i == 0 .or. i == N1 ) then + Q = Q + 0.5d+00 * Qs + U = U + 0.5d+00 * Us + Fd = Fd + 0.5d+00 * Usx + Gamma = 0.5d+00 * Gamma + Beta = 0.5d+000 * Beta + else + Q = Q + Qs + U = U + Us + Fd = Fd + Usx + end if + F1 = F1 + Gamma * Fs + F2 = F2 + Beta * Fs + end if + X = X + DX + end do + Q = Q * DX + U = U * DX + Fd = Fd * DX + Fs = U * Laxis1 / L1 + F1 = DX * F1 + Fs + F2 = DX * F2 - Fs + end function TPMSSTForcesPar !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! ST: Potential for a infinite tube interacting with a segment +!-------------------------------------------------------------------------------------------------- + + ! + ! These functions are used to smooth boundaries in (H,X) domain for ST potential + ! + + real(c_double) function TPMSTXMin0 ( H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: H + !------------------------------------------------------------------------------------------- + real(c_double) :: X + !------------------------------------------------------------------------------------------- + if ( H < TPMSTH1 ) then + TPMSTXMin0 = sqrt ( TPMSTH2 * TPMSTH2 - H * H ) + return + else if ( H > TPMSTH2 ) then + TPMSTXMin0 = 0.0d+00 + return + end if + X = ( H - TPMSTH1 ) / TPMSTDH12 + TPMSTXMin0 = sqrt ( TPMSTH2 * TPMSTH2 - H * H ) & + * ( 1.0d+00 - X * X * X * ( 3.0d+00 * X * ( 2.0d+00 * X - 5.0d+00 ) + 10.0d+00 ) ) + end function TPMSTXMin0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real(c_double) function TPMSTXMax0 ( H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: H + !------------------------------------------------------------------------------------------- + TPMSTXMax0 = sqrt ( TPMSTXMax * TPMSTXMax - H * H ) + end function TPMSTXMax0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSTXMin1 ( XMin, dXMindH, H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: XMin, dXMindH + real(c_double), intent(in) :: H + !------------------------------------------------------------------------------------------- + real(c_double) :: X, F, dFdX + !------------------------------------------------------------------------------------------- + if ( H < TPMSTH1 ) then + XMin = sqrt ( TPMSTH2 * TPMSTH2 - H * H ) + dXMindH = - H / XMin + return + else if ( H > TPMSTH2 ) then + XMin = 0.0d+00 + dXMindH = 0.0d+00 + return + end if + X = ( H - TPMSTH1 ) / TPMSTDH12 + F = 1.0d+00 - X * X * X * ( 3.0d+00 * X * ( 2.0d+00 * X - 5.0d+00 ) + 10.0d+00 ) + X = X * ( X - 1.0d+00 ) + dFdX = - 30.0d+00 * X * X + XMin = sqrt ( TPMSTH2 * TPMSTH2 - H * H ) + dXMindH = - H * F / XMin + XMin * dFdX / TPMSTDH12 + XMin = XMin * F + end subroutine TPMSTXMin1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSTXMax1 ( XMax, dXMaxdH, H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: XMax, dXMaxdH + real(c_double), intent(in) :: H + !------------------------------------------------------------------------------------------- + XMax = sqrt ( TPMSTXMax * TPMSTXMax - H * H ) + dXMaxdH = - H / XMax + end subroutine TPMSTXMax1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! ST (segment-tube) table + ! + + subroutine TPMSTIntegrator ( G, F, Q, U, H, X, DX ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(inout) :: G, F, Q, U + real(c_double), intent(in) :: H, X, DX + !------------------------------------------------------------------------------------------- + real(c_double) :: FFx, HH, DDX + integer(c_int) :: IntSign + !------------------------------------------------------------------------------------------- + DDX = 0.5 * DX + G = G + Q * DDX + F = F + U * DDX + Q = 0.0d+00 + U = 0.0d+00 + HH = dsqrt ( sqr ( H ) + sqr ( X ) ) + if ( HH > TPMHmax ) return + IntSign = TPMSTPInt0 ( Q, U, HH ) + if ( IntSign == 1 ) then + G = G + Q * DDX + F = F + U * DDX + end if + end subroutine TPMSTIntegrator !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSTInt0 ( G, F, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: G, F + real(c_double), intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j + real(c_double) :: S, XA, XXX, XXXX, XMin, XMax + !------------------------------------------------------------------------------------------- + if ( H > TPMHmax ) then + G = 0.0d+00 + F = 0.0d+00 + TPMSTInt0 = 0 + return + else if ( H < 0.0d+00 ) then + G = 0.0d+00 + F = 0.0d+00 + TPMSTInt0 = 2 + !call PrintTPErrMsg () + !!call PrintStdLogMsg ( TPErrMsg ) + !all Error ( 'TPMSTInt0', 'H < 0' ) + !!return + end if + S = signum ( X ) + XA = dabs ( X ) + i = 1 + int ( H / TPMDH ) + if ( i > TPMNH1 ) i = TPMNH1 + XMin = TPMSTXMin0 ( H ) + XMax = TPMSTXMax0 ( H ) + XXX = ( XA - XMin ) / ( XMax - XMin ) + if ( XXX < 0.0d+00 ) then + j = 1 + XXXX = 0.0d+00 + !call PrintTPErrMsg () + !write ( TPErrMsg, '(a,e20.10,a,e20.10,a,e20.10)' ) 'X < XMin, X=', XA, ', XMin=', XMin, ', H=', H + !call Error ( 'TPMSTInt0', TPErrMsg ) + else if ( XXX .ge. 1.0d+00 ) then + j = TPMNX1 + XXXX = 1.0d+00 + else + XXXX = XXX + j = 1 + int ( XXXX * TPMNX1 ) + end if + G = S * CalcLinFun2_0 ( i, j, H, XXXX, TPMNH, TPMNX, TPMSTH, TPMSTX, TPMSTG ) + F = S * CalcSpline2_0 ( i, j, H, XXXX, TPMNH, TPMNX, TPMSTH, TPMSTX, TPMSTF, TPMSTFxx, TPMSTFyy, TPMSTFxxyy ) + TPMSTInt0 = 1 + end function TPMSTInt0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSTInt1 ( G, F, Fh, Fx, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(inout) :: G, F, Fh, Fx + real(c_double), intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j + real(c_double) :: S, XA, DX, XXX, XXXX, XMin, XMax, dXMindH, dXMaxdH + !------------------------------------------------------------------------------------------- + if ( H > TPMHmax ) then + G = 0.0d+00 + F = 0.0d+00 + Fh = 0.0d+00 + Fx = 0.0d+00 + TPMSTInt1 = 0 + return + else if ( H < 0.0d+00 ) then + G = 0.0d+00 + F = 0.0d+00 + Fh = 0.0d+00 + Fx = 0.0d+00 + TPMSTInt1 = 2 + !call PrintTPErrMsg () + !!call PrintStdLogMsg ( trim ( TPErrMsg ) ) + !call Error ( 'TPMSTInt1', 'H < 0' ) + !!return + end if + S = signum ( X ) + XA = dabs ( X ) + i = 1 + int ( H / TPMDH ) + if ( i > TPMNH1 ) i = TPMNH1 + call TPMSTXMin1 ( XMin, dXMindH, H ) + call TPMSTXMax1 ( XMax, dXMaxdH, H ) + DX = XMax - XMin + XXX = ( XA - XMin ) / DX + if ( XXX < 0.0d+00 ) then + j = 1 + XXX = 0.0d+00 + XXXX = 0.0d+00 + !call PrintTPErrMsg () + !write ( TPErrMsg, '(a,e20.10,a,e20.10,a,e20.10)' ) 'X < XMin, X=', XA, ', XMin=', XMin, ', H=', H + !call Error ( 'TPMSTInt', TPErrMsg ) + else if ( XXX .ge. 1.0d+00 ) then + j = TPMNX1 + XXX = 1.0d+00 + XXXX = 1.0d+00 + else + XXXX = XXX + j = 1 + int ( XXXX * TPMNX1 ) + end if + G = S * CalcLinFun2_0 ( i, j, H, XXXX, TPMNH, TPMNX, TPMSTH, TPMSTX, TPMSTG ) + call CalcSpline2_1 ( F, Fh, Fx, i, j, H, XXXX, TPMNH, TPMNX, TPMSTH, TPMSTX, & + TPMSTF, TPMSTFxx, TPMSTFyy, TPMSTFxxyy ) + Fx = Fx / DX + Fh = Fh - Fx * ( dXMaxdH * XXX + dXMindH * ( 1.0d+00 - XXX ) ) + F = F * S + Fh = Fh * S + TPMSTInt1 = 1 + end function TPMSTInt1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSTPotential ( Q, U, X1, X2, H, cosA, CaseID ) !!!!!!!!!!!!!!!!!!! + real(c_double), intent(out) :: Q, U + real(c_double), intent(in) :: X1, X2, H, cosA + integer(c_int), intent(in) :: CaseID + !------------------------------------------------------------------------------------------- + real(c_double) :: sinA, GG1, GG2, FF1, FF2, Ca, Cu + !------------------------------------------------------------------------------------------- + if ( CaseID == MD_LINES_PAR ) then + TPMSTPotential = TPMSTPInt0 ( Q, U, H ) + U = U * ( X2 - X1 ) + return + end if + TPMSTPotential = 0 + sinA = dsqrt ( 1.0d+00 - cosA * cosA ) + Cu = TPMCu0 ( H, cosA, sinA ) + Ca = TPMCa0 ( cosA, sinA ) + if ( TPMSTInt0 ( GG1, FF1, H, X1 * Ca ) > 0 ) TPMSTPotential = 1 + if ( TPMSTInt0 ( GG2, FF2, H, X2 * Ca ) > 0 ) TPMSTPotential = 1 + Q = Cu * ( GG2 - GG1 ) / Ca + U = Cu * ( FF2 - FF1 ) / Ca + end function TPMSTPotential !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSTForces ( Q, U, F1, F2, X1, X2, H, cosA, CaseID ) !!!!!!!!!!!!!! + real(c_double), intent(out) :: Q, U + real(c_double), dimension(0:2), intent(out) :: F1, F2 + real(c_double), intent(in) :: X1, X2, H, cosA + integer(c_int), intent(in) :: CaseID + !------------------------------------------------------------------------------------------- + real(c_double) :: DX, sinA + real(c_double) :: GG1, GG2, FF1, FF2, Fh1, Fh2, Fx1, Fx2 + real(c_double) :: B, C, D + real(c_double) :: Ca, CaA, Ka, KaA, Cu, CuH, CuA + integer(c_int) :: IntSign1, IntSign2 + !------------------------------------------------------------------------------------------- + DX = X2 - X1 + if ( CaseID == MD_LINES_PAR ) then + F1 = 0.0d+00 + F2 = 0.0d+00 + TPMSTForces = TPMSTPInt1 ( Q, U, F1(0), H ) + F1(0) = F1(0) * 0.5 * DX + F2(0) = F1(0) + F1(2) = U + F2(2) = - U + Q = Q * DX + U = U * DX + return + end if + + sinA = dsqrt ( 1.0d+00 - cosA * cosA ) + call TPMCa1 ( Ca, CaA, Ka, KaA, cosA, sinA ) + IntSign1 = TPMSTInt1 ( GG1, FF1, Fh1, Fx1, H, X1 * Ca ) + IntSign2 = TPMSTInt1 ( GG2, FF2, Fh2, Fx2, H, X2 * Ca ) + if ( ( IntSign1 .ne. 1 ) .and. ( IntSign2 .ne. 1 ) ) then + Q = 0.0d+00 + U = 0.0d+00 + F1 = 0.0d+00 + F2 = 0.0d+00 + TPMSTForces = 0 + return + end if + + call TPMCu1 ( Cu, CuH, CuA, H, cosA, sinA ) + + Q = Cu * ( GG2 - GG1 ) / Ca + U = Cu * ( FF2 - FF1 ) / Ca + + B = Cu * ( Fx2 - Fx1 ) / sinA + C = H * B / sinA + D = CuH * U / Cu + Cu * ( Fh2 - Fh1 ) / Ca + F1(0) = ( X2 * D - C ) / DX + F2(0) = ( C - X1 * D ) / DX + + C = cosA * B + D = ( CuA / Cu - CaA / Ca ) * U + CaA * Cu * ( X2 * Fx2 - X1 * Fx1 ) / Ca + F1(1) = ( D - X2 * C ) / DX + F2(1) = ( X1 * C - D ) / DX + + F1(2) = Cu * Fx1 + F2(2) = - Cu * Fx2 + + TPMSTForces = 1 + end function TPMSTForces !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMSTForceTorque( Qi, Ui, Fi, Ti, Q, U, F, T, Psi, PsiA, Cap, L, H, cosA, CaseID ) + real(c_double), intent(out) :: Qi, Ui, Fi, Ti, Q, U, F, T, Psi, PsiA, Cap + real(c_double), intent(in) :: L, H, cosA + integer(c_int), intent(in) :: CaseID + !------------------------------------------------------------------------------------------- + real(c_double) :: L2, sinA + real(c_double) :: GG, FF, Fh, Fx, GGi, FFi, Fhi, Fxi + real(c_double) :: B, C, D + real(c_double) :: Ca, CaA, Ka, KaA, Cu, CuH, CuA + integer(c_int) :: IntSign + !------------------------------------------------------------------------------------------- + if ( CaseID == MD_LINES_PAR ) then + TPMSTForceTorque = TPMSTPInt1 ( Q, U, F, H ) + Q = Q * L + U = U * L + F = - F * L + T = 0.0d+00 + Qi = 0.0d+00 + Ui = 0.0d+00 + Fi = 0.0d+00 + Ti = 0.0d+00 + Psi = 0.0d+00 + PsiA = 0.0d+00 + Cap = 0.0d+00 + return + end if + + L2 = 0.5d+00 * L + sinA = dsqrt ( 1.0d+00 - cosA * cosA ) + call TPMCa1 ( Ca, CaA, Ka, KaA, cosA, sinA ) + IntSign = TPMSTInt1 ( GG, FF, Fh, Fx, H, L2 * Ca ) + IntSign = TPMSTInt1 ( GGi, FFi, Fhi, Fxi, H, TPMSTXmax ) + if ( IntSign .ne. 1 ) then + Qi = 0.0d+00 + Ui = 0.0d+00 + Fi = 0.0d+00 + Ti = 0.0d+00 + Q = 0.0d+00 + U = 0.0d+00 + F = 0.0d+00 + T = 0.0d+00 + Psi = 0.0d+00 + PsiA = 0.0d+00 + Cap = 0.0d+00 + TPMSTForceTorque = 0 + return + end if + + call TPMCu1 ( Cu, CuH, CuA, H, cosA, sinA ) + + Psi = Cu / Ca + PsiA = ( CuA * Ca - Cu * CaA ) / Ca / Ca + Cap = CuA / Cu - KaA / Ka - cosA / sinA + Qi = 2.0d+00 * Psi * GGi + Ui = 2.0d+00 * Psi * FFi + Fi = - 2.0d+00 * ( CuH * FFi / Ca + Psi * Fhi ) + Ti = - Cap * Ui + + Q = 2.0d+00 * Cu * GG / Ca + U = 2.0d+00 * Cu * FF / Ca + F = - 2.0d+00 * ( CuH * FF / Ca + Psi * Fh ) + T = - 2.0d+00 * ( ( CuA * Ka - Cu * KaA ) / ( Ka * Ka * sinA ) - Cu * cosA / ( Ka * sinA * sinA ) ) * FF & + - 2.0d+00 * Cu / ( Ka * sinA ) * Fx * L2 * ( KaA * sinA + Ka * cosA ) + + TPMSTForceTorque = 1 + end function TPMSTForceTorque !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSTInit () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double) :: X, Q, U, DX, DDX, XMin, XMax + integer(c_int) :: i, j, k + real(c_double), dimension(0:TPMNMAX-1) :: FF, DD, MM, K0, K1, K2 + !------------------------------------------------------------------------------------------- + TPMSTH1 = TPMR1 + TPMR2 + TPMSTH2 = TPMSTH1 + TPMSTDelta + TPMSTDH12 = TPMSTH2 - TPMSTH1 + TPMSTXmax = TPMHMax + TPMSTDelta + DX = 1.0 / TPMNX1 + do j = 0, TPMNX1 + TPMSTX(j) = DX * j + end do + do i = 0, TPMNH1 + TPMSTH(i) = TPMDH * i + XMin = TPMSTXmin0 ( TPMSTH(i) ) + XMax = TPMSTXMax0 ( TPMSTH(i) ) + Q = 0.0d+00 + U = 0.0d+00 + DX = ( XMax - XMin ) * TPMSTX(1) / TPMSTNXS + X = XMin + call TPMSTIntegrator ( TPMSTG(i,0), TPMSTF(i,0), Q, U, TPMSTH(i), X, DX ) + TPMSTG(i,0) = 0.0d+00 + TPMSTF(i,0) = 0.0d+00 + TPMSTFyy(i,0) = U + TPMSTFyy(i,TPMNX1) = 0.0d+00 + do j = 1, TPMNX1 + TPMSTG(i,j) = TPMSTG(i,j-1) + TPMSTF(i,j) = TPMSTF(i,j-1) + do k = 0, TPMSTNXS - 1 + X = X + DX + call TPMSTIntegrator ( TPMSTG(i,j), TPMSTF(i,j), Q, U, TPMSTH(i), X, DX ) + end do + if ( j < TPMNX1 ) DX = ( XMax - XMin ) * ( TPMSTX(j+1) - TPMSTX(j) ) / TPMSTNXS + end do + end do + call CreateSpline2 ( 3, 3, 3, 3, TPMNH, TPMNX, TPMNMAX, TPMSTH, TPMSTX, TPMSTF, TPMSTFxx, & + TPMSTFyy, TPMSTFxxyy, FF, MM, DD, K0, K1, K2 ) + end subroutine TPMSTInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Interaction functions: They can be used for calculation of the potential and forces between a +! segment and an infinite or semi-infinite nanotube. +!--------------------------------------------------------------------------------------------------- + + subroutine TPMSegmentForces ( F2_1, F2_2, F1_1, F1_2, R1_1, R1_2, R2, Laxis2, L2 ) !!!!!!!!! + real(c_double), dimension(0:2), intent(out) :: F2_1, F2_2 + real(c_double), dimension(0:2), intent(in) :: F1_1, F1_2, R1_1, R1_2, R2, Laxis2 + real(c_double), intent(in) :: L2 + !------------------------------------------------------------------------------------------- + real(c_double), dimension(0:2) :: F, M, RR + !------------------------------------------------------------------------------------------- + RR = R1_1 - R2 + ! Taking into account periodic boundary conditions + call ApplyPeriodicBC ( RR ) + call V3_V3xxV3 ( M, RR, F1_1 ) + RR = R1_2 - R2 + ! Taking into account periodic boundary conditions + call ApplyPeriodicBC ( RR ) + call V3_V3xxV3 ( F, RR, F1_2 ) + M = - ( M + F ) + F = - ( F1_1 + F1_2 ) + call TPBSegmentForces ( F2_1, F2_2, F, M, Laxis2, L2 ) + end subroutine TPMSegmentForces !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! Interaction of a segment with a semi-infinite or infinite tube + ! + + integer(c_int) function TPMInteractionF ( Q, U, F1_1, F1_2, F2_1, F2_2, Fd, R1_1, R1_2, R2_1, R2_2, SType2 ) + ! SType2 in the type of the second segment: + ! SType2 == 0, internal segment; + ! Stype2 == 1, point R2_1 is the end of the tube; + ! Stype2 == 2, point R2_2 in the end of the tube. + !------------------------------------------------------------------------------------------- + real(c_double), intent(inout) :: Q, U, Fd + real(c_double), dimension(0:2), intent(inout) :: F1_1, F1_2, F2_1, F2_2 + real(c_double), dimension(0:2), intent(in) :: R1_1, R1_2, R2_1, R2_2 + !------------------------------------------------------------------------------------------- + integer(c_int) :: SType2 + real(c_double), dimension(0:2) :: R1, R2, Laxis1, Laxis2, F1, F2, L12, Ly, DR, F1_1a, F1_2a, F1_1b, F1_2b + real(c_double) :: H, cosA, D1, D2, L1, L2, cosA2, t, W, W1, dWdt, Qa, Ua, Qb, Ub, Fda, Fdb, FF + integer(c_int) :: GeomID, SwitchID, S, IntSigna, IntSignb + !------------------------------------------------------------------------------------------- + R1 = 0.5d+00 * ( R1_1 + R1_2 ) + R2 = 0.5d+00 * ( R2_1 + R2_2 ) + Laxis1 = R1_2 - R1_1 + Laxis2 = R2_2 - R2_1 + L1 = S_V3norm3 ( Laxis1 ) + L2 = S_V3norm3 ( Laxis2 ) + Laxis1 = Laxis1 / L1 + Laxis2 = Laxis2 / L2 + L1 = 0.5d+00 * L1 + L2 = 0.5d+00 * L2 + if ( SType2 == 2 ) Laxis2 = - Laxis2 + GeomID = LineLine ( H, cosA, D1, D2, L12, R1, Laxis1, R2, Laxis2, TPGeomPrec ) + + ! Angle switch + if ( TPMASwitch == 0 ) then + if ( GeomID == MD_LINES_PAR ) then + SwitchID = 2 + else + SwitchID = 0 + end if + else + cosA2 = cosA * cosA + if ( cosA2 .ge. TPMASMax .or. GeomID == MD_LINES_PAR ) then + SwitchID = 2 + else if ( cosA2 .le. TPMASMin ) then + SwitchID = 0 + else + t = ( cosA2 - TPMASMin ) / TPMASDelta + W = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + dWdt = 6.0d+00 * t * ( t - 1.0d+00 ) / TPMASDelta + SwitchID = 1 + end if + end if + + if ( SwitchID < 2 ) then + D2 = D2 - L2 + if ( SType2 == 0 ) then + IntSigna = TPMSTForces ( Qa, Ua, F1, F2, D1 - L1, D1 + L1, H, cosA, MD_LINES_NONPAR ) + Fda = 0.0d+00 + else + IntSigna = TPMSSTForces ( Qa, Ua, F1, F2, Fda, D1 - L1, D1 + L1, H, cosA, D2, TPMNN ) + end if + call V3_V3xxV3 ( Ly, Laxis1, Laxis2 ) + S = signum ( S_V3xV3 ( Ly, L12 ) ) + call V3_V3xxV3 ( Ly, Laxis1, L12 ) + Ly = Ly * S + if ( IntSigna > 0 ) then + F1_1a = F1(0) * L12 + F1(1) * Ly + F1(2) * Laxis1 + F1_2a = F2(0) * L12 + F2(1) * Ly + F2(2) * Laxis1 + else + F1_1a = 0.0d+00 + F1_2a = 0.0d+00 + end if + end if + + if ( SwitchID > 0 ) then + if ( SType2 == 0 ) then + call LinePoint ( H, L12, R2, Laxis2, R1 ) + L12 = L12 - R1 + call ApplyPeriodicBC ( L12 ) + H = S_V3norm3 ( L12 ) + IntSignb = TPMSTForces ( Qb, Ub, F1, F2, - L1, L1, H, cosA, MD_LINES_PAR ) + Fdb = 0.0d+00 + if ( IntSignb > 0 ) then + if ( H .le. TPGeomPrec ) then + F1_1b = F1(2) * Laxis1 + F1_2b = F2(2) * Laxis1 + else + L12 = L12 / H + F1_1b = F1(0) * L12 + F1(2) * Laxis1 + F1_2b = F2(0) * L12 + F2(2) * Laxis1 + end if + else + F1_1b = 0.0d+00 + F1_2b = 0.0d+00 + end if + else if ( Stype2 == 1 ) then + IntSignb = TPMSSTForcesPar ( Qb, Ub, F1_1b, F1_2b, Fdb, R1_1, Laxis1, R2_1, Laxis2, & + 2.0d+00 * L1, TPMNN ) + else + IntSignb = TPMSSTForcesPar ( Qb, Ub, F1_1b, F1_2b, Fdb, R1_1, Laxis1, R2_2, Laxis2, & + 2.0d+00 * L1, TPMNN ) + end if + end if + + if ( SwitchID == 0 ) then + Q = Qa + U = Ua + F1_1 = F1_1a + F1_2 = F1_2a + Fd = Fda + TPMInteractionF = IntSigna + else if ( SwitchID == 2 ) then + Q = Qb + U = Ub + F1_1 = F1_1b + F1_2 = F1_2b + Fd = Fdb + TPMInteractionF = IntSignb + else + W1 = 1.0d+00 - W + Q = W * Qa + W1 * Qb + U = W * Ua + W1 * Ub + Ly = Ly * ( Ua - Ub ) * dWdt * cosA * sqrt ( 1.0d+00 - sqr ( cosA ) ) / L1 + F1_1 = W * F1_1a + W1 * F1_1b - Ly + F1_2 = W * F1_2a + W1 * F1_2b + Ly + Fd = W * Fda + W1 * Fdb + TPMInteractionF = 0 + if ( IntSigna > 0 .or. IntSignb > 0 ) TPMInteractionF = 1 + end if + + ! Calculation of forces for the complimentary tube + if ( SType2 == 2 ) Laxis2 = - Laxis2 + call TPMSegmentForces ( F2_1, F2_2, F1_1, F1_2, R1_1, R1_2, R2, Laxis2, 2.0d+00 * L2 ) + ! After the previous subroutine call, F2_1*Laxis2 = F2_2*Laxis2, but this is not true for a semi-infinite tube. + ! The force along the tube should be applied to the end of the tube, while for the + ! another point corresponding force is equal to zero. + if ( SType2 == 1 ) then + FF = S_V3xV3 ( F2_1, Laxis2 ) + DR = ( Fd - FF ) * Laxis2 + F2_1 = F2_1 + DR + F2_2 = F2_2 - DR + else if ( SType2 == 2 ) then + FF = S_V3xV3 ( F2_2, Laxis2 ) + DR = ( - Fd - FF ) * Laxis2 + F2_2 = F2_2 + DR + F2_1 = F2_1 - DR + end if + end function TPMInteractionF !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMInteractionU ( Q, U, R1_1, R1_2, R2_1, R2_2, SType2 ) !!!!!!!!!!! + real(c_double), intent(inout) :: Q, U + real(c_double), dimension(0:2), intent(in) :: R1_1, R1_2, R2_1, R2_2 + integer(c_int), intent(in) :: SType2 + !------------------------------------------------------------------------------------------- + real(c_double), dimension(0:2) :: R1, R2, Laxis1, Laxis2, F1, F2, L12, DR + real(c_double) :: H, cosA, D1, D2, L1, L2, cosA2, t, W, Qa, Ua, Qb, Ub + integer(c_int) :: GeomID, SwitchID, IntSigna, IntSignb + !------------------------------------------------------------------------------------------- + R1 = 0.5d+00 * ( R1_1 + R1_2 ) + R2 = 0.5d+00 * ( R2_1 + R2_2 ) + Laxis1 = R1_2 - R1_1 + Laxis2 = R2_2 - R2_1 + L1 = S_V3norm3 ( Laxis1 ) + L2 = S_V3norm3 ( Laxis2 ) + Laxis1 = Laxis1 / L1 + Laxis2 = Laxis2 / L2 + if ( SType2 == 2 ) Laxis2 = - Laxis2 + GeomID = LineLine ( H, cosA, D1, D2, L12, R1, Laxis1, R2, Laxis2, TPGeomPrec ) + L1 = 0.5d+00 * L1 + L2 = 0.5d+00 * L2 + + ! Angle switch + if ( TPMASwitch == 0 ) then + if ( GeomID == MD_LINES_PAR ) then + SwitchID = 2 + else + SwitchID = 0 + end if + else + cosA2 = cosA * cosA + if ( cosA2 .ge. TPMASMax .or. GeomID == MD_LINES_PAR ) then + SwitchID = 2 + else if ( cosA2 .le. TPMASMin ) then + SwitchID = 0 + else + t = ( cosA2 - TPMASMin ) / TPMASDelta + W = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + SwitchID = 1 + end if + end if + + if ( SwitchID < 2 ) then + if ( Stype2 == 0 ) then + IntSigna = TPMSTPotential ( Qa, Ua, D1 - L1, D1 + L1, H, cosA, MD_LINES_NONPAR ) + else + IntSigna = TPMSSTPotential ( Qa, Ua, D1 - L1, D1 + L1, H, cosA, D2 - L2, TPMNN ) + end if + end if + + if ( SwitchID > 0 ) then + if ( Stype2 == 0 ) then + call LinePoint ( H, L12, R2, Laxis2, R1 ) + L12 = L12 - R1 + call ApplyPeriodicBC ( L12 ) + IntSignb = TPMSTPotential ( Qb, Ub, - L1, L1, S_V3norm3 ( L12 ), cosA, MD_LINES_PAR ) + else if ( Stype2 == 1 ) then + IntSignb = TPMSSTPotentialPar ( Qb, Ub, R1_1, Laxis1, R2_1, Laxis2, 2.0d+00 * L1, TPMNN ) + else + IntSignb = TPMSSTPotentialPar ( Qb, Ub, R1_1, Laxis1, R2_2, Laxis2, 2.0d+00 * L1, TPMNN ) + end if + end if + + if ( SwitchID == 0 ) then + Q = Qa + U = Ua + TPMInteractionU = IntSigna + else if ( SwitchID == 2 ) then + Q = Qb + U = Ub + TPMInteractionU = IntSignb + else + Q = W * Qa + ( 1.0d+00 - W ) * Qb + U = W * Ua + ( 1.0d+00 - W ) * Ub + TPMInteractionU = 0 + if ( IntSigna > 0 .or. IntSignb > 0 ) TPMInteractionU = 1 + end if + end function TPMInteractionU !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPMInteractionFNum ( Q, U, F1_1, F1_2, F2_1, F2_2, R1_1, R1_2, R2_1, R2_2, Stype2, Delta ) + real(c_double), intent(inout) :: Q, U + real(c_double), dimension(0:2), intent(inout) :: F1_1, F1_2, F2_1, F2_2 + real(c_double), dimension(0:2), intent(in) :: R1_1, R1_2, R2_1, R2_2 + integer(c_int), intent(in) :: SType2 + real(c_double), intent(in) :: Delta + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j, IntSign + real(c_double) :: QQ, DD, D2 + real(c_double), dimension(0:1,0:2) :: U1_1, U1_2, U2_1, U2_2 + real(c_double), dimension(0:2) :: RR + !------------------------------------------------------------------------------------------- + U = 0.0d+00 + F1_1 = 0.0d+00 + F1_2 = 0.0d+00 + F2_1 = 0.0d+00 + F2_2 = 0.0d+00 + TPMInteractionFNum = TPMInteractionU ( Q, U, R1_1, R1_2, R2_1, R2_2, SType2 ) + if ( TPMInteractionFNum == 0 ) return + D2 = 2.0d+00 * Delta + do i = 0, 2 + DD = - Delta + do j = 0 , 1 + RR = R1_1 + RR(i) = RR(i) + DD + IntSign = TPMInteractionU ( QQ, U1_1(j,i), RR, R1_2, R2_1, R2_2, SType2 ) + RR = R1_2 + RR(i) = RR(i) + DD + IntSign = TPMInteractionU ( QQ, U1_2(j,i), R1_1, RR, R2_1, R2_2, SType2 ) + RR = R2_1 + RR(i) = RR(i) + DD; + IntSign = TPMInteractionU ( QQ, U2_1(j,i), R1_1, R1_2, RR, R2_2, SType2 ) + RR = R2_2 + RR(i) = RR(i) + DD + IntSign = TPMInteractionU ( QQ, U2_2(j,i), R1_1, R1_2, R2_1, RR, SType2 ) + DD = DD + D2 + end do + end do + do i = 0, 2 + F1_1(i) = ( U1_1(0,i) - U1_1(1,i) ) / D2 + F1_2(i) = ( U1_2(0,i) - U1_2(1,i) ) / D2 + F2_1(i) = ( U2_1(0,i) - U2_1(1,i) ) / D2 + F2_2(i) = ( U2_2(0,i) - U2_2(1,i) ) / D2 + end do + end function TPMInteractionFNum !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Initialization +!--------------------------------------------------------------------------------------------------- + + subroutine TPMInit ( ChiIndM, ChiIndN ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer(c_int), intent(in) :: ChiIndM, ChiIndN + real(c_double) :: RT, DX + character*512 :: PDate + !------------------------------------------------------------------------------------------- + TPPotType = TP_POT_MONO_R + + ! Here we calculate the radius of nanotubes + RT = TPBAcc * sqrt ( 3.0d+00 * ( ChiIndM * ChiIndM + ChiIndN * ChiIndN + ChiIndM * ChiIndN ) ) / M_2PI + + TPMChiIndM = ChiIndM + TPMChiIndN = ChiIndN + TPMR1 = RT + TPMR2 = RT + + TPMCaA = 0.275d+00 * ( 1.0d+00 - 1.0d+00 / ( 1.0d+00 + 0.59d+00 * RT ) ) + TPMCeA = 0.35d+00 + 0.0226d+00 * ( RT - 6.785d+00 ) + TPMAHmin0 = 10.0d+00 * ( RT / 6.785d+00 )**1.5 + + TPMHmax = TPMR1 + TPMR2 + TPBRcutoff + TPMDH = TPMHmax / TPMNH1 + + ! Parameters of the angle switch + TPMASMin = sqr ( cos ( rad ( TPMAS ) ) ) + TPMASMax = 1.0d+00 - TPGeomPrec + TPMASDelta = TPMASMax - TPMASMin + + if ( TPMStartMode == 1 ) then + TPMUnitID = OpenFile ( TPMFile, 'rt', '' ) + read ( unit = TPMUnitID, fmt = '()' ) + read ( unit = TPMUnitID, fmt = '()' ) + read ( unit = TPMUnitID, fmt = '()' ) + else + TPMUnitID = OpenFile ( TPMFile, 'wt', '' ) + call fdate( PDate ) + write ( unit = TPMUnitID, fmt = '(a,a)' ) 'DATE ', PDate + write ( unit = TPMUnitID, fmt = '(a,i3,a,i3,a)' ) & + 'Tabulated data of the tubular potential for (', ChiIndM, ',', ChiIndN, ') CNTs' + write ( unit = TPMUnitID, fmt = '(a)' ) & + 'A. N. Volkov, L. V. Zhigilei, J. Phys. Chem. C 114, 5513-5531, 2010. doi: 10.1021/jp906142h' + end if + + call TPMSSTPInit () + + call TPMSTPInit () + + DX = TPMR1 + TPMR2 + TPBRcutoff + call TPMAInit ( - DX, DX, - DX, DX ) + + call TPMSTInit () + + call CloseFile ( TPMUnitID ) + + end subroutine TPMInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TubePotMono !**************************************************************************** diff --git a/lib/mesont/TubePotTrue.f90 b/lib/mesont/TubePotTrue.f90 new file mode 100644 index 0000000000..9b6a21bc13 --- /dev/null +++ b/lib/mesont/TubePotTrue.f90 @@ -0,0 +1,443 @@ +! ------------ ---------------------------------------------------------- +! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +! http://lammps.sandia.gov, Sandia National Laboratories +! Steve Plimpton, sjplimp@sandia.gov +! +! Copyright (2003) Sandia Corporation. Under the terms of Contract +! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains +! certain rights in this software. This software is distributed under +! the GNU General Public License. +! +! See the README file in the top-level LAMMPS directory. +! +! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu +!------------------------------------------------------------------------- + +module TubePotTrue !******************************************************************************** +! +! TMD Library: True tubular potential and transfer function +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!--------------------------------------------------------------------------------------------------- +! +! This module implements calculation of the true potential and transfer functions for interaction +! between two cylinder segments of nanotubes by direct integration over the surfaces of both +! segments. +! +!*************************************************************************************************** + +use TPMGeom +use TubePotBase +use iso_c_binding, only : c_int, c_double, c_char +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + + integer(c_int), parameter :: TPTNXMAX = 257 + integer(c_int), parameter :: TPTNEMAX = 128 + +!--------------------------------------------------------------------------------------------------- +! Types +!--------------------------------------------------------------------------------------------------- + + type TPTSEG !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double) :: X, Y, Z + real(c_double) :: Psi, Theta, Phi ! Euler's angles + real(c_double) :: R ! Segment radius + real(c_double) :: L ! Segment length + integer(c_int) :: NX, NE ! Number of nodes for numerical integration + real(c_double) :: DX, DE ! Spacings + real(c_double), dimension(0:2,0:2) :: M ! Transformation matrix + real(c_double), dimension(0:TPTNXMAX-1,0:TPTNXMAX-1,0:2) :: Rtab! Node coordinates + end type TPTSEG !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + type(TPTSEG) :: TPTSeg1, TPTSeg2 ! Two segments + +contains !****************************************************************************************** + + subroutine TPTSegAxisVector ( S, Laxis ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(in) :: S + real(c_double), dimension(0:2), intent(out) :: Laxis + !------------------------------------------------------------------------------------------- + Laxis(0:2) = S%M(2,0:2) + end subroutine TPTSegAxisVector !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTSegRadVector ( S, Lrad, Eps ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(in) :: S + real(c_double), dimension(0:2), intent(out) :: Lrad + real(c_double), intent(in) :: Eps + !------------------------------------------------------------------------------------------- + real(c_double) :: Ce, Se + !------------------------------------------------------------------------------------------- + Ce = cos ( Eps ) + Se = sin ( Eps ) + Lrad(0) = Ce * S%M(0,0) + Se * S%M(1,0) + Lrad(1) = Ce * S%M(0,1) + Se * S%M(1,1) + Lrad(2) = Ce * S%M(0,2) + Se * S%M(1,2) + end subroutine TPTSegRadVector !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTRadiusVector ( S, R, X, Eps ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(in) :: S + real(c_double), dimension(0:2), intent(out) :: R + real(c_double), intent(in) :: X, Eps + !------------------------------------------------------------------------------------------- + real(c_double), dimension(0:2) :: Laxis, Lrad + !------------------------------------------------------------------------------------------- + call TPTSegAxisVector ( S, Laxis ) + call TPTSegRadVector ( S, Lrad, Eps ) + R(0) = S%X + X * Laxis(0) + S%R * Lrad(0) + R(1) = S%Y + X * Laxis(1) + S%R * Lrad(1) + R(2) = S%Z + X * Laxis(2) + S%R * Lrad(2) + end subroutine TPTRadiusVector !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTCalcSegNodeTable ( S ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(inout) :: S + !------------------------------------------------------------------------------------------- + real(c_double) :: X, Eps + integer(c_int) :: i, j + !------------------------------------------------------------------------------------------- + X = - S%L / 2.0 + call RotationMatrix3 ( S%M, S%Psi, S%Theta, S%Phi ) + do i = 0, S%NX - 1 + Eps = 0.0d+00 + do j = 0, S%NE - 1 + call TPTRadiusVector ( S, S%Rtab(i,j,0:2), X, Eps ) + Eps = Eps + S%DE + end do + X = X + S%DX + end do + end subroutine TPTCalcSegNodeTable !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTSetSegPosition1 ( S, Rcenter, Laxis, L ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(inout) :: S + real(c_double), dimension(0:2), intent(in) :: Rcenter, Laxis + real(c_double), intent(in) :: L + !------------------------------------------------------------------------------------------- + S%L = L + S%DX = L / ( S%NX - 1 ) + call EulerAngles ( S%Psi, S%Theta, Laxis ) + S%Phi= 0.0d+00 + S%X = Rcenter(0) + S%Y = Rcenter(1) + S%Z = Rcenter(2) + call TPTCalcSegNodeTable ( S ) + end subroutine TPTSetSegPosition1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTSetSegPosition2 ( S, R1, R2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(inout) :: S + real(c_double), dimension(0:2), intent(in) :: R1, R2 + !------------------------------------------------------------------------------------------- + real(c_double), dimension(0:2) :: R, Laxis + real(c_double) :: L + !------------------------------------------------------------------------------------------- + R = 0.5 * ( R1 + R2 ) + Laxis = R2 - R1 + L = S_V3norm3 ( Laxis ) + Laxis = Laxis / L + call TPTSetSegPosition1 ( S, R, Laxis, L ) + end subroutine TPTSetSegPosition2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPTCheckIntersection ( S1, S2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(in) :: S1, S2 + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j + real(c_double) :: L1, L2, Displacement, D + real(c_double), dimension(0:2) :: Laxis, Q, R + !------------------------------------------------------------------------------------------- + L2 = S1%L / 2.0 + L1 = - L2 + call TPTSegAxisVector ( S1, Laxis ) + R(0) = S1%X + R(1) = S1%Y + R(2) = S1%Z + do i = 0, S2%NX - 1 + do j = 0, S2%NE - 1 + call LinePoint ( Displacement, Q, R, Laxis, S2%Rtab(i,j,0:2) ) + D = sqrt ( sqr ( Q(0) - S2%Rtab(i,j,0) ) + sqr ( Q(1) - S2%Rtab(i,j,1) ) & + + sqr ( Q(2) - S2%Rtab(i,j,2) ) ) + if ( Displacement > L1 .and. Displacement < L2 .and. D < S1%R ) then + TPTCheckIntersection = 1 + return + end if + end do + end do + TPTCheckIntersection = 0 + end function TPTCheckIntersection !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPTCalcPointRange ( S, Xmin, Xmax, Re ) !!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(in) :: S + real(c_double), intent(out) :: Xmin, Xmax + real(c_double), dimension(0:2), intent(in) :: Re + !------------------------------------------------------------------------------------------- + real(c_double) :: Displacement, Distance + real(c_double), dimension(0:2) :: Laxis, Q, R + !------------------------------------------------------------------------------------------- + call TPTSegAxisVector ( S, Laxis ) + R(0) = S%X + R(1) = S%Y + R(2) = S%Z + call LinePoint ( Displacement, Q, R, Laxis, Re ) + Distance = sqrt ( sqr ( Q(0) - Re(0) ) + sqr ( Q(1) - Re(1) ) + sqr ( Q(2) - Re(2) ) ) - S%R + if ( TPBRcutoff < Distance ) then + Xmin = 0.0d+00 + Xmax = 0.0d+00 + TPTCalcPointRange = 0 + return + end if + Distance = sqrt ( TPBRcutoff * TPBRcutoff - Distance * Distance ) + Xmin = Displacement - Distance + Xmax = Displacement + Distance + TPTCalcPointRange = 1 + end function TPTCalcPointRange !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTGetEnds ( R1_1, R1_2, R2_1, R2_2, X1_1, X1_2, X2_1, X2_2, H, A ) !!!!!!!!!!!!! + real(c_double), dimension(0:2), intent(out) :: R1_1, R1_2, R2_1, R2_2 + real(c_double), intent(in) :: X1_1, X1_2, X2_1, X2_2, H, A + !------------------------------------------------------------------------------------------- + R1_1(0) = 0.0d+00 + R1_1(1) = 0.0d+00 + R1_1(2) = X1_1 + R1_2(0) = 0.0d+00 + R1_2(1) = 0.0d+00 + R1_2(2) = X1_2 + R2_1(0) = H + R2_1(1) = - X2_1 * sin ( A ) + R2_1(2) = X2_1 * cos ( A ) + R2_2(0) = H + R2_2(1) = - X2_2 * sin ( A ) + R2_2(2) = X2_2 * cos ( A ) + end subroutine TPTGetEnds !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Tubular potential +!--------------------------------------------------------------------------------------------------- + + integer(c_int) function TPTPointPotential ( Q, U, F, R, S ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the potential U and force F applied to an atom in position R and + ! produced by the segment S. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U + real(c_double), dimension(0:2), intent(out) :: F + real(c_double), dimension(0:2), intent(in) :: R + type(TPTSEG), intent(in) :: S + !------------------------------------------------------------------------------------------- + integer(c_int) :: i, j + real(c_double), dimension(0:2) :: RR, FF + real(c_double) :: QQ, UU, UUU, FFF, Rabs + real(c_double) :: Coeff, Xmin, Xmax, X + !------------------------------------------------------------------------------------------- + TPTPointPotential = 0 + Q = 0.0d+00 + U = 0.0d+00 + F = 0.0d+00 + if ( TPTCalcPointRange ( S, Xmin, Xmax, R ) == 0 ) return + X = - S%L / 2.0 + do i = 0, S%NX - 1 + if ( X > Xmin .and. X < Xmax ) then + QQ = 0.0d+00 + UU = 0.0d+00 + FF = 0.0d+00 + do j = 0, S%NE - 1 + RR(0:2) = S%Rtab(i,j,0:2) - R(0:2) + Rabs = S_V3norm3 ( RR ) + if ( Rabs < TPBRcutoff ) then + QQ = QQ + TPBQCalc0 ( Rabs ) + call TPBUCalc1 ( UUU, FFF, Rabs ) + UU = UU + UUU + FFF = FFF / Rabs + FF = FF + FFF * RR + TPTPointPotential = 1 + end if + end do + if ( i == 0 .or. i == S%NX - 1 ) then + Q = Q + 0.5d+00 * QQ + U = U + 0.5d+00 * UU + F = F + 0.5d+00 * FF + else + Q = Q + QQ + U = U + UU + F = F + FF + end if + end if + X = X + S%DX + end do + Coeff = TPBD * S%DX * S%R * S%DE + Q = Q * S%DX * S%R * S%DE + U = U * Coeff + F = F * Coeff + end function TPTPointPotential !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPTSectionPotential ( Q, U, F, M, S, i, Ssource ) !!!!!!!!!!!!!!!!!! + ! This function returns the potential U, force F and torque M produced by the segment Ssource + ! and applied to the i-th circular cross-section of the segment S. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U + real(c_double), dimension(0:2), intent(out) :: F, M + type(TPTSEG), intent(in) :: S, Ssource + integer(c_int), intent(in) :: i + !------------------------------------------------------------------------------------------- + integer(c_int) :: j + real(c_double), dimension(0:2) :: R, Fp, Mp, Lrad + real(c_double) :: Qp, Up, Eps + real(c_double) :: Coeff + !------------------------------------------------------------------------------------------- + TPTSectionPotential = 0 + Q = 0.0d+00 + U = 0.0d+00 + F = 0.0d+00 + M = 0.0d+00 + Eps = 0.0d+00 + do j = 0, S%NE - 1 + call TPTSegRadVector ( S, Lrad, Eps ) + if ( TPTPointPotential ( Qp, Up, Fp, S%Rtab(i,j,0:2), Ssource ) == 1 ) then + Q = Q + Qp + U = U + Up + F = F + Fp + R(0) = S%Rtab(i,j,0) - S%X + R(1) = S%Rtab(i,j,1) - S%Y + R(2) = S%Rtab(i,j,2) - S%Z + call V3_V3xxV3 ( Mp, R, Fp ) + M = M + Mp + TPTSectionPotential = 1 + end if + Eps = Eps + S%DE + end do + Coeff = TPBD * S%R * S%DE + Q = Q * S%R * S%DE + U = U * Coeff + F = F * Coeff + M = M * Coeff + end function TPTSectionPotential !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPTSegmentPotential ( Q, U, F, M, S, Ssource ) !!!!!!!!!!!!!!!!!!!!!! + ! This function returns the potential U, force F and torque M produced by the segment + ! Ssource and applied to the segment S. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U + real(c_double), dimension(0:2), intent(out) :: F, M + type(TPTSEG), intent(in) :: S, Ssource + integer(c_int) :: i + real(c_double), dimension(0:2) :: Fc, Mc + real(c_double) :: Qc, Uc + !------------------------------------------------------------------------------------------- + TPTSegmentPotential = 0 + Q = 0.0d+00 + U = 0.0d+00 + F = 0.0d+00 + M = 0.0d+00 + if ( TPTCheckIntersection ( S, Ssource ) == 1 ) then + TPTSegmentPotential = 2 + return + end if + do i = 0, S%NX - 1 + if ( TPTSectionPotential ( Qc, Uc, Fc, Mc, S, i, Ssource ) == 1 ) then + if ( i == 0 .or. i == S%NX - 1 ) then + Q = Q + 0.5d+00 * Qc + U = U + 0.5d+00 * Uc + F = F + 0.5d+00 * Fc + M = M + 0.5d+00 * Mc + else + Q = Q + Qc + U = U + Uc + F = F + Fc + M = M + Mc + end if + TPTSegmentPotential = 1 + end if + end do + Q = Q * S%DX + U = U * S%DX + F = F * S%DX + M = M * S%DX + end function TPTSegmentPotential !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Forces +!--------------------------------------------------------------------------------------------------- + + subroutine TPTSegmentForces ( F1, F2, F, M, Laxis, L ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), dimension(0:2), intent(out) :: F1, F2 + real(c_double), dimension(0:2), intent(in) :: F, M, Laxis + real(c_double), intent(in) :: L + !------------------------------------------------------------------------------------------- + real(c_double), dimension(0:2) :: MM, FF, FFF + !------------------------------------------------------------------------------------------- + FF = 0.5d+00 * F + MM = M / L + call V3_V3xxV3 ( FFF, MM, Laxis ) + F1 = FF - FFF + F2 = FF + FFF + end subroutine TPTSegmentForces !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer(c_int) function TPTInteractionF ( Q, U, F1_1, F1_2, F2_1, F2_2, R1_1, R1_2, R2_1, R2_2 ) + ! This function returns the potential and forces applied to the ends of segments. + !------------------------------------------------------------------------------------------- + real(c_double), intent(out) :: Q, U + real(c_double), dimension(0:2), intent(out) :: F1_1, F1_2, F2_1, F2_2 + real(c_double), dimension(0:2), intent(in) :: R1_1, R1_2, R2_1, R2_2 + !------------------------------------------------------------------------------------------- + real(c_double), dimension(0:2) :: R1, R2, Laxis1, Laxis2, DR, F1, M1, F2, M2 + real(c_double) :: L1, L2 + !------------------------------------------------------------------------------------------- + R1 = 0.5 * ( R1_1 + R1_2 ) + R2 = 0.5 * ( R2_1 + R2_2 ) + Laxis1 = R1_2 - R1_1 + Laxis2 = R2_2 - R2_1 + L1 = S_V3norm3 ( Laxis1 ) + L2 = S_V3norm3 ( Laxis2 ) + Laxis1 = Laxis1 / L1 + Laxis2 = Laxis2 / L2 + DR = R2 - R1 + call TPTSetSegPosition1 ( TPTSeg1, R1, Laxis1, L1 ) + call TPTSetSegPosition1 ( TPTSeg2, R2, Laxis2, L2 ) + TPTInteractionF = TPTSegmentPotential ( Q, U, F1, M1, TPTSeg1, TPTSeg2 ) + if ( TPTInteractionF .ne. 1 ) return + call V3_V3xxV3 ( M2, DR, F1 ) + F2 = - F1 + M2 = - M1 - M2 + call TPTSegmentForces ( F1_1, F1_2, F1, M1, Laxis1, L1 ) + call TPTSegmentForces ( F2_1, F2_2, F2, M2, Laxis2, L2 ) + end function TPTInteractionF !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Initialization +!--------------------------------------------------------------------------------------------------- + + subroutine TPTInit ( R1, R2, NX, NE ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real(c_double), intent(in) :: R1, R2 + integer(c_int), intent(in) :: NX, NE + !------------------------------------------------------------------------------------------- + TPTSeg1%X = 0.0d+00 + TPTSeg1%Y = 0.0d+00 + TPTSeg1%Z = 0.0d+00 + TPTSeg1%Psi = 0.0d+00 + TPTSeg1%Theta = 0.0d+00 + TPTSeg1%Phi = 0.0d+00 + TPTSeg1%R = R1 + TPTSeg1%NX = NX + TPTSeg1%NE = NE + TPTSeg1%DE = M_2PI / NE + TPTSeg2%X = 0.0d+00 + TPTSeg2%Y = 0.0d+00 + TPTSeg2%Z = 0.0d+00 + TPTSeg2%Psi = 0.0d+00 + TPTSeg2%Theta = 0.0d+00 + TPTSeg2%Phi = 0.0d+00 + TPTSeg2%R = R2 + TPTSeg2%NX = NX + TPTSeg2%NE = NE + TPTSeg2%DE = M_2PI / NE + end subroutine TPTInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TubePotTrue !**************************************************************************** diff --git a/potentials/.gitignore b/potentials/.gitignore index 53745bf4c4..37cca93df6 100644 --- a/potentials/.gitignore +++ b/potentials/.gitignore @@ -1 +1,2 @@ C_10_10.mesocnt +TABTP_10_10.mesont diff --git a/potentials/TABTP_10_10.mesont b/potentials/TABTP_10_10.mesont new file mode 100644 index 0000000000..370aaf6252 --- /dev/null +++ b/potentials/TABTP_10_10.mesont @@ -0,0 +1,696476 @@ +DATE 27-MAR-20 +Tabulated data of the tubular potential for ( 10, 10) CNTs +A. N. Volkov, L. V. Zhigilei, J. Phys. Chem. 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0.00000000000000000E+00 0.00000000000000000E+00 + 0.00000000000000000E+00 0.00000000000000000E+00 + 0.00000000000000000E+00 0.00000000000000000E+00 + 0.00000000000000000E+00 0.00000000000000000E+00 + 0.00000000000000000E+00 0.00000000000000000E+00 + 0.00000000000000000E+00 0.00000000000000000E+00 + 0.00000000000000000E+00 0.00000000000000000E+00 + 10 10 20 + 1.38310128694773 + 1.35724209149762 + 1.32365748767981 + 1.29442479067528 + 1.26718337154593 + 1.24958609494311 + 1.24451289818673 + 1.23708643487397 + 1.22995846566678 + 1.22360130756455 + 1.21805814607791 + 1.21324855249729 + 1.20903840855456 + 1.20526799643516 + 1.20171559451527 + 1.19823073480505 + 1.19488513621680 + 1.19171041995885 + 1.18871927412810 + 1.18605209171295 diff --git a/src/.gitignore b/src/.gitignore index ac7bf1b794..46daf55393 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -197,6 +197,14 @@ /pair_spin_neel.cpp /pair_spin_neel.h +/atom_vec_mesont.cpp +/atom_vec_mesont.h +/compute_mesont.cpp +/compute_mesont.h +/export_mesont.h +/pair_mesont_tpm.cpp +/pair_mesont_tpm.h + /angle_cg_cmm.cpp /angle_cg_cmm.h /angle_charmm.cpp diff --git a/src/Makefile b/src/Makefile index e427d58d44..0cf3a37d1d 100644 --- a/src/Makefile +++ b/src/Makefile @@ -14,7 +14,7 @@ SHLIB = liblammps_$@.so ARLINK = liblammps.a SHLINK = liblammps.so TMPNAME= tmp_$@_name -LMPLINK=$(shell echo $(ARLIB) | sed -e 's,lib\([+0-9a-z_-]\+\)\.a$$,-L. -l\1,') +LMPLINK= -L. -llammps_$@ OBJDIR = Obj_$@ OBJSHDIR = Obj_shared_$@ @@ -63,11 +63,11 @@ PACKLIB = compress gpu kim kokkos latte message mpiio mscg poems \ python voronoi \ user-adios user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \ user-netcdf user-plumed user-qmmm user-quip user-scafacos \ - user-smd user-vtk + user-smd user-vtk user-mesont PACKSYS = compress mpiio python user-lb -PACKINT = gpu kokkos message poems user-atc user-awpmd user-colvars +PACKINT = gpu kokkos message poems user-atc user-awpmd user-colvars user-mesont PACKEXT = kim latte mscg voronoi \ user-adios user-h5md user-molfile user-netcdf user-plumed user-qmmm user-quip \ @@ -75,13 +75,18 @@ PACKEXT = kim latte mscg voronoi \ PACKALL = $(PACKAGE) $(PACKUSER) -PACKAGEUC = $(shell echo $(PACKAGE) | tr a-z A-Z) -PACKUSERUC = $(shell echo $(PACKUSER) | tr a-z A-Z) +# Helper GNU make function for conversion to upper case without using shell commands +uppercase_TABLE:=a,A b,B c,C d,D e,E f,F g,G h,H i,I j,J k,K l,L m,M n,N o,O p,P q,Q r,R s,S t,T u,U v,V w,W x,X y,Y z,Z +uppercase_internal=$(if $1,$$(subst $(firstword $1),$(call uppercase_internal,$(wordlist 2,$(words $1),$1),$2)),$2) +uppercase=$(eval uppercase_RESULT:=$(call uppercase_internal,$(uppercase_TABLE),$1))$(uppercase_RESULT) -YESDIR = $(shell echo $(@:yes-%=%) | tr a-z A-Z) -NODIR = $(shell echo $(@:no-%=%) | tr a-z A-Z) -LIBDIR = $(shell echo $(@:lib-%=%)) -LIBUSERDIR = $(shell echo $(@:lib-user-%=%)) +PACKAGEUC = $(call uppercase,$(PACKAGE)) +PACKUSERUC = $(call uppercase,$(PACKUSER)) + +YESDIR = $(call uppercase,$(@:yes-%=%)) +NODIR = $(call uppercase,$(@:no-%=%)) +LIBDIR = $($(@:lib-%=%)) +LIBUSERDIR = $($(@:lib-user-%=%)) # List of all targets diff --git a/src/USER-MESONT/Install.sh b/src/USER-MESONT/Install.sh new file mode 100644 index 0000000000..6e51bfae64 --- /dev/null +++ b/src/USER-MESONT/Install.sh @@ -0,0 +1,67 @@ +# Install/unInstall package files in LAMMPS +# mode = 0/1/2 for uninstall/install/update + +mode=$1 + +# enforce using portable C locale +LC_ALL=C +export LC_ALL + +# arg1 = file, arg2 = file it depends on + +action () { + if (test $mode = 0) then + rm -f ../$1 + elif (! cmp -s $1 ../$1) then + if (test -z "$2" || test -e ../$2) then + cp $1 .. + if (test $mode = 2) then + echo " updating src/$1" + fi + fi + elif (test -n "$2") then + if (test ! -e ../$2) then + rm -f ../$1 + fi + fi +} + +# all package files with no dependencies + +for file in *.cpp *.h; do + test -f ${file} && action $file +done + +# edit 2 Makefile.package files to include/exclude package info + +if (test $1 = 1) then + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*mesont[^ \t]* //' ../Makefile.package + sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/mesont |' ../Makefile.package + sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/mesont |' ../Makefile.package + sed -i -e 's|^PKG_LIB =[ \t]*|&-lmesont |' ../Makefile.package + sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(mesont_SYSINC) |' ../Makefile.package + sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(mesont_SYSLIB) |' ../Makefile.package + sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(mesont_SYSPATH) |' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^include.*mesont.*$/d' ../Makefile.package.settings + # multiline form needed for BSD sed on Macs + sed -i -e '4 i \ +include ..\/..\/lib\/mesont\/Makefile.lammps +' ../Makefile.package.settings + fi + +elif (test $1 = 0) then + + if (test -e ../Makefile.package) then + sed -i -e 's/[^ \t]*mesont[^ \t]* //' ../Makefile.package + fi + + if (test -e ../Makefile.package.settings) then + sed -i -e '/^include.*mesont.*$/d' ../Makefile.package.settings + fi + +fi diff --git a/src/USER-MESONT/README b/src/USER-MESONT/README new file mode 100644 index 0000000000..8f481d9859 --- /dev/null +++ b/src/USER-MESONT/README @@ -0,0 +1,89 @@ +USER-MESONT is a LAMMPS package for simulation of nanomechanics of carbon +nanotubes (CNTs). The model is based on a coarse-grained representation +of CNTs as "flexible cylinders" consisting of a variable number of +segments. Internal interactions within a CNT and the van der Waals +interaction between the tubes are described by a mesoscopic force +field designed and parameterized based on the results of atomic-level +molecular dynamics simulations. The description of the force field +is provided in the papers listed below. + +-- + +This package was created by Maxim Shugaev (mvs9t@virginia.edu) +at the University of Virginia. +The Fortran library implementing basic level functions describing stretching, +bending, and intertube components of the mesoscopic CNT force field, used +by this package is developed by Alexey N. Volkov (avolkov1@ua.edu) +at the University of Alabama. + +-- + +The following commands are contained in this package: + +atom_style mesont + This command enables mesont atom_style containing variables used for + further commands in USER-MESONT. + +pair_style mesont/tpm cut table_path BendingMode TPMType + This command activates a pair_style describing CNT mesoscopic tubular + potential model (TPM) force field. "cut" is cutoff distance that should + be set to be at least max(2.0*L, sqrt(L^2/2 + (2.0*R + Tcut)^2)), + where L is the maximum segment length, R is the maximum tube radius, + and Tcut = 10.2 A is the maximum distance between surfaces of interacting + segments. However, the recommended cutoff is 3L. + +compute mesont + This command allows evaluation of per atom and total values of stretching, + bending, and intertube interaction components of energies. Use the following + flags: 'estretch', 'ebend', 'etube'. + +-- + +References: + +L. V. Zhigilei, C. Wei, and D. Srivastava, Mesoscopic model for dynamic +simulations of carbon nanotubes, Phys. Rev. B 71, 165417, 2005. + +A. N. Volkov and L. V. Zhigilei, Structural stability of carbon nanotube +films: The role of bending buckling, ACS Nano 4, 6187-6195, 2010. + +A. N. Volkov, K. R. Simov, and L. V. Zhigilei, Mesoscopic model for simulation +of CNT-based materials, Proceedings of the ASME International Mechanical +Engineering Congress and Exposition (IMECE2008), ASME paper IMECE2008-68021, +2008. + +A. N. Volkov and L. V. Zhigilei, Mesoscopic interaction potential for carbon +nanotubes of arbitrary length and orientation, J. Phys. Chem. C 114, 5513-5531, +2010. + +B. K. Wittmaack, A. H. Banna, A. N. Volkov, L. V. Zhigilei, Mesoscopic +modeling of structural self-organization of carbon nanotubes into vertically +aligned networks of nanotube bundles, Carbon 130, 69-86, 2018. + +B. K. Wittmaack, A. N. Volkov, L. V. Zhigilei, Mesoscopic modeling of the +uniaxial compression and recovery of vertically aligned carbon nanotube +forests, Compos. Sci. Technol. 166, 66-85, 2018. + +B. K. Wittmaack, A. N. Volkov, L. V. Zhigilei, Phase transformation as the +mechanism of mechanical deformation of vertically aligned carbon nanotube +arrays: Insights from mesoscopic modeling, Carbon 143, 587-597, 2019. + +A. N. Volkov and L. V. Zhigilei, Scaling laws and mesoscopic modeling of +thermal conductivity in carbon nanotube materials, Phys. Rev. Lett. 104, +215902, 2010. + +A. N. Volkov, T. Shiga, D. Nicholson, J. Shiomi, and L. V. Zhigilei, Effect +of bending buckling of carbon nanotubes on thermal conductivity of carbon +nanotube materials, J. Appl. Phys. 111, 053501, 2012. + +A. N. Volkov and L. V. Zhigilei, Heat conduction in carbon nanotube materials: +Strong effect of intrinsic thermal conductivity of carbon nanotubes, Appl. +Phys. Lett. 101, 043113, 2012. + +W. M. Jacobs, D. A. Nicholson, H. Zemer, A. N. Volkov, and L. V. Zhigilei, +Acoustic energy dissipation and thermalization in carbon nanotubes: Atomistic +modeling and mesoscopic description, Phys. Rev. B 86, 165414, 2012. + +A. N. Volkov and A. H. Banna, Mesoscopic computational model of covalent +cross-links and mechanisms of load transfer in cross-linked carbon nanotube +films with continuous networks of bundles, Comp. Mater. Sci. 176, 109410, 2020. diff --git a/src/USER-MESONT/atom_vec_mesont.cpp b/src/USER-MESONT/atom_vec_mesont.cpp new file mode 100644 index 0000000000..a113433eed --- /dev/null +++ b/src/USER-MESONT/atom_vec_mesont.cpp @@ -0,0 +1,49 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#include "atom_vec_mesont.h" +#include "atom.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecMesoNT::AtomVecMesoNT(LAMMPS *lmp) : AtomVec(lmp) +{ + molecular = 0; + mass_type = 1; + + atom->mesont_flag = 1; + + // strings with peratom variables to include in each AtomVec method + // strings cannot contain fields in corresponding AtomVec default strings + // order of fields in a string does not matter + // except: fields_data_atom & fields_data_vel must match data file + + fields_grow = (char *) "rmass radius length buckling bond_nt molecule"; + fields_copy = (char *) "rmass radius length buckling bond_nt molecule"; + fields_comm = (char *) ""; + fields_comm_vel = (char *) ""; + fields_reverse = (char *) ""; + fields_border = (char *) "rmass radius length buckling bond_nt molecule"; + fields_border_vel = (char *) "rmass radius length buckling bond_nt molecule"; + fields_exchange = (char *) "rmass radius length buckling bond_nt molecule"; + fields_restart = (char *) "rmass radius length buckling bond_nt molecule"; + fields_create = (char *) "rmass radius length buckling bond_nt molecule"; + fields_data_atom = (char *) "id molecule type bond_nt rmass radius length buckling x"; + fields_data_vel = (char *) "id v"; + + setup_fields(); +} diff --git a/src/USER-MESONT/atom_vec_mesont.h b/src/USER-MESONT/atom_vec_mesont.h new file mode 100644 index 0000000000..e7de8c7d40 --- /dev/null +++ b/src/USER-MESONT/atom_vec_mesont.h @@ -0,0 +1,41 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(mesont,AtomVecMesoNT) + +#else + +#ifndef LMP_ATOM_VEC_MESONT_H +#define LMP_ATOM_VEC_MESONT_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecMesoNT : public AtomVec { + public: + AtomVecMesoNT(class LAMMPS *); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ diff --git a/src/USER-MESONT/compute_mesont.cpp b/src/USER-MESONT/compute_mesont.cpp new file mode 100644 index 0000000000..397b071a1b --- /dev/null +++ b/src/USER-MESONT/compute_mesont.cpp @@ -0,0 +1,156 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#include "compute_mesont.h" +#include +#include "atom.h" +#include "update.h" +#include "comm.h" +#include "force.h" +#include "modify.h" +#include "memory.h" +#include "error.h" +#include "pair.h" +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +ComputeMesoNT::ComputeMesoNT(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), energy(NULL) { + if (narg != 4) error->all(FLERR,"Illegal compute mesont command"); + std::string ctype = arg[3]; + if (ctype == "estretch") compute_type = ES; + else if (ctype == "ebend") compute_type = EB; + else if (ctype == "etube") compute_type = ET; + else error->all(FLERR,"Illegal compute mesont command"); + + peratom_flag = 1; + size_peratom_cols = 0; + peatomflag = 1; + timeflag = 1; + comm_reverse = 1; + extscalar = 1; + scalar_flag = 1; + nmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +ComputeMesoNT::~ComputeMesoNT() { + memory->destroy(energy); +} + +/* ---------------------------------------------------------------------- */ + +double ComputeMesoNT::compute_scalar() { + invoked_scalar = update->ntimestep; + if (update->eflag_global != invoked_scalar) + error->all(FLERR,"Energy was not tallied on needed timestep"); + + int i; + double* ptr = NULL; + if (compute_type == ES) + ptr = static_cast(force->pair->extract("mesonttpm_Es_tot",i)); + else if (compute_type == EB) + ptr = static_cast(force->pair->extract("mesonttpm_Eb_tot",i)); + else if (compute_type == ET) + ptr = static_cast(force->pair->extract("mesonttpm_Et_tot",i)); + else error->all(FLERR,"Illegal compute mesont command"); + + if (!ptr) error->all(FLERR, + "compute mesont is allowed only with mesont/tpm pair style"); + MPI_Allreduce(ptr,&scalar,1,MPI_DOUBLE,MPI_SUM,world); + + return scalar; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeMesoNT::compute_peratom() { + invoked_peratom = update->ntimestep; + if (update->eflag_atom != invoked_peratom) + error->all(FLERR,"Per-atom energy was not tallied on needed timestep"); + + // grow local energy array if necessary + // needs to be atom->nmax in length + if (atom->nmax > nmax) { + memory->destroy(energy); + nmax = atom->nmax; + memory->create(energy,nmax,"mesont_Eb:energy"); + vector_atom = energy; + } + + // npair includes ghosts if newton_bond is set + // ntotal includes ghosts if either newton flag is set + int nlocal = atom->nlocal; + int npair = nlocal; + if (force->newton) npair += atom->nghost; + int ntotal = nlocal; + if (force->newton) ntotal += atom->nghost; + int i; + // clear local energy array + for (int i = 0; i < ntotal; i++) energy[i] = 0.0; + double* ptr = NULL; + if (compute_type == ES) + ptr = static_cast(force->pair->extract("mesonttpm_Es",i)); + else if (compute_type == EB) + ptr = static_cast(force->pair->extract("mesonttpm_Eb",i)); + else if (compute_type == ET) + ptr = static_cast(force->pair->extract("mesonttpm_Et",i)); + else error->all(FLERR,"Illegal compute mesont command"); + + if (ptr) for (i = 0; i < npair; i++) energy[i] += ptr[i]; + else error->all(FLERR, + "compute mesont is allowed only with mesont/tpm pair style"); + + // communicate ghost energy between neighbor procs + if (force->newton) comm->reverse_comm_compute(this); + + // zero energy of atoms not in group + // only do this after comm since ghost contributions must be included + int *mask = atom->mask; + for (int i = 0; i < nlocal; i++) + if (!(mask[i] & groupbit)) energy[i] = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +int ComputeMesoNT::pack_reverse_comm(int n, int first, double *buf) { + int m = 0; + int last = first + n; + for (int i = first; i < last; i++) buf[m++] = energy[i]; + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeMesoNT::unpack_reverse_comm(int n, int *list, double *buf) { + int m = 0; + for (int i = 0; i < n; i++) { + int j = list[i]; + energy[j] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double ComputeMesoNT::memory_usage() { + double bytes = nmax * sizeof(double); + return bytes; +} diff --git a/src/USER-MESONT/compute_mesont.h b/src/USER-MESONT/compute_mesont.h new file mode 100644 index 0000000000..e7165230a4 --- /dev/null +++ b/src/USER-MESONT/compute_mesont.h @@ -0,0 +1,67 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(mesont,ComputeMesoNT) + +#else + +#ifndef LMP_COMPUTE_MESONT_ATOM_H +#define LMP_COMPUTE_MESONT_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeMesoNT : public Compute { + public: + ComputeMesoNT(class LAMMPS *, int, char **); + ~ComputeMesoNT(); + void init() {} + void compute_peratom(); + double compute_scalar(); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + double memory_usage(); + + private: + int nmax; + double *energy; + + enum ComputeType {ES, EB, ET}; + ComputeType compute_type; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal compute mesont command + +Incorrect argument list in the compute init. + +E: Per-atom energy was not tallied on needed timestep + +UNSPECIFIED. + +E: compute mesont is allowed only with mesont/tpm pair style + +Use mesont pair style. + +*/ diff --git a/src/USER-MESONT/export_mesont.h b/src/USER-MESONT/export_mesont.h new file mode 100644 index 0000000000..08a5be21b5 --- /dev/null +++ b/src/USER-MESONT/export_mesont.h @@ -0,0 +1,47 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#ifdef __cplusplus +extern "C" { +#endif + // see ExportCNT.f90 in lib/mesont for function details + void mesont_lib_TPBInit(); + void mesont_lib_TPMInit(const int& M, const int& N); + void mesont_lib_SetTablePath(const char* TPMFile, const int& N); + + void mesont_lib_InitCNTPotModule(const int& STRModel, const int& STRParams, + const int& YMType, const int& BNDModel, const double& Rref); + + double mesont_lib_get_R(); + + void mesont_lib_TubeStretchingForceField(double& U1, double& U2, double* F1, + double* F2, double* S1, double* S2, const double* X1, const double* X2, + const double& R12, const double& L12); + + void mesont_lib_TubeBendingForceField(double& U1, double& U2, double& U3, + double* F1, double* F2, double* F3, double* S1, double* S2, double* S3, + const double* X1, const double* X2, const double* X3, const double& R123, + const double& L123, int& BBF2 ); + + void mesont_lib_SegmentTubeForceField(double& U1, double& U2, double *U, + double* F1, double* F2, double* F, double* Fe, double* S1, double* S2, + double* S, double* Se, const double* X1, const double* X2, + const double& R12, const int& N, const double* X, const double* Xe, + const int* BBF, const double& R, const int& E1, const int& E2, + const int& Ee, const int& TPMType); + +#ifdef __cplusplus +} +#endif diff --git a/src/USER-MESONT/pair_mesont_tpm.cpp b/src/USER-MESONT/pair_mesont_tpm.cpp new file mode 100644 index 0000000000..d46fcad813 --- /dev/null +++ b/src/USER-MESONT/pair_mesont_tpm.cpp @@ -0,0 +1,797 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#include "pair_mesont_tpm.h" +#include "export_mesont.h" + +#include +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "memory.h" +#include "error.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" + +#include +#include +#include +#include +#include +#include +#include + +using namespace LAMMPS_NS; + +//since LAMMPS is compiled with C++ 2003, define a substitution for std::array +template +class array2003{ +public: + T& operator[] (int idx){ return data[idx];}; + const T& operator[] (int idx) const{ return data[idx];}; +private: + T data[N]; +}; + + +class MESONTList { +public: + MESONTList(const Atom* atom, const NeighList* nblist, double rc2); + ~MESONTList() {}; + //list of segments + const std::vector >& get_segments() const; + //list of triplets + const std::vector >& get_triplets() const; + //list of neighbor chains [start,end] for segments + //(use idx() to get real indexes) + const std::vector > >& get_nbs() const; + //convert idx from sorted representation to real idx + int get_idx(int idx) const; + //return list of indexes for conversion from sorted representation + const std::vector& get_idx_list() const; + //convert idx from real idx to sorted representation + int get_idxb(int idx) const; + //return list of indexes for conversion to sorted representation + const std::vector& get_idxb_list() const; + //check if the node is the end of the tube + bool is_end(int idx) const; + + array2003 get_segment(int idx) const; + array2003 get_triplet(int idx) const; + + static const int cnt_end = -1; + static const int domain_end = -2; + static const int not_cnt = -3; +private: + std::vector > chain_list, segments; + std::vector > triplets; + std::vector > > nb_chains; + std::vector index_list, index_list_b; +}; + +//============================================================================= + +inline const std::vector > > & + MESONTList::get_nbs() const { + return nb_chains; +} + +inline int MESONTList::get_idx(int idx) const { + return index_list[idx]; +} + +inline const std::vector& MESONTList::get_idx_list() const { + return index_list; +}; + + +inline int MESONTList::get_idxb(int idx) const { + return index_list_b[idx]; +} + +inline const std::vector& MESONTList::get_idxb_list() const { + return index_list_b; +}; + +inline const std::vector > & MESONTList::get_segments() + const { + return segments; +} + +inline const std::vector > & MESONTList::get_triplets() + const { + return triplets; +} + +inline array2003 MESONTList::get_segment(int idx) const { + array2003 result; + result[0] = chain_list[idx][0]; + result[1] = idx; + return result; +} + +inline array2003 MESONTList::get_triplet(int idx) const { + array2003 result; + result[0] = chain_list[idx][0]; + result[1] = idx; + result[2] = chain_list[idx][1]; + return result; +} + +inline bool MESONTList::is_end(int idx) const { + return chain_list[idx][0] == cnt_end || chain_list[idx][1] == cnt_end; +}; + +template +void vector_union(std::vector& v1, std::vector& v2, + std::vector& merged) { + std::sort(v1.begin(), v1.end()); + std::sort(v2.begin(), v2.end()); + merged.reserve(v1.size() + v2.size()); + typename std::vector::iterator it1 = v1.begin(); + typename std::vector::iterator it2 = v2.begin(); + + while (it1 != v1.end() && it2 != v2.end()) { + if (*it1 < *it2) { + if (merged.empty() || merged.back() < *it1) merged.push_back(*it1); + ++it1; + } + else { + if (merged.empty() || merged.back() < *it2) merged.push_back(*it2); + ++it2; + } + } + while (it1 != v1.end()) { + if (merged.empty() || merged.back() < *it1) merged.push_back(*it1); + ++it1; + } + + while (it2 != v2.end()) { + if (merged.empty() || merged.back() < *it2) merged.push_back(*it2); + ++it2; + } +} + +MESONTList::MESONTList(const Atom* atom, const NeighList* nblist, double /* rc2 */){ + if (atom == NULL || nblist == NULL) return; + //number of local atoms at the node + int nlocal = atom->nlocal; + //total number of atoms in the node and ghost shell + int nall = nblist->inum + nblist->gnum; + int ntot = atom->nlocal + atom->nghost; + tagint* const g_id = atom->tag; + tagint** const bonds = atom->bond_nt; + tagint* const chain_id = atom->molecule; + int* ilist = nblist->ilist; + + //convert bonds to local id representation + array2003 tmp_arr; + tmp_arr[0] = not_cnt; tmp_arr[1] = not_cnt; + chain_list.resize(ntot, tmp_arr); + for (int ii = 0; ii < nall; ii++) { + int i = ilist[ii]; + chain_list[i][0] = domain_end; + chain_list[i][1] = domain_end; + } + for (int ii = 0; ii < nall; ii++) { + int i = ilist[ii]; + int nnb = nblist->numneigh[i]; + for (int m = 0; m < 2; m++) + if (bonds[i][m] == cnt_end) chain_list[i][m] = cnt_end; + for (int j = 0; j < nnb; j++) { + int nb = nblist->firstneigh[i][j]; + if (bonds[i][0] == g_id[nb]){ + chain_list[i][0] = nb; + chain_list[nb][1] = i; + break; + } + } + } + + //reorder chains: index list + //list of indexes for conversion FROM reordered representation + index_list.reserve(nall); + index_list_b.resize(ntot, -1); // convert index TO reordered representation + for (int i = 0; i < ntot; i++) { + if (chain_list[i][0] == cnt_end || chain_list[i][0] == domain_end) { + index_list.push_back(i); + index_list_b[i] = index_list.size() - 1; + int idx = i; + while (1) { + idx = chain_list[idx][1]; + if (idx == cnt_end || idx == domain_end) break; + else index_list.push_back(idx); + index_list_b[idx] = index_list.size() - 1; + } + } + } + + //segment list + for (int i = 0; i < nlocal; i++) { + if (chain_list[i][0] == not_cnt) continue; + if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && + g_id[i] < g_id[chain_list[i][0]]){ + array2003 tmp_c; + tmp_c[0] = i; tmp_c[1] = chain_list[i][0]; + segments.push_back(tmp_c); + } + if (chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end && + g_id[i] < g_id[chain_list[i][1]]){ + array2003 tmp_c; + tmp_c[0] = i; tmp_c[1] = chain_list[i][1]; + segments.push_back(tmp_c); + } + } + int nbonds = segments.size(); + + //triplets + for (int i = 0; i < nlocal; i++){ + if (chain_list[i][0] == not_cnt) continue; + if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && + chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end) + triplets.push_back(get_triplet(i)); + } + + //segment neighbor list + nb_chains.resize(nbonds); + std::vector nb_list_i[2], nb_list; + for (int i = 0; i < nbonds; i++) { + //union of nb lists + for (int m = 0; m < 2; m++) { + nb_list_i[m].resize(0); + int idx = segments[i][m]; + if (idx >= nlocal) continue; + int nnb = nblist->numneigh[idx]; + for (int j = 0; j < nnb; j++) { + int jdx = nblist->firstneigh[idx][j]; + //no self interactions for nbs within the same tube + if (chain_id[jdx] == chain_id[idx] && + std::abs(index_list_b[idx] - index_list_b[jdx]) <= 5) continue; + nb_list_i[m].push_back(index_list_b[jdx]); + } + } + vector_union(nb_list_i[0], nb_list_i[1], nb_list); + + int nnb = nb_list.size(); + if (nnb > 0) { + int idx_s = nb_list[0]; + for (int j = 0; j < nnb; j++) { + //if nodes are not continuous in the sorted representation + //or represent chain ends, create a new neighbor chain + int idx_next = chain_list[index_list[nb_list[j]]][1]; + if ((j == nnb - 1) || (nb_list[j] + 1 != nb_list[j+1]) || + (idx_next == cnt_end) || (idx_next == domain_end)) { + array2003 chain; + chain[0] = idx_s; + chain[1] = nb_list[j]; + //make sure that segments having at least one node + //in the neighbor list are included + int idx0 = index_list[chain[0]]; // real id of the ends + int idx1 = index_list[chain[1]]; + if (chain_list[idx0][0] != cnt_end && + chain_list[idx0][0] != domain_end) chain[0] -= 1; + if (chain_list[idx1][1] != cnt_end && + chain_list[idx1][1] != domain_end) chain[1] += 1; + if(chain[0] != chain[1]) nb_chains[i].push_back(chain); + idx_s = (j == nnb - 1) ? -1 : nb_list[j + 1]; + } + } + } + nb_list.resize(0); + } +} + +/* ---------------------------------------------------------------------- */ + +// the cutoff distance between walls of tubes +static const double TPBRcutoff = 3.0*3.4; +int PairMESONTTPM::instance_count = 0; +/* ---------------------------------------------------------------------- */ + +PairMESONTTPM::PairMESONTTPM(LAMMPS *lmp) : Pair(lmp) { + writedata=1; + BendingMode = 0; // Harmonic bending model + TPMType = 0; // Inter-tube segment-segment interaction + tab_path = NULL; + tab_path_length = 0; + + eatom_s = NULL; + eatom_b = NULL; + eatom_t = NULL; + instance_count++; + if(instance_count > 1) error->all(FLERR, + "only a single instance of mesont/tpm pair style can be created"); +} + +/* ---------------------------------------------------------------------- */ + +PairMESONTTPM::~PairMESONTTPM() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + + memory->destroy(eatom_s); + memory->destroy(eatom_b); + memory->destroy(eatom_t); + } + instance_count--; + if (tab_path != NULL) memory->destroy(tab_path); +} + +/* ---------------------------------------------------------------------- */ + +void PairMESONTTPM::compute(int eflag, int vflag){ + ev_init(eflag,vflag); + //total number of atoms in the node and ghost shell + int nall = list->inum + list->gnum; + int ntot = atom->nlocal + atom->nghost; + int newton_pair = force->newton_pair; + if(!newton_pair) + error->all(FLERR,"Pair style mesont/tpm requires newton pair on"); + + double **x = atom->x; + double **f = atom->f; + double *r = atom->radius; + double *l = atom->length; + int *buckling = atom->buckling; + tagint *g_id = atom->tag; + + //check if cutoff is chosen correctly + double RT = mesont_lib_get_R(); + double Lmax = 0.0; + for (int ii = 0; ii < list->inum; ii++) { + int i = list->ilist[ii]; + if (Lmax < l[i]) Lmax = l[i]; + } + double Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + + std::pow((2.0*RT + TPBRcutoff),2))); + if (cut_global < Rcut_min){ + std::stringstream err; + err << "The selected cutoff is too small for the current system : " << + "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << + ", Rcut_min = " << Rcut_min; + error->all(FLERR, err.str().c_str()); + } + + //generate bonds and chain nblist + MESONTList ntlist(atom, list, cut_global*cut_global); + + //reorder data to make it contiguous within tubes + //and compatible with Fortran functions + std::vector x_sort(3*nall), f_sort(3*nall), s_sort(9*nall); + std::vector u_ts_sort(nall), u_tb_sort(nall), u_tt_sort(nall); + std::vector b_sort(nall); + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + for (int j = 0; j < 3; j++) x_sort[3*i+j] = x[idx][j]; + b_sort[i] = buckling[idx]; + } + + //bending potential + int n_triplets = ntlist.get_triplets().size(); + for (int i = 0; i < n_triplets; i++) { + const array2003& t = ntlist.get_triplets()[i]; + //idx of nodes of a triplet in sorted representation + int idx_s0 = ntlist.get_idxb(t[0]); + int idx_s1 = ntlist.get_idxb(t[1]); + int idx_s2 = ntlist.get_idxb(t[2]); + + double* X1 = &(x_sort[3*idx_s0]); + double* X2 = &(x_sort[3*idx_s1]); + double* X3 = &(x_sort[3*idx_s2]); + double& U1b = u_tb_sort[idx_s0]; + double& U2b = u_tb_sort[idx_s1]; + double& U3b = u_tb_sort[idx_s2]; + double* F1 = &(f_sort[3*idx_s0]); + double* F2 = &(f_sort[3*idx_s1]); + double* F3 = &(f_sort[3*idx_s2]); + double* S1 = &(s_sort[9*idx_s0]); + double* S2 = &(s_sort[9*idx_s1]); + double* S3 = &(s_sort[9*idx_s2]); + double& R123 = r[t[1]]; + double& L123 = l[t[1]]; + int& BBF2 = b_sort[idx_s1]; + + mesont_lib_TubeBendingForceField(U1b, U2b, U3b, F1, F2, F3, S1, S2, S3, + X1, X2, X3, R123, L123, BBF2); + } + + //share new values of buckling + if (BendingMode == 1){ + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + buckling[idx] = b_sort[i]; + } + comm->forward_comm_pair(this); + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + b_sort[i] = buckling[idx]; + } + } + + //segment-segment and segment-tube interactions + int n_segments = ntlist.get_segments().size(); + double Rmax = 0.0; + Lmax = 0.0; + for (int i = 0; i < n_segments; i++) { + const array2003& s = ntlist.get_segments()[i]; + //idx of a segment end 1 in sorted representation + int idx_s0 = ntlist.get_idxb(s[0]); + //idx of a segment end 2 in sorted representation + int idx_s1 = ntlist.get_idxb(s[1]); + double* X1 = &(x_sort[3*idx_s0]); + double* X2 = &(x_sort[3*idx_s1]); + double length = std::sqrt(std::pow(X1[0]-X2[0],2) + + std::pow(X1[1]-X2[1],2) + std::pow(X1[2]-X2[2],2)); + if (length > Lmax) Lmax = length; + double& U1t = u_tt_sort[idx_s0]; + double& U2t = u_tt_sort[idx_s1]; + double& U1s = u_ts_sort[idx_s0]; + double& U2s = u_ts_sort[idx_s1]; + double* F1 = &(f_sort[3*idx_s0]); + double* F2 = &(f_sort[3*idx_s1]); + double* S1 = &(s_sort[9*idx_s0]); + double* S2 = &(s_sort[9*idx_s1]); + double R12 = r[s[0]]; if (R12 > Rmax) Rmax = R12; + if (std::abs(R12 - RT) > 1e-3) + error->all(FLERR,"Inconsistent input and potential table"); + //assume that the length of the segment is defined by the node with + //smallest global id + double L12 = (g_id[s[0]] > g_id[s[1]]) ? l[s[1]] : l[s[0]]; + mesont_lib_TubeStretchingForceField(U1s, U2s, F1, F2, S1, S2, X1, X2, + R12, L12); + + for (int nc = 0; nc < (int)ntlist.get_nbs()[i].size(); nc++){ + //id of the beginning and end of the chain in the sorted representation + const array2003& chain = ntlist.get_nbs()[i][nc]; + int N = chain[1] - chain[0] + 1; //number of elements in the chain + int end1 = ntlist.get_idx(chain[0]); //chain ends (real representation) + int end2 = ntlist.get_idx(chain[1]); + double* X = &(x_sort[3*chain[0]]); + double* Ut = &(u_tt_sort[chain[0]]); + double* F = &(f_sort[3*chain[0]]); + double* S = &(s_sort[9*chain[0]]); + double R = r[end1]; + int* BBF = &(b_sort[chain[0]]); + int E1 = ntlist.is_end(end1); + int E2 = ntlist.is_end(end2); + + int Ee = 0; + double* Xe = X; double* Fe = F; double* Se = S; + if (!E1 && ntlist.get_triplet(end1)[0] != MESONTList::domain_end && + ntlist.get_triplet(ntlist.get_triplet(end1)[0])[0] == + MESONTList::cnt_end){ + Ee = 1; + int idx = ntlist.get_idxb(ntlist.get_triplet(end1)[0]); + Xe = &(x_sort[3*idx]); + Fe = &(f_sort[3*idx]); + Se = &(s_sort[9*idx]); + } + else if (!E2 && ntlist.get_triplet(end2)[2] != MESONTList::domain_end && + ntlist.get_triplet(ntlist.get_triplet(end2)[2])[2] == + MESONTList::cnt_end){ + Ee = 2; + int idx = ntlist.get_idxb(ntlist.get_triplet(end2)[2]); + Xe = &(x_sort[3*idx]); + Fe = &(f_sort[3*idx]); + Se = &(s_sort[9*idx]); + } + + mesont_lib_SegmentTubeForceField(U1t, U2t, Ut, F1, F2, F, Fe, S1, S2, S, + Se, X1, X2, R12, N, X, Xe, BBF, R, E1, E2, Ee, TPMType); + } + } + + //check if cutoff is chosen correctly + Rcut_min = std::max(2.0*Lmax, std::sqrt(0.5*Lmax*Lmax + + std::pow((2.0*Rmax + TPBRcutoff),2))); + if (cut_global < Rcut_min){ + std::stringstream err; + err << "The selected cutoff is too small for the current system : " << + "L_max = " << Lmax << ", R_max = " << RT << ", Rc = " << cut_global << + ", Rcut_min = " << Rcut_min; + error->all(FLERR, err.str().c_str()); + } + + // set per atom values and accumulators + // reallocate per-atom arrays if necessary + if (atom->nmax > maxeatom) { + maxeatom = atom->nmax; + memory->destroy(eatom); + memory->create(eatom,comm->nthreads*maxeatom,"pair:eatom"); + memory->destroy(eatom_s); + memory->create(eatom_s,comm->nthreads*maxeatom,"pair:eatom_s"); + memory->destroy(eatom_b); + memory->create(eatom_b,comm->nthreads*maxeatom,"pair:eatom_b"); + memory->destroy(eatom_t); + memory->create(eatom_t,comm->nthreads*maxeatom,"pair:eatom_t"); + } + + if (atom->nmax > maxvatom) { + maxvatom = atom->nmax; + memory->destroy(vatom); + memory->create(vatom,comm->nthreads*maxvatom,6,"pair:vatom"); + } + + // zero accumulators + eng_vdwl = 0.0; energy_s = 0.0; + energy_b = 0.0; energy_t = 0.0; + for (int i = 0; i < 6; i++) virial[i] = 0.0; + for (int i = 0; i < ntot; i++){ + eatom[i] = 0.0; eatom_s[i] = 0.0; + eatom_b[i] = 0.0; eatom_t[i] = 0.0; + } + for (int i = 0; i < ntot; i++) + for (int j = 0; j < 6; j++) vatom[i][j] = 0.0; + + //convert from sorted representation + for (int i = 0; i < nall; i++){ + int idx = ntlist.get_idx(i); + for (int j = 0; j < 3; j++) f[idx][j] += f_sort[3*i+j]; + eatom_s[idx] = u_ts_sort[i]; + eatom_b[idx] = u_tb_sort[i]; + eatom_t[idx] = u_tt_sort[i]; + eatom[idx] = u_ts_sort[i] + u_tb_sort[i] + u_tt_sort[i]; + energy_s += u_ts_sort[i]; + energy_b += u_tb_sort[i]; + energy_t += u_tt_sort[i]; + vatom[idx][0] = s_sort[9*i+0]; //xx + vatom[idx][1] = s_sort[9*i+4]; //yy + vatom[idx][2] = s_sort[9*i+8]; //zz + vatom[idx][3] = s_sort[9*i+1]; //xy + vatom[idx][4] = s_sort[9*i+2]; //xz + vatom[idx][5] = s_sort[9*i+5]; //yz + for (int j = 0; j < 6; j++) virial[j] += vatom[idx][j]; + buckling[idx] = b_sort[i]; + } + eng_vdwl = energy_s + energy_b + energy_t; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairMESONTTPM::allocate(){ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cut,n+1,n+1,"pair:cut"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairMESONTTPM::settings(int narg, char **arg){ + if ((narg == 0) || (narg > 4)) + error->all(FLERR,"Illegal pair_style command"); + cut_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + cut[i][j] = cut_global; + } + std::string TPMAFile = (narg > 1) ? arg[1] : "MESONT-TABTP.xrs"; + tab_path_length = TPMAFile.length(); + if (tab_path != NULL) memory->destroy(tab_path); + //c_str returns '\0' terminated string + memory->create(tab_path,tab_path_length+1,"pair:path"); + std::memcpy(tab_path, TPMAFile.c_str(), tab_path_length+1); + mesont_lib_SetTablePath(tab_path, tab_path_length); + + if (narg > 2) { + BendingMode = force->numeric(FLERR,arg[2]); + if ((BendingMode < 0) || (BendingMode > 1)) + error->all(FLERR,"Incorrect BendingMode"); + } + if (narg > 3) { + TPMType = force->numeric(FLERR,arg[3]); + if ((TPMType < 0) || (TPMType > 1)) + error->all(FLERR,"Incorrect TPMType"); + } + + mesont_lib_TPBInit(); + int M, N; + std::ifstream in(TPMAFile); + if (!in.is_open()) error->all(FLERR,"Incorrect table path"); + std::string tmp; + std::getline(in,tmp); + std::getline(in,tmp); + std::getline(in,tmp); + in >> M >> N; + in.close(); + mesont_lib_TPMInit(M, N); + mesont_lib_InitCNTPotModule(1, 3, 0, BendingMode, mesont_lib_get_R()); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairMESONTTPM::coeff(int narg, char **arg){ + if ((narg < 2) || (narg > 3)) + error->all(FLERR,"Incorrect args for pair coefficients"); + + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double cut_one = cut_global; + if (narg == 3) cut_one = force->numeric(FLERR,arg[2]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairMESONTTPM::init_one(int i, int j){ + if (setflag[i][j] == 0) { + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + } + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_restart(FILE *fp){ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&cut[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMESONTTPM::read_restart(FILE *fp){ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&cut[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_restart_settings(FILE *fp){ + fwrite(&BendingMode,sizeof(int),1,fp); + fwrite(&TPMType,sizeof(int),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&tab_path_length,sizeof(int),1,fp); + fwrite(tab_path,tab_path_length+1,1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairMESONTTPM::read_restart_settings(FILE *fp){ + int me = comm->me; + if (me == 0) { + fread(&BendingMode,sizeof(int),1,fp); + fread(&TPMType,sizeof(int),1,fp); + fread(&cut_global,sizeof(double),1,fp); + fread(&tab_path_length,sizeof(int),1,fp); + } + MPI_Bcast(&BendingMode,1,MPI_INT,0,world); + MPI_Bcast(&TPMType,1,MPI_INT,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tab_path_length,1,MPI_INT,0,world); + + if (tab_path != NULL) memory->destroy(tab_path); + memory->create(tab_path,tab_path_length+1,"pair:path"); + if (me == 0) fread(tab_path,tab_path_length+1,1,fp); + MPI_Bcast(tab_path,tab_path_length+1,MPI_CHAR,0,world); + mesont_lib_SetTablePath(tab_path,tab_path_length); + mesont_lib_TPBInit(); + int M, N; + std::ifstream in(tab_path); + if (!in.is_open()) error->all(FLERR,"Incorrect table path"); + std::string tmp; + std::getline(in,tmp); + std::getline(in,tmp); + std::getline(in,tmp); + in >> M >> N; + in.close(); + mesont_lib_TPMInit(M, N); + mesont_lib_InitCNTPotModule(1, 3, 0, BendingMode, mesont_lib_get_R()); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_data(FILE *fp){ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d\n",i); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairMESONTTPM::write_data_all(FILE *fp){ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g\n",i,j,cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +void PairMESONTTPM::init_style(){ + //make sure that a full list is created (including ghost nodes) + int r = neighbor->request(this,instance_me); + neighbor->requests[r]->half = false; + neighbor->requests[r]->full = true; + neighbor->requests[r]->ghost = true; +} + +void* PairMESONTTPM::extract(const char *str, int &){ + if (strcmp(str,"mesonttpm_Es_tot") == 0) return &energy_s; + else if (strcmp(str,"mesonttpm_Eb_tot") == 0) return &energy_b; + else if (strcmp(str,"mesonttpm_Et_tot") == 0) return &energy_t; + else if (strcmp(str,"mesonttpm_Es") == 0) return eatom_s; + else if (strcmp(str,"mesonttpm_Eb") == 0) return eatom_b; + else if (strcmp(str,"mesonttpm_Et") == 0) return eatom_t; + else return NULL; +}; diff --git a/src/USER-MESONT/pair_mesont_tpm.h b/src/USER-MESONT/pair_mesont_tpm.h new file mode 100644 index 0000000000..704556d75e --- /dev/null +++ b/src/USER-MESONT/pair_mesont_tpm.h @@ -0,0 +1,98 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(mesont/tpm,PairMESONTTPM) + +#else + +#ifndef LMP_PAIR_MESONT_TPM_H +#define LMP_PAIR_MESONT_TPM_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairMESONTTPM : public Pair { + public: + PairMESONTTPM(class LAMMPS *); + virtual ~PairMESONTTPM(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + virtual void init_style(); + + double energy_s; // accumulated energies for stretching + double energy_b; // accumulated energies for bending + double energy_t; // accumulated energies for tube-tube interaction + double *eatom_s, *eatom_b, *eatom_t; // accumulated per-atom values + + protected: + int BendingMode, TPMType; + char* tab_path; + int tab_path_length; + double cut_global; + double **cut; + static int instance_count; + + virtual void allocate(); + virtual void *extract(const char *, int &); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Pair style mesont/tpm requires newton pair on + +newton_pair must be set to on + +E: The selected cutoff is too small for the current system + +cutoff must be increased. + +E: Illegal pair_style command + +Incorrect argument list in the style init. + +E: Incorrect table path + +Incorrect path to the table files. + +E: Incorrect BendingMode + +Self-explanatory. + +E: Incorrect TPMType + +Self-explanatory. + +E: Inconsistent input and potential table + +The tube diameter is inconsistent with the chirality specified +during generation of the potential table. + +*/ diff --git a/src/USER-MESONT/potentials.txt b/src/USER-MESONT/potentials.txt index 4d4120a2a2..c762731f52 100644 --- a/src/USER-MESONT/potentials.txt +++ b/src/USER-MESONT/potentials.txt @@ -1,3 +1,4 @@ # list of potential files to be fetched when this package is installed # potential file md5sum C_10_10.mesocnt 028de73ec828b7830d762702eda571c1 +TABTP_10_10.mesont 744a739da49ad5e78492c1fc9fd9f8c1 diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 950ef3845d..e10d4c7904 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -97,7 +97,6 @@ pair_style kolmogorov/crespi/full, Wengen Ouyang (Tel Aviv University), w.g.ouya pair_style kolmogorov/crespi/z, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Feb 17 pair_style meam/spline, Alexander Stukowski (LLNL), alex at stukowski.com, 1 Feb 12 pair_style meam/sw/spline, Robert Rudd (LLNL), robert.rudd at llnl.gov, 1 Oct 12 -pair_style mesocnt, Philipp Kloza (U Cambridge), pak37 at cam.ac.uk, 15 Jan 20 pair_style morse/smooth/linear, Stefan Paquay (TU Eindhoven), stefanpaquay at gmail.com, 29 Feb 16 pair_style srp, Tim Sirk, tim.sirk at us.army.mil, 21 Nov 14 pair_style tersoff/table, Luca Ferraro, luca.ferraro@caspur.it, 1 Dec 11 diff --git a/src/atom.cpp b/src/atom.cpp index 54707ad8c1..471061cd5e 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -148,6 +148,12 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) cc = cc_flux = NULL; edpd_temp = edpd_flux = edpd_cv = NULL; + // USER-MESONT package + + length = NULL; + buckling = NULL; + bond_nt = NULL; + // USER-SMD package contact_radius = NULL; @@ -296,6 +302,11 @@ Atom::~Atom() memory->destroy(cv); memory->destroy(vest); + // USER-MESONT package + memory->destroy(length); + memory->destroy(buckling); + memory->destroy(bond_nt); + memory->destroy(contact_radius); memory->destroy(smd_data_9); memory->destroy(smd_stress); @@ -545,6 +556,12 @@ void Atom::peratom_create() add_peratom("cc",&cc,DOUBLE,1); add_peratom("cc_flux",&cc_flux,DOUBLE,1,1); // set per-thread flag + // USER-MESONT package + + add_peratom("length",&length,DOUBLE,0); + add_peratom("buckling",&buckling,INT,0); + add_peratom("bond_nt",&bond_nt,tagintsize,2); + // USER-SPH package add_peratom("rho",&rho,DOUBLE,0); @@ -670,6 +687,7 @@ void Atom::set_atomflag_defaults() sp_flag = 0; x0_flag = 0; smd_flag = damage_flag = 0; + mesont_flag = 0; contact_radius_flag = smd_data_9_flag = smd_stress_flag = 0; eff_plastic_strain_flag = eff_plastic_strain_rate_flag = 0; @@ -2488,6 +2506,11 @@ void *Atom::extract(char *name) if (strcmp(name,"cv") == 0) return (void *) cv; if (strcmp(name,"vest") == 0) return (void *) vest; + // USER-MESONT package + if (strcmp(name,"length") == 0) return (void *) length; + if (strcmp(name,"buckling") == 0) return (void *) buckling; + if (strcmp(name,"bond_nt") == 0) return (void *) bond_nt; + if (strcmp(name, "contact_radius") == 0) return (void *) contact_radius; if (strcmp(name, "smd_data_9") == 0) return (void *) smd_data_9; if (strcmp(name, "smd_stress") == 0) return (void *) smd_stress; diff --git a/src/atom.h b/src/atom.h index e20ee0596d..0b0bbfc8ad 100644 --- a/src/atom.h +++ b/src/atom.h @@ -129,6 +129,12 @@ class Atom : protected Pointers { double *edpd_cv; // heat capacity int cc_species; + // USER-MESONT package + + double *length; + int *buckling; + tagint **bond_nt; + // USER-SMD package double *contact_radius; @@ -163,6 +169,7 @@ class Atom : protected Pointers { int cs_flag,csforce_flag,vforce_flag,ervelforce_flag,etag_flag; int rho_flag,esph_flag,cv_flag,vest_flag; int dpd_flag,edpd_flag,tdpd_flag; + int mesont_flag; // SPIN package diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index 353ab27c99..708fedd15e 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -585,7 +585,7 @@ void AtomVec::unpack_comm(int n, int first, double *buf) if (cols == 0) { int *vec = *((int **) pdata); for (i = first; i < last; i++) - vec[i] = ubuf(buf[m++]).i; + vec[i] = (int) ubuf(buf[m++]).i; } else { int **array = *((int ***) pdata); for (i = first; i < last; i++) @@ -1085,7 +1085,7 @@ void AtomVec::unpack_border(int n, int first, double *buf) if (cols == 0) { int *vec = *((int **) pdata); for (i = first; i < last; i++) - vec[i] = ubuf(buf[m++]).i; + vec[i] = (int) ubuf(buf[m++]).i; } else { int **array = *((int ***) pdata); for (i = first; i < last; i++) diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index 065e3eeb82..c27db67da2 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -375,7 +375,13 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Compute property/atom floating point " "vector does not exist"); pack_choice[i] = &ComputePropertyAtom::pack_dname; + } + else if (strcmp(arg[iarg],"buckling") == 0) { + if (!atom->mesont_flag) + error->all(FLERR,"Compute property/atom for " + "atom property that isn't allocated"); + pack_choice[i] = &ComputePropertyAtom::pack_buckling; // check if atom style recognizes keyword } else { @@ -1774,6 +1780,21 @@ void ComputePropertyAtom::pack_corner3z(int n) /* ---------------------------------------------------------------------- */ +void ComputePropertyAtom::pack_buckling(int n) +{ + int *buckling = atom->buckling; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = static_cast(buckling[i]); + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + void ComputePropertyAtom::pack_nbonds(int n) { int *num_bond = atom->num_bond; diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index eb002457fb..cab9d3ea1b 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -125,6 +125,7 @@ class ComputePropertyAtom : public Compute { void pack_corner3x(int); void pack_corner3y(int); void pack_corner3z(int); + void pack_buckling(int); void pack_nbonds(int); diff --git a/tools/mesont/README b/tools/mesont/README new file mode 100644 index 0000000000..9a5289a449 --- /dev/null +++ b/tools/mesont/README @@ -0,0 +1,58 @@ +=== USER-MESONT tools === +=============================== + +The programs in this folder can be used to analyze the +output of simulations using the CNT mesoscopic force +field (USER-MESONT). + +dump2vtk.cpp converts output written in *.dump format (the +sequence of columns must be "ATOMS id type x y z Es Eb Et +Ek ix iy iz", the same as in the examples at examples\USER\mesont) +into VTK format that can be visualized as a set of tubes in +Paraview (or other packages). The executable takes 3 parameters: +system.init - an input file with information about connections +between cnt nodes, config.dump - LAMMPS output with snapshots, +out - output folder for writing VTK files (must exist). + +Code TMDPotGen is designed to generate ASCII text files TPMSSTP.xrs +and TPMA.xrs containing tabulated tubular potentials for +single-walled CNTs with a given chirality (m,n). The input +parameters for the code must be provided in the form of an ASCII +text file TMDPotGen.xdt. The output of the code are files TPMSSTP.xrs +and TPMA.xrs. All parameters in the tables are given in metal units. +The generation of the tables takes approximately 4 hours. + +Code TMDGen is designed to generate initial samples composed of +straight and dispersed nanotubes of given chirality and length at +a given material density. In the generated samples, nanotubes are +distributed with random positions and orientations. Both periodic +and free boundary conditions are available along each axis of the +system. The input parameters for the code must be provided in form +of an ASCII text file TMDGen.xdt and include the following: + LS0: sample size along z- and y-directions (A) + HS0: sample size along z-direction (A) + DS0: material density (g/cm^3) + BC_X0: Type of boundary conditions along x-direction (0, Free; 1, Periodic) + BC_Y0: Type of boundary conditions along y-direction (0, Free; 1, Periodic) + BC_Z0: Type of boundary conditions along z-direction (0, Free; 1, Periodic) + ChiIndM: First chirality index of nanotubes + ChiIndN: Second chirality index of nanotubes + LT0: Nanotube length (A) + SegType: Parameter that defines how a nanotubes will be divided into + segments(0, NSeg0 will be used; 1, LSeg0 will be used) + NSeg0: Number of segments in every nanotube. Used if SegType = 0. Then + LSeg0 = LT0 / NSeg0 + LSeg0: Length of segments in every nanotube. Used if SegType = 1. Then + NSeg0 = [ LT0 / LSeg0 ] + DeltaT: Minimum gap between nanotube walls in the generated sample (A) + NAmax: Maximum number of attempts to add new nanotube to the sample + GeomPrec: Precision of calculations (dimensionless). +The output of the code is an ASCII text file TMDSample.init written in the +LAMMPS format compatible with cnt atomic style. All parameters in the sample +files generated with TMDGen are given in metal units. + + +This packages were created by Maxim Shugaev (mvs9t@virginia.edu) +at the University of Virginia and by Alexey N. Volkov (avolkov1@ua.edu) +at the University of Alabama. + diff --git a/tools/mesont/TMDGen/Makefile b/tools/mesont/TMDGen/Makefile new file mode 100644 index 0000000000..de6e548c05 --- /dev/null +++ b/tools/mesont/TMDGen/Makefile @@ -0,0 +1,33 @@ +#--------------------------------------------------------------------------------------------------- +# +# This is Makefile for builing the executable TMDGen +# +# Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, 2020, Version 13.00 +# +#--------------------------------------------------------------------------------------------------- +EXEPATH = . + +F90 = ifort +F90FLAGS = -O3 -ipo +LDFLAGS = + +OBJS = TPMLib.o TPMGeom.o TMDGenData.o TMDGen3D.o TMDGen.o +EXE = $(EXEPATH)/TMDGen + +# compile and load +default: + @echo " " + @echo "Compiling Code of Program TMDGen" + @echo "FORTRAN 90" + $(MAKE) $(EXE) + +$(EXE): $(OBJS) + $(F90) $(F90FLAGS) $(LDFLAGS) -o $(EXE) $(OBJS) + +.SUFFIXES: .f90 .o +.f90.o: + $(F90) $(F90FLAGS) -c $*.f90 + +clean: + rm -f *.o + diff --git a/tools/mesont/TMDGen/TMDGen.f90 b/tools/mesont/TMDGen/TMDGen.f90 new file mode 100644 index 0000000000..9e927b8b39 --- /dev/null +++ b/tools/mesont/TMDGen/TMDGen.f90 @@ -0,0 +1,267 @@ +program TMDGen !************************************************************************************ +! +! Stand-alone generator of 3D CNT samples. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, 2020, Version 13.00 +! +!*************************************************************************************************** + +use TMDGen3D + +implicit none + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + integer*4 :: Nseg, Nnode + real*8 :: DS00 + +!--------------------------------------------------------------------------------------------------- +! Body +!--------------------------------------------------------------------------------------------------- + + print *, 'TMD generator of 3D CNT samples, v. 13.00' + print '(a34,a,i10)', 'Maximum number of nanotubes', ' : ', MAX_TUBE + + call SetRandomSeed () + + ! Reading and printing of governing parameters + call LoadGoverningParameters () + call PrintGoverningParameters () + + ! Here we calculate the radius of nanotubes + RT0 = TPBA * sqrt ( 3.0d+00 * ( ChiIndM * ChiIndM + ChiIndN * ChiIndN + ChiIndM * ChiIndN ) ) / M_2PI; + + ! Here we calculate parameters of the desired sample + call InitSample () + DS0 = DS0 * ( K_MDDU / 1.0d+03 ) + call PrintSampleParameters ( 'Desired' ) + DS00 = DS0 + DS0 = DS0 / ( K_MDDU / 1.0d+03 ) + + call Generator3D () + + ! Here we write the major output file with the sample + !call WriteOutputFile_old_format () + !call WriteOutputFile () + + ! Here we write an auxiliary Tecplot file to visualize the initial sample + !PrintTecplotFile () + call WriteLAMMPSFile() + + ! Here we print parameters of the final sample + call PrintSampleParameters ( 'Final' ) + print '(a34,a,f15.4,a)', 'Nanotube radius ', ' : ', RT0, ' a' + print '(a34,a,f15.4,a)', 'Nanotube length ', ' : ', LT0, ' a' + print '(a34,a,f15.4,a)', 'Nanotube mass ', ' : ', M_2PI * RT0 * LT0 * TPBM * TPBD, ' Da' + if ( SegType == 0 ) then + LSeg0 = LT0 / NSeg0 + else + NSeg0 = int ( LT0 / LSeg0 ) + 1 + LSeg0 = LT0 / NSeg0 + end if + print '(a34,a,f15.4,a)', 'Nanotube segment length ', ' : ', LSeg0, ' a' + print '(a34,a,f15.4,a)', 'Nanotube segment mass ', ' : ', M_2PI * RT0 * LSeg0 * TPBM * TPBD, ' Da' + print '(a34,a,f15.4)', 'Desired / Real densities ', ' : ', DS00 / DS0 + print '(a34,a,i10)', 'Real number of tubes', ' : ', NT + print '(a34,a,i10)', 'Real number of segments', ' : ', Nseg + print '(a34,a,i10)', 'Real number of nodes', ' : ', Nnode + +contains !****************************************************************************************** + + subroutine DiscretizeTube ( X0, DL, NS, i ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function calculaats geometrical parameters that are necessary to represent straight + ! tube i as a sequence of segments. + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2), intent(out) :: X0 + real*8, intent(out) :: DL + integer*4, intent(out) :: NS + integer*4, intent(in) :: i + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2) :: X1 + !------------------------------------------------------------------------------------------- + call GetTubeEnds ( X0, X1, i ) + if ( SegType == 0 ) then + NS = NSeg0 + else + NS = int ( LT(i) / LSeg0 ) + 1 + end if + DL = LT(i) / NS + end subroutine DiscretizeTube !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine WriteOutputFile_old_format () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function writes a dat file (version 2) with the initial nanotube sample. + ! This file is used by TMD/TMDMPI to start a new simulation. + !------------------------------------------------------------------------------------------- + integer*4 :: Fuid, i, j, NTS, Prop + real*8 :: DL, L, L00, M00, I00, J00, C00, LL00, MM00, II00, JJ00, CC00 + real*8, dimension(0:2) :: X, X0 + logical*4 :: PrintNode + !------------------------------------------------------------------------------------------- + Fuid = OpenFile ( 'TMDGen_old.dat', "wt", "" ) + write ( unit = Fuid, fmt = '(i12)' ) 3 + write ( unit = Fuid, fmt = '(2i4,4e20.12)' ) ChiIndM, ChiIndN, RT0, TPBA, TPBD, TPBM + write ( unit = Fuid, fmt = '(3e20.12)' ) DomXmin, DomYmin, DomZmin + write ( unit = Fuid, fmt = '(3e20.12)' ) DomXmax, DomYmax, DomZmax + write ( unit = Fuid, fmt = '(3i12)' ) BC_X, BC_Y, BC_Z + write ( unit = Fuid, fmt = '(i12)' ) NT + Nseg = 0 + Nnode = 0 + do i = 0, NT - 1 + call DiscretizeTube ( X0, DL, NTS, i ) + L00 = LT(i) / NTS + M00 = TubeMass ( i ) / NTS + I00 = 0.0d+00 + J00 = M00 * sqr ( RT(i) ) + C00 = M00 * TubeSpecificHeat ( i ) + Nseg = Nseg + NTS + write ( unit = Fuid, fmt = '(i12)' ) NTS + 1 + Nnode = Nnode + NTS + 1 + L = 0.0d+00 + do j = 0, NTS + X = X0 + L * DT(i,0:2) + MM00 = M00 + II00 = I00 + JJ00 = J00 + CC00 = C00 + LL00 = L00 + if ( j == 0 .or. j == NTS ) then + MM00 = 0.5d+00 * M00 + II00 = 0.5d+00 * I00 + JJ00 = 0.5d+00 * J00 + CC00 = 0.5d+00 * C00 + end if + if ( j == NTS ) LL00 = 0.0d+00 + Prop = 0 + write ( unit = Fuid, fmt = '(i2,6e20.12)' ) Prop, RT(0), LL00, MM00, II00, JJ00, CC00 + write ( unit = Fuid, fmt = '(6e20.12)' ) X, RT(i), 0.0d+00, 300.0d+00 + L = L + DL + end do + end do + write ( unit = Fuid, fmt = '(i12)' ) 0 + write ( unit = Fuid, fmt = '(i12)' ) 0 + call CloseFile ( Fuid ) + end subroutine WriteOutputFile_old_format !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine WriteOutputFile () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function writes a dat file (version 2) with the initial nanotube sample. + ! This file is used by TMD/TMDMPI to start a new simulation. + !------------------------------------------------------------------------------------------- + integer*4 :: Fuid, i, j, NTS + real*8 :: DL, L, L00, M00, LL00, MM00 + real*8, dimension(0:2) :: X, X0 + logical*4 :: PrintNode + !------------------------------------------------------------------------------------------- + Fuid = OpenFile ( 'TMDGen.dat', "wt", "" ) + write ( unit = Fuid, fmt = '(2i4,4e20.12)' ) ChiIndM, ChiIndN, RT0, TPBA, TPBD, TPBM + write ( unit = Fuid, fmt = '(3e20.12)' ) DomXmin, DomYmin, DomZmin + write ( unit = Fuid, fmt = '(3e20.12)' ) DomXmax, DomYmax, DomZmax + write ( unit = Fuid, fmt = '(3i12)' ) BC_X, BC_Y, BC_Z + write ( unit = Fuid, fmt = '(i12)' ) NT + Nseg = 0 + Nnode = 0 + do i = 0, NT - 1 + call DiscretizeTube ( X0, DL, NTS, i ) + L00 = LT(i) / NTS + M00 = TubeMass ( i ) / NTS + Nseg = Nseg + NTS + write ( unit = Fuid, fmt = '(i12)' ) NTS + 1 + Nnode = Nnode + NTS + 1 + L = 0.0d+00 + do j = 0, NTS + X = X0 + L * DT(i,0:2) + MM00 = M00 + LL00 = L00 + if ( j == 0 .or. j == NTS ) MM00 = 0.5d+00 * M00 + if ( j == NTS ) LL00 = 0.0d+00 + write ( unit = Fuid, fmt = '(5e20.12)' ) X, LL00, MM00 + L = L + DL + end do + end do + call CloseFile ( Fuid ) + end subroutine WriteOutputFile !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine PrintTecplotFile () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function prints Tecplot file to visualize the generated sample + !------------------------------------------------------------------------------------------- + integer*4 :: Fuid, i + real*8 :: LT2 + !------------------------------------------------------------------------------------------- + Fuid = OpenFile ( 'TMDGen.plt', "wt", "" ) + write ( unit = Fuid, fmt = '(a)' ) 'VARIABLES="X" "Y" "Z"' + do i = 0, NT - 1 + write ( unit = Fuid, fmt = '(a,i,a)' ) 'ZONE T="T', i, '"' + LT2 = 0.5d+00 * LT(i) + write ( unit = Fuid, fmt = '(3e20.12)' ) CT(i,0:2) - LT2 * DT(i,0:2) + write ( unit = Fuid, fmt = '(3e20.12)' ) CT(i,0:2) + LT2 * DT(i,0:2) + end do + call CloseFile ( Fuid ) + end subroutine PrintTecplotFile !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + subroutine WriteLAMMPSFile () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function writes a dat file (version 2) with the initial nanotube sample. + ! This file is used by TMD/TMDMPI to start a new simulation. + !------------------------------------------------------------------------------------------- + integer*4 :: file_id, i, j, NTS, node_id, b1, b2 + real*8 :: DL, L, L00, M00, LL00, MM00 + real*8, dimension(0:2) :: X, X0 + logical*4 :: PrintNode + !------------------------------------------------------------------------------------------- + open(newunit = file_id, file = 'TMDSample.init') + write(file_id,*) + write(file_id,*) + !count the number of nodes and segments + Nseg = 0 + Nnode = 0 + do i = 0, NT - 1 + call DiscretizeTube (X0, DL, NTS, i) + Nseg = Nseg + NTS + Nnode = Nnode + NTS + 1 + enddo + write(file_id,'(i9,a)') Nnode, " atoms" + write(file_id,*) + write(file_id,*) "1 atom types" + write(file_id,*) + write(file_id,'(2e20.12,2a)') DomXmin, DomXmax, " xlo xhi" + write(file_id,'(2e20.12,2a)') DomYmin, DomYmax, " ylo yhi" + write(file_id,'(2e20.12,2a)') DomZmin, DomZmax, " zlo zhi" + write(file_id,*) + write(file_id,*) "Masses" + write(file_id,*) + write(file_id,*) "1 1.0" + write(file_id,*) + write(file_id,*) "Atoms" + write(file_id,*) + + node_id = 1 + do i = 0, NT - 1 + call DiscretizeTube(X0, DL, NTS, i) + L00 = LT(i) / NTS + M00 = TubeMass (i) / NTS + + b1 = -1 + L = 0.0d+00 + do j = 0, NTS + b2 = node_id + 1 + if (j == NTS) b2 = -1 + MM00 = M00 + LL00 = L00 + if (j == 0 .or. j == NTS) MM00 = 0.5d+00 * M00 + if (j == NTS) LL00 = 0.0d+00 + X = X0 + L * DT(i,0:2) + write(file_id,'(2i9,a,2i9,3e14.7,a,3e20.12,a)') node_id, i, " 1 ", b1, b2, MM00, RT(i), LL00, " 0 ", X, " 0 0 0" + b1 = node_id + node_id = node_id + 1 + L = L + DL + enddo + enddo + close(file_id) + end subroutine !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end program TMDGen !******************************************************************************** diff --git a/tools/mesont/TMDGen/TMDGen.xdt b/tools/mesont/TMDGen/TMDGen.xdt new file mode 100644 index 0000000000..cf4f3ab5a2 --- /dev/null +++ b/tools/mesont/TMDGen/TMDGen.xdt @@ -0,0 +1,15 @@ + 0.400000000000E+04 : LS0, A + 0.400000000000E+04 : HS0, A + 0.010000000000E+00 : DS0, Density g/cm^3 + 1 : BC_X0, periodic along X + 1 : BC_Y0, periodic along Y + 0 : BC_Z0, periodic along Z + 10 : ChiIndM, tube chirality M + 10 : ChiIndN, tube chirality N + 0.200000000000E+04 : LT0, A + 0 : SegType + 100 : NSeg0 + 0.200000000000E+02 : LSeg0 + 0.500000000000E+01 : DeltaT, A + 1000000 : NAmax + 0.100000000000E-06 : GeomPrec diff --git a/tools/mesont/TMDGen/TMDGen3D.f90 b/tools/mesont/TMDGen/TMDGen3D.f90 new file mode 100644 index 0000000000..7b0d532c52 --- /dev/null +++ b/tools/mesont/TMDGen/TMDGen3D.f90 @@ -0,0 +1,231 @@ +module TMDGen3D !*********************************************************************************** +! +! Generator of 3D CNT samples for TPM force field +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 13.00, 2020 +! +!--------------------------------------------------------------------------------------------------- + +use TMDGenData + +implicit none + +contains !****************************************************************************************** + + real*8 function MinimalDistance3D ( S1, S2, H, cosA, P, Q ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the minimum distance between two line segments in 3D + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: S1, S2 + real*8, intent(in) :: H, cosA + real*8, dimension(0:1), intent(in) :: P, Q + !------------------------------------------------------------------------------------------- + real*8 :: H2, cosA2, D + real*8, dimension(0:1) :: P1, Q1 + integer*4, dimension(0:1,0:1) :: KA + integer*4 :: i, j, K + !------------------------------------------------------------------------------------------- + if ( ( P(0) * P(1) .le. 0.0d+00 ) .and. ( Q(0) * Q(1) .le. 0.0d+00 ) ) then + MinimalDistance3D = H + S1 = 0.5d+00 * ( P(0) + P(1) ) + S2 = 0.5d+00 * ( Q(0) + Q(1) ) + return + end if + do i = 0, 1 + P1(i) = P(i) * cosA + Q1(i) = Q(i) * cosA + end do + KA = 1 + K = 0 + do i = 0, 1 + if ( ( Q1(i) .ge. P(0) ) .and. ( Q1(i) .le. P(1) ) ) then + D = sqr ( Q(i) ) + if ( K == 0 ) then + MinimalDistance3D = D + S1 = Q1(i) + S2 = Q(i) + K = 1 + else if ( D < MinimalDistance3D ) then + MinimalDistance3D = D + S1 = Q1(i) + S2 = Q(i) + end if + KA(0,i) = 0 + KA(1,i) = 0 + end if + if ( ( P1(i) .ge. Q(0) ) .and. ( P1(i) .le. Q(1) ) ) then + D = sqr ( P(i) ) + if ( K == 0 ) then + MinimalDistance3D = D + S1 = P(i) + S2 = P1(i) + K = 1 + else if ( D < MinimalDistance3D ) then + MinimalDistance3D = D + S1 = P(i) + S2 = P1(i) + end if + KA(i,0) = 0 + KA(i,1) = 0 + end if + end do + H2 = sqr ( H ) + cosA2 = 2.0d+00 * cosA + if ( K == 1 ) MinimalDistance3D = H2 + MinimalDistance3D * ( 1.0d+00 - sqr ( cosA ) ) + do i = 0, 1 + do j = 0, 1 + if ( KA(i,j) == 1 ) then + D = H2 + sqr ( P(i) ) + sqr ( Q(j) ) - P(i) * Q(j) * cosA2 + if ( K == 0 ) then + MinimalDistance3D = D + S1 = P(i) + S2 = Q(j) + K = 1 + else if ( D < MinimalDistance3D ) then + MinimalDistance3D = D + S1 = P(i) + S2 = Q(j) + end if + end if + end do + end do + MinimalDistance3D = dsqrt ( MinimalDistance3D ) + end function MinimalDistance3D !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine RandTube3D ( X, L ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This subroutine generates a random tube in an isotropic 3D sample + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2), intent(out) :: X, L + !------------------------------------------------------------------------------------------- + real*8 :: CT, ST, E + !------------------------------------------------------------------------------------------- + if ( BC_X0 == 0 ) then + X(0)= LS0 * randnumber () + else + X(0)= LS0 * ( 0.5d+00 - 1.0d+00 * randnumber () ) + end if + if ( BC_Y0 == 0 ) then + X(1)= LS0 * randnumber () + else + X(1)= LS0 * ( 0.5d+00 - 1.0d+00 * randnumber () ) + end if + if ( BC_Z0 == 0 ) then + X(2)= HS0 *randnumber () + else + X(2)= HS0 * ( 0.5d+00 - 1.0d+00 * randnumber () ) + end if + CT = 1.0d+00 - 2.0d+00 * randnumber () + ST = sqrt ( 1.0d+00 - sqr ( CT ) ) + E = M_2PI * randnumber () + L(0)= CT + L(1)= ST * cos ( E ) + L(2)= ST * sin ( E ) + end subroutine RandTube3D !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + logical function AddTubeToSample3D ( MS ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function adds the last generated tube to the existing sample, if possible. + ! In a case of periodic boundaries, this version is valid only f the tube length is smaller + ! than the half of the sample. + !------------------------------------------------------------------------------------------- + real*8, intent(inout) :: MS + !------------------------------------------------------------------------------------------- + integer*4 :: i, m + real*8 :: Dmin, LT2, H, cosA, D1, D2, S1, S2 + real*8, dimension(0:2) :: X, L12 + real*8, dimension(0:1) :: P, Q + !------------------------------------------------------------------------------------------- + AddTubeToSample3D = .false. + if ( .not. IsTubeInside ( NT ) ) return + + LT2 = 0.5d+00 * LT(NT) + do m = 0, NT - 1 + X = CT(NT,0:2) + if ( LineLine ( H, cosA, D1, D2, L12, X, DT(NT,0:2), CT(m,0:2), DT(m,0:2), GeomPrec ) == MD_LINES_NONPAR ) then + P(0) = D1 - LT2 + P(1) = D1 + LT2 + Q(0) = D2 - 0.5d+00 * LT(m) + Q(1) = D2 + 0.5d+00 * LT(m) + Dmin = MinimalDistance3D ( S1, S2, H, cosA, P, Q ) + else + call LinePoint ( H, L12, CT(m,0:2), DT(m,0:2), X ) + L12 = L12 - X + call ApplyPeriodicBC ( L12 ) + Dmin = S_V3norm3 ( L12 ) + end if + if ( Dmin < RT(NT) + RT(m) + DeltaT ) return + end do + + MS = MS + TubeMass ( NT ) + NT = NT + 1 + AddTubeToSample3D = .true. + end function AddTubeToSample3D !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine Generator3D () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This subroutine implements the whole fgenerator of 3D samples + !------------------------------------------------------------------------------------------- + integer*4 :: NA, NT0 + real*8 :: MS + real*8 :: X1, X2, Y1, Y2, Z1, Z2 + !------------------------------------------------------------------------------------------- + NT = 0 + MS = 0.0d+00 + NT0 = int ( MS0 / ( M_2PI * RT0 * LT0 * TPBM * TPBD ) ) + do + if ( NT == MAX_TUBE ) then + print *, 'Error in [Generator3D]: MAX_TUBE is too small' + stop + end if + if ( MS .ge. MS0 ) exit + NA = 0 + ! Trying to add the tube to the sample + ! The maximal number of attempts is equal to NAmax + RT(NT) = RT0 + LT(NT) = LT0 + do + if ( NA == NAmax ) exit + call RandTube3D ( CT(NT,0:2), DT(NT,0:2) ) + if ( AddTubeToSample3D ( MS ) ) then + print '(a,i10,a,i10,a,i10)', 'Tube ', NT, '(Appr.', NT0, ' total): Attempt ', NA + if ( BC_X0 == 0 ) then + X1 = CT(NT,0) - 0.5d+00 * LT(NT) * DT(NT,0) + X2 = CT(NT,0) + 0.5d+00 * LT(NT) * DT(NT,0) + if ( DomXmin > X1 ) DomXmin = X1 + if ( DomXmin > X2 ) DomXmin = X2 + if ( DomXmax < X1 ) DomXmax = X1 + if ( DomXmax < X2 ) DomXmax = X2 + end if + if ( BC_Y0 == 0 ) then + Y1 = CT(NT,1) - 0.5d+00 * LT(NT) * DT(NT,1) + Y2 = CT(NT,1) + 0.5d+00 * LT(NT) * DT(NT,1) + if ( DomYmin > Y1 ) DomYmin = Y1 + if ( DomYmin > Y2 ) DomYmin = Y2 + if ( DomYmax < Y1 ) DomYmax = Y1 + if ( DomYmax < Y2 ) DomYmax = Y2 + end if + if ( BC_Z0 == 0 ) then + Z1 = CT(NT,2) - 0.5d+00 * LT(NT) * DT(NT,2) + Z2 = CT(NT,2) + 0.5d+00 * LT(NT) * DT(NT,2) + if ( DomZmin > Z1 ) DomZmin = Z1 + if ( DomZmin > Z2 ) DomZmin = Z2 + if ( DomZmax < Z1 ) DomZmax = Z1 + if ( DomZmax < Z2 ) DomZmax = Z2 + end if + exit + end if + NA = NA + 1 + end do + end do + MS0 = MS + + if ( BC_X0 == 0 ) DomLX = DomXmax - DomXmin + if ( BC_Y0 == 0 ) DomLY = DomYmax - DomYmin + if ( BC_Z0 == 0 ) DomLZ = DomZmax - DomZmin + + VS0 = ( DomXmax - DomXmin ) * ( DomYmax - DomYmin ) * ( DomZmax - DomZmin ) + DS0 = MS0 / VS0 * ( K_MDDU / 1.0d+03 ) + end subroutine Generator3D !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TMDGen3D !******************************************************************************* diff --git a/tools/mesont/TMDGen/TMDGenData.f90 b/tools/mesont/TMDGen/TMDGenData.f90 new file mode 100644 index 0000000000..65861612e6 --- /dev/null +++ b/tools/mesont/TMDGen/TMDGenData.f90 @@ -0,0 +1,289 @@ +module TMDGenData !********************************************************************************* +! +! Common data for TMDGen +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 13.00, 2020 +! +!--------------------------------------------------------------------------------------------------- + +use TPMGeom + +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + + integer*4, parameter :: MAX_TUBE = 1000000 ! Maximum number of tubes in 3D + + real*8, parameter :: K_MDDU = K_MDMU / K_MDLU / K_MDLU / K_MDLU ! MD density unit (kg/m**3) + + ! + ! These parameters are specific for carbon nanotubes and taken from module TubePotBase + ! + + real*8, parameter :: TPbConstD = 5.196152422706632d+00 ! = 3.0**1.5 + ! Mass of C atom + real*8, parameter :: TPBM = 12.0107d+00 ! (a.m.u.) + ! Lattice parameter and numerical density of atoms for a graphene sheet, see Dresselhaus et al, Carbon 33(7), 1995 + real*8, parameter :: TPBA = 1.421d+00 ! (Angstrom) + real*8, parameter :: TPBD = 4.0d+00 / ( TPBConstD * TPBA * TPBA ) ! (1/Angstrom^2) + ! Specific heat of carbon nanotubes + real*8, parameter :: TPBSH = 600.0d+00 / K_MDCU ! (eV/(Da*K)) + +!--------------------------------------------------------------------------------------------------- +! Governing parameters +!--------------------------------------------------------------------------------------------------- + + ! Parameters of the sample + + real*8 :: LS0 = 4000.0 ! Sample size in x, y-directions (Angstrom) + real*8 :: HS0 = 4000.0 ! Sample size in z-direction (Angstrom) + real*8 :: DS0 = 0.01 ! Density (g/cm**3) + integer*4 :: BC_X0 = 1 ! Boundary conditions in x-direction: 0, free; 1, periodic + integer*4 :: BC_Y0 = 1 ! Boundary conditions in y-direction: 0, free; 1, periodic + integer*4 :: BC_Z0 = 1 ! Boundary conditions in z-direction: 0, free; 1, periodic + + ! Parameters of tubes + integer*4 :: ChiIndM = 10 ! Chirality index m of nanotubes + integer*4 :: ChiIndN = 10 ! Chirality index n of nanotubes + real*8 :: LT0 = 2000.0 ! Characterstic length of tubes (Angstrom) + integer*4 :: SegType = 0 ! 0, number of segments per tube is fixed + ! 1, rounded length of segments is fixed + integer*4 :: NSeg0 = 100 ! Number of segments per tube + real*8 :: LSeg0 = 20.0d+00 ! Length of the segment (Angstrom) + + + ! Parameters controlling the sample structure + + real*8 :: DeltaT = 3.0 ! Minimal distance between tubes (Angstrom) + integer*4 :: NAmax = 50000 ! Maximal number of attempts (for SampleType = 4 it is used as an input paramtere for number of tubes) + real*8 :: GeomPrec = 1.0d-06 ! Geometrical precision + +!--------------------------------------------------------------------------------------------------- +! Computed data +!--------------------------------------------------------------------------------------------------- + + real*8 :: RT0 = 6.785 ! Radius of tubes (Angstrom) + + real*8 :: VS0 ! Desired volume of the sample, Angstrom**3 + real*8 :: MS0 ! Desired mass of the sample, Da (For SampleType = 4 it is the defined fixed mass- definition is given in TMDGen7T) + + real*8 :: CTCD ! Center to center distance between any surrounding tube and center tube (used for SampleType == 4 only) + + integer*4 :: NT ! Real number of tubes + real*8, dimension(0:MAX_TUBE-1) :: RT ! Radii of tubes, Angstrom + real*8, dimension(0:MAX_TUBE-1) :: LT ! Lengths of tubes, Angstrom + real*8, dimension(0:MAX_TUBE-1,0:2) :: CT ! Coordinates of tubes' centers, Angstrom + real*8, dimension(0:MAX_TUBE-1,0:2) :: DT ! Directions of tubes + integer*4, dimension(0:MAX_TUBE-1) :: AT ! Parent axes of tubes. It is used only in GeneratorBundle () + +contains !****************************************************************************************** + +!--------------------------------------------------------------------------------------------------- +! Pseudo-random number generator +!--------------------------------------------------------------------------------------------------- + + real*8 function randnumber () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns a pseudo-random number with uniform distribution in [0,1] + !------------------------------------------------------------------------------------------- + call random_number ( randnumber ) + end function randnumber !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine SetRandomSeed () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This subroutine sets random seed for the pseudo-random number generator + !------------------------------------------------------------------------------------------- + integer :: i, n, clock + integer, dimension(:), allocatable :: seed + !------------------------------------------------------------------------------------------- + call RANDOM_SEED ( size = n ) + allocate ( seed(n) ) + call SYSTEM_CLOCK ( COUNT = clock ) + seed = clock + 37 * (/ (i - 1, i = 1, n) /) + call RANDOM_SEED ( PUT = seed ) + deallocate ( seed ) + end subroutine SetRandomSeed !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Generators for (random) properties of nanotubes +!--------------------------------------------------------------------------------------------------- + + real*8 function TubeMass ( i ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the mass of the tube in Da + !------------------------------------------------------------------------------------------- + integer*4, intent(in) :: i + !------------------------------------------------------------------------------------------- + TubeMass = M_2PI * RT(i) * LT(i) * TPBM * TPBD + end function TubeMass !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function TubeSpecificHeat ( i ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the specific heat of the tube + !------------------------------------------------------------------------------------------- + integer*4, intent(in) :: i + !------------------------------------------------------------------------------------------- + TubeSpecificHeat = TPBSH + end function TubeSpecificHeat !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Reading and printing of input parameters +!--------------------------------------------------------------------------------------------------- + + subroutine LoadGoverningParameters () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function reads governing parameters from xdt file + !------------------------------------------------------------------------------------------- + integer*4 :: Fuid, i + character*512 :: Msg + !------------------------------------------------------------------------------------------- + Fuid = OpenFile ( 'TMDGen.xdt', 'rt', '' ) + read ( unit = Fuid, fmt = '(e22.12)' ) LS0 + read ( unit = Fuid, fmt = '(e22.12)' ) HS0 + read ( unit = Fuid, fmt = '(e22.12)' ) DS0 + read ( unit = Fuid, fmt = '(i22)' ) BC_X0 + read ( unit = Fuid, fmt = '(i22)' ) BC_Y0 + read ( unit = Fuid, fmt = '(i22)' ) BC_Z0 + read ( unit = Fuid, fmt = '(i22)' ) ChiIndM + read ( unit = Fuid, fmt = '(i22)' ) ChiIndN + read ( unit = Fuid, fmt = '(e22.12)' ) LT0 + read ( unit = Fuid, fmt = '(i22)' ) SegType + read ( unit = Fuid, fmt = '(i22)' ) NSeg0 + read ( unit = Fuid, fmt = '(e22.12)' ) LSeg0 + read ( unit = Fuid, fmt = '(e22.12)' ) DeltaT + read ( unit = Fuid, fmt = '(i22)' ) NAmax + read ( unit = Fuid, fmt = '(e22.12)' ) GeomPrec + call CloseFile ( Fuid ) + end subroutine LoadGoverningParameters !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine PrintGoverningParameters () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function prints governing parameters to xlg file + !------------------------------------------------------------------------------------------- + integer*4 :: Fuid, i + !------------------------------------------------------------------------------------------- + Fuid = OpenFile ( 'TMDGen.xlg', 'wt', '' ) + write ( unit = Fuid, fmt = '(e22.12,a)' ) LS0, ' : LS0, Angstrom' + write ( unit = Fuid, fmt = '(e22.12,a)' ) HS0, ' : HS0, Angstrom' + write ( unit = Fuid, fmt = '(e22.12,a)' ) DS0, ' : DS0, g/cm**3' + write ( unit = Fuid, fmt = '(e22.12,a)' ) DS0, ' : SC0, 1/A**2' + write ( unit = Fuid, fmt = '(i22,a)' ) BC_X0, ' : BC_X0' + write ( unit = Fuid, fmt = '(i22,a)' ) BC_Y0, ' : BC_Y0' + write ( unit = Fuid, fmt = '(i22,a)' ) BC_Z0, ' : BC_Z0' + write ( unit = Fuid, fmt = '(i22,a)' ) ChiIndM, ' : ChiIndM' + write ( unit = Fuid, fmt = '(i22,a)' ) ChiIndN, ' : ChiIndN' + write ( unit = Fuid, fmt = '(e22.12,a)' ) LT0, ' : LT0, Angstrom' + write ( unit = Fuid, fmt = '(i22,a)' ) SegType, ' : SegType' + write ( unit = Fuid, fmt = '(i22,a)' ) NSeg0, ' : NSeg0' + write ( unit = Fuid, fmt = '(e22.12,a)' ) LSeg0, ' : LSeg0, Angstrom' + write ( unit = Fuid, fmt = '(e22.12,a)' ) DeltaT, ' : DeltaT' + write ( unit = Fuid, fmt = '(i22,a)' ) NAmax, ' : NAmax' + write ( unit = Fuid, fmt = '(e22.12,a)' ) GeomPrec, ' : GeomPrec' + call CloseFile ( Fuid ) + end subroutine PrintGoverningParameters !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Printing of sample parameters +!--------------------------------------------------------------------------------------------------- + + subroutine PrintSampleParameters ( ParType ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function prints the most imprtant parameters of the sample. + ! In the code, it used twice to print parameters of the desired and really generated samples. + !------------------------------------------------------------------------------------------- + character*(*), intent(in) :: ParType + real*8 :: MP, M, V + !------------------------------------------------------------------------------------------- + print '(a,a,a)', '*** ', trim(ParType), ' properties of the sample' + print '(a34,a,f15.4,a)', 'L', ' : ', LS0, ' A' + print '(a34,a,f15.4,a)', 'H', ' : ', HS0, ' A' + print '(a34,a,f15.4,a)', 'Density', ' : ', DS0, ' g/cm**3' + print '(a34,a,e15.8,a)', 'Volume', ' : ', VS0, ' A*3' + print '(a34,a,e15.8,a)', 'Mass', ' : ', MS0, ' Da' + print '(a34,a,i10)', 'BC_X', ' : ', BC_X0 + print '(a34,a,i10)', 'BC_Y', ' : ', BC_Y0 + print '(a34,a,i10)', 'BC_Z', ' : ', BC_Z0 + end subroutine PrintSampleParameters !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Initializing of basic geometrical parameters of the generated sample +!--------------------------------------------------------------------------------------------------- + + subroutine InitSample () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function initializes the geometrical parameters of the sample (sizes, etc.) + !------------------------------------------------------------------------------------------- + + BC_X = BC_X0 + BC_Y = BC_Y0 + BC_Z = BC_Z0 + DomXmin = - LS0 / 2.0d+00 + DomXmax = LS0 / 2.0d+00 + DomYmin = - LS0 / 2.0d+00 + DomYmax = LS0 / 2.0d+00 + DomZmin = - HS0 / 2.0d+00 + DomZmax = HS0 / 2.0d+00 + + if ( BC_X0 == 0 ) then + DomXmin = 0.0d+00 + DomXmax = LS0 + end if + if ( BC_Y0 == 0 ) then + DomYmin = 0.0d+00 + DomYmax = LS0 + end if + if ( BC_Z0 == 0 ) then + DomZmin = 0.0d+00 + DomZmax = HS0 + end if + + DomLX = DomXmax - DomXmin + DomLY = DomYmax - DomYmin + DomLZ = DomZmax - DomZmin + DomLXHalf = 0.5d+00 * DomLX + DomLYHalf = 0.5d+00 * DomLY + DomLZHalf = 0.5d+00 * DomLZ + + DS0 = DS0 / ( K_MDDU / 1.0d+03 ) + VS0 = LS0 * LS0 * HS0 + MS0 = DS0 * VS0 + end subroutine InitSample !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! A few auxiliary functions +!--------------------------------------------------------------------------------------------------- + + subroutine GetTubeEnds ( X0, X1, i ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function calculates coordinates of two ends of nanotube i + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2), intent(out) :: X0, X1 + integer*4, intent(in) :: i + !------------------------------------------------------------------------------------------- + real*8 :: LT2 + !------------------------------------------------------------------------------------------- + LT2 = 0.5d+00 * LT(i) + X0 = CT(i,0:2) - LT2 * DT(i,0:2) + X1 = CT(i,0:2) + LT2 * DT(i,0:2) + end subroutine GetTubeEnds !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + logical function IsTubeInside ( i ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns true if nanotube i lies inside the sample. Otherwise it returns false. + !------------------------------------------------------------------------------------------- + integer*4, intent(in) :: i + !------------------------------------------------------------------------------------------- + integer*4 :: n + real*8, dimension(0:2) :: X0, X1, Xmin, Xmax + !------------------------------------------------------------------------------------------- + IsTubeInside = .true. + if ( BC_X == 1 .and. BC_Y == 1 .and. BC_Z == 1 ) return + call GetTubeEnds ( X0, X1, i ) + do n = 0, 2 + Xmin(n) = min ( X0(n), X1(n) ) + Xmax(n) = max ( X0(n), X1(n) ) + end do + IsTubeInside = .false. + if ( BC_X == 0 .and. ( Xmin(0) < DomXmin .or. Xmax(0) > DomXmax ) ) return + if ( BC_Y == 0 .and. ( Xmin(1) < DomYmin .or. Xmax(1) > DomYmax ) ) return + if ( BC_Z == 0 .and. ( Xmin(2) < DomZmin .or. Xmax(2) > DomZmax ) ) return + IsTubeInside = .true. + end function IsTubeInside !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TMDGenData !***************************************************************************** diff --git a/tools/mesont/TMDGen/TMDSample.in b/tools/mesont/TMDGen/TMDSample.in new file mode 100644 index 0000000000..5c7c79bb7f --- /dev/null +++ b/tools/mesont/TMDGen/TMDSample.in @@ -0,0 +1,45 @@ +newton on +log cnt.log +echo both +units metal +lattice sc 1.0 +boundary p p fs +neighbor 1.0 bin +neigh_modify every 5 delay 0 check yes + +atom_style cnt +#cut, RT, STRMode, BendingMode, STRParams, YMType, TPMType, TPMSSTP.xrs, TPMA.xrs +pair_style cnt/cnt 45.0 6.785 1 0 3 0 0 ../../../potentials/TPMSSTP.xrs ../../../potentials/TPMA.xrs +read_data TMDSample.init +pair_coeff * * + +velocity all create 600.0 2019 +timestep 0.010 +fix 1 all nve +#fix 1 all nvt temp 300.0 300.0 1.0 +thermo_modify flush yes +thermo 1 +reset_timestep 0 + +compute Es all cnt/Es +compute Eb all cnt/Eb +compute Et all cnt/Et +compute Ek all ke/atom +compute Es_tot all cnt/Es_tot +compute Eb_tot all cnt/Eb_tot +compute Et_tot all cnt/Et_tot +compute Ep_tot all pe +compute Ek_tot all ke +variable time_ equal time +variable Ep_ equal c_Ep_tot +variable Ek_ equal c_Ek_tot +variable Etot_ equal v_Ek_+v_Ep_ +variable Es_ equal c_Es_tot +variable Eb_ equal c_Eb_tot +variable Et_ equal c_Et_tot + +dump out_dump all custom 50 config_E.dump id type x y z c_Es c_Eb c_Et c_Ek ix iy iz +fix out_info all print 10 "${time_} ${Etot_} ${Ek_} ${Ep_} ${Es_} ${Eb_} ${Et_}" file "E.txt" screen no + +run 50 +write_data system_E.data diff --git a/tools/mesont/TMDGen/TPMGeom.f90 b/tools/mesont/TMDGen/TPMGeom.f90 new file mode 100644 index 0000000000..10e68591d0 --- /dev/null +++ b/tools/mesont/TMDGen/TPMGeom.f90 @@ -0,0 +1,144 @@ +module TPMGeom !************************************************************************************ +! +! Geometry functions for TPM force field +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, 2020, Version 13.00 +! +!*************************************************************************************************** + +use TPMLib + +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + + integer*4, parameter :: MD_LINES_NONPAR = 0 + integer*4, parameter :: MD_LINES_PAR = 1 + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + ! Coordinates of the whole domain + real*8 :: DomXmin, DomXmax, DomYmin, DomYmax, DomZmin, DomZmax + real*8 :: DomLX, DomLY, DomLZ + real*8 :: DomLXhalf, DomLYhalf, DomLZhalf + + ! Boundary conditions + integer*4 :: BC_X = 0 + integer*4 :: BC_Y = 0 + integer*4 :: BC_Z = 0 + + ! Skin parameter in NBL and related algorithms + real*8 :: Rskin = 1.0d+00 + +contains !****************************************************************************************** + + subroutine ApplyPeriodicBC ( R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This subroutine changes coortinates of the point accorning to periodic boundary conditions + ! it order to makesure that the point is inside the computational cell + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2), intent(inout) :: R + !------------------------------------------------------------------------------------------- + ! These commented lines implemment the more general, but less efficient algorithm + !if ( BC_X == 1 ) R(0) = R(0) - DomLX * roundint ( R(0) / DomLX ) + !if ( BC_Y == 1 ) R(1) = R(1) - DomLY * roundint ( R(1) / DomLY ) + !if ( BC_Z == 1 ) R(2) = R(2) - DomLZ * roundint ( R(2) / DomLZ ) + if ( BC_X == 1 ) then + if ( R(0) .GT. DomLXHalf ) then + R(0) = R(0) - DomLX + else if ( R(0) .LT. - DomLXHalf ) then + R(0) = R(0) + DomLX + end if + end if + if ( BC_Y == 1 ) then + if ( R(1) .GT. DomLYHalf ) then + R(1) = R(1) - DomLY + else if ( R(1) .LT. - DomLYHalf ) then + R(1) = R(1) + DomLY + end if + end if + if ( BC_Z == 1 ) then + if ( R(2) .GT. DomLZHalf ) then + R(2) = R(2) - DomLZ + else if ( R(2) .LT. - DomLZHalf ) then + R(2) = R(2) + DomLZ + end if + end if + end subroutine ApplyPeriodicBC !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine LinePoint ( Displacement, Q, R1, L1, R0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function calculates the point Q of projection of point R0 on line (R1,L1) + ! Q = R1 + Disaplacement * L1 + !------------------------------------------------------------------------------------------- + real*8, intent(inout) :: Displacement + real*8, dimension(0:2), intent(inout) :: Q + real*8, dimension(0:2), intent(in) :: R1, L1, R0 + !-------------------------------------------------------------------------------------------- + Q = R0 - R1 + ! Here we take into account periodic boundaries + call ApplyPeriodicBC ( Q ) + Displacement = S_V3xV3 ( Q, L1 ) + Q = R1 + Displacement * L1 + end subroutine LinePoint !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function LineLine ( H, cosA, D1, D2, L12, R1, L1, R2, L2, Prec ) !!!!!!!!!!!!!!!!! + ! This function determines the neares distance H between two lines (R1,L1) and (R2,L2) + !------------------------------------------------------------------------------------------- + ! Input values: + ! R1, L1, point and direction of line 1 + ! R2, L2, point and direction of line 2 + ! Prec, precision for the case L1 * L2 = 0 (parallel lines) + ! Return values: + ! H, minimal distance between lines + ! cosA, cosine of angle between lines + ! D1, D2, displacemets + ! L12, unit vector directed along the closes distance + !------------------------------------------------------------------------------------------- + real*8, intent(inout) :: H, cosA, D1, D2 + real*8, dimension(0:2), intent(out) :: L12 + real*8, dimension(0:2), intent(in) :: R1, L1, R2, L2 + !------------------------------------------------------------------------------------------- + real*8, intent(in) :: Prec + real*8, dimension(0:2) :: Q1, Q2, R + real*8 :: C, DD1, DD2, C1, C2 + !------------------------------------------------------------------------------------------- + cosA = S_V3xV3 ( L1, L2 ) + C = 1.0 - sqr ( cosA ) + if ( C < Prec ) then ! Lines are parallel to each other + LineLine = MD_LINES_PAR + return + end if + LineLine = MD_LINES_NONPAR + R = R2 - R1 + ! Here we take into account periodic boundaries + call ApplyPeriodicBC ( R ) + DD1 = S_V3xV3 ( R, L1 ) + DD2 = S_V3xV3 ( R, L2 ) + D1 = ( cosA * DD2 - DD1 ) / C + D2 = ( DD2 - cosA * DD1 ) / C + Q1 = R1 - D1 * L1 + Q2 = R2 - D2 * L2 + L12 = Q2 - Q1 + ! Here we take into account periodic boundaries + call ApplyPeriodicBC ( L12 ) + H = S_V3norm3 ( L12 ) + if ( H < Prec ) then ! Lines intersect each other + C1 = signum ( D1 ) + C2 = signum ( D1 ) * signum ( cosA ) + Q1 = C1 * L1 + Q2 = C2 * L2 + call V3_V3xxV3 ( L12, Q1, Q2 ) + call V3_ort ( L12 ) + else ! No intersection + L12 = L12 / H + end if + end function LineLine !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TPMGeom !******************************************************************************** diff --git a/tools/mesont/TMDGen/TPMLib.f90 b/tools/mesont/TMDGen/TPMLib.f90 new file mode 100644 index 0000000000..9509594046 --- /dev/null +++ b/tools/mesont/TMDGen/TPMLib.f90 @@ -0,0 +1,205 @@ +module TPMLib !************************************************************************************* +! +! Common constants, types, and functions for TPM force field +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, 2020, Version 13.00 +! +!*************************************************************************************************** + +implicit none + +!--------------------------------------------------------------------------------------------------- +! Mathematical constants +!--------------------------------------------------------------------------------------------------- + + real*8, parameter :: M_PI_2 = 1.57079632679489661923 + real*8, parameter :: M_PI = 3.14159265358979323846 + real*8, parameter :: M_3PI_2 = 4.71238898038468985769 + real*8, parameter :: M_2PI = 6.28318530717958647692 + real*8, parameter :: M_PI_180 = 0.017453292519943295769 + +!--------------------------------------------------------------------------------------------------- +! Physical unit constants +!--------------------------------------------------------------------------------------------------- + + real*8, parameter :: K_AMU = 1.66056E-27 ! a.m.u. (atomic mass unit, Dalton) + real*8, parameter :: K_EV = 1.60217646e-19 ! eV (electron-volt) + + real*8, parameter :: K_MDLU = 1.0E-10 ! MD length unit (m) + real*8, parameter :: K_MDEU = K_EV ! MD energy unit (J) + real*8, parameter :: K_MDMU = K_AMU ! MD mass unit (kg) + real*8, parameter :: K_MDFU = K_MDEU / K_MDLU ! MD force unit (N) + real*8, parameter :: K_MDCU = K_MDEU / K_MDMU ! MD specific heat unit (J/(kg*K)) + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + integer*4 :: StdUID = 31 + +contains !****************************************************************************************** + +!--------------------------------------------------------------------------------------------------- +! Simple mathematical functions +!--------------------------------------------------------------------------------------------------- + + real*8 function rad ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: X + !------------------------------------------------------------------------------------------- + rad = X * M_PI_180 + end function rad !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function sqr ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: X + !------------------------------------------------------------------------------------------- + sqr = X * X + end function sqr !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function signum ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: X + !------------------------------------------------------------------------------------------- + if ( X > 0 ) then + signum = 1 + else if ( X < 0 ) then + signum = -1 + else + signum = 0 + end if + end function signum !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Vector & matrix functions +!--------------------------------------------------------------------------------------------------- + + real*8 function S_V3xx ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, dimension(0:2), intent(in) :: V + !------------------------------------------------------------------------------------------- + S_V3xx = V(0) * V(0) + V(1) * V(1) + V(2) * V(2) + end function S_V3xx !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function S_V3xV3 ( V1, V2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, dimension(0:2), intent(in) :: V1, V2 + !------------------------------------------------------------------------------------------- + S_V3xV3 = V1(0) * V2(0) + V1(1) * V2(1) + V1(2) * V2(2) + end function S_V3xV3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function S_V3norm3 ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, dimension(0:2), intent(in) :: V + !------------------------------------------------------------------------------------------- + S_V3norm3 = dsqrt ( V(0) * V(0) + V(1) * V(1) + V(2) * V(2) ) + end function S_V3norm3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine V3_ort ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Vector production + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2), intent(inout) :: V + !------------------------------------------------------------------------------------------- + real*8 :: Vabs + !------------------------------------------------------------------------------------------- + Vabs = S_V3norm3 ( V ) + V(0) = V(0) / Vabs + V(1) = V(1) / Vabs + V(2) = V(2) / Vabs + end subroutine V3_ort !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine V3_V3xxV3 ( V, V1, V2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Vector production + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2), intent(out) :: V + real*8, dimension(0:2), intent(in) :: V1, V2 + !------------------------------------------------------------------------------------------- + V(0) = V1(1) * V2(2) - V1(2) * V2(1) + V(1) = V1(2) * V2(0) - V1(0) * V2(2) + V(2) = V1(0) * V2(1) - V1(1) * V2(0) + end subroutine V3_V3xxV3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Handling of spherical and Euler angles +!--------------------------------------------------------------------------------------------------- + + subroutine RotationMatrix3 ( M, Psi, Tet, Phi ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Ksi, Tet and Phi are Euler angles + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2,0:2), intent(out) :: M + real*8, intent(in) :: Psi, Tet, Phi + !------------------------------------------------------------------------------------------- + real*8 :: cK, sK, cT, sT, cP, sP + !------------------------------------------------------------------------------------------- + cK = dcos ( Psi ) + sK = dsin ( Psi ) + cT = dcos ( Tet ) + sT = dsin ( Tet ) + cP = dcos ( Phi ) + sP = dsin ( Phi ) + M(0,0) = cP * cK - sK * sP * cT + M(0,1) = cP * sK + sP * cT * cK + M(0,2) = sP * sT + M(1,0) = - sP * cK - cP * cT * sK + M(1,1) = - sP * sK + cP * cT * cK + M(1,2) = cP * sT + M(2,0) = sT * sK + M(2,1) = - sT * cK + M(2,2) = cT + end subroutine RotationMatrix3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine EulerAngles ( Psi, Tet, L ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: Tet, Psi + real*8, dimension(0:2), intent(in) :: L + !------------------------------------------------------------------------------------------- + Tet = acos ( L(2) ) + Psi = atan2 ( L(1), L(0) ) + if ( Psi > M_3PI_2 ) then + Psi = Psi - M_3PI_2 + else + Psi = Psi + M_PI_2 + end if + end subroutine EulerAngles !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! File inout and output +!--------------------------------------------------------------------------------------------------- + + integer*4 function OpenFile ( Name, Params, Path ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + character*(*), intent(in) :: Name, Params, Path + !------------------------------------------------------------------------------------------- + integer*4 :: Fuid + character*512 :: FullName, Msg, Name1, Action1, Status1, Form1, Position1 + !------------------------------------------------------------------------------------------- + OpenFile = StdUID + 1 + if ( Params(1:1) == 'r' ) then + Action1 = 'read' + Status1 = 'old' + Position1 = 'rewind' + else if ( Params(1:1) == 'w' ) then + Action1 = 'write' + Status1 = 'replace' + Position1 = 'rewind' + else if ( Params(1:1) == 'a' ) then + Action1 = 'write' + Status1 = 'old' + Position1 = 'append' + endif + if ( Params(2:2) == 'b' ) then + Form1 = 'binary' + else + Form1 = 'formatted' + endif + open ( unit = OpenFile, file = Name, form = Form1, action = Action1, status = Status1, position = Position1 ) + StdUID = StdUID + 1 + return + end function OpenFile !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CloseFile ( Fuid ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer*4, intent(inout) :: Fuid + !------------------------------------------------------------------------------------------- + if ( Fuid < 0 ) return + close ( unit = Fuid ) + Fuid = -1 + end subroutine CloseFile !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TPMLib !********************************************************************************* + diff --git a/tools/mesont/TMDPotGen/LinFun2.f90 b/tools/mesont/TMDPotGen/LinFun2.f90 new file mode 100644 index 0000000000..409c4d4baf --- /dev/null +++ b/tools/mesont/TMDPotGen/LinFun2.f90 @@ -0,0 +1,98 @@ +module LinFun2 !************************************************************************************ +! +! Bi-linear functions and their derivatives. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!*************************************************************************************************** + +implicit none + +contains !****************************************************************************************** + + real*8 function CalcLinFun1_0 ( i, X, N, P, F ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer*4, intent(in) :: i, N + real*8, intent(in) :: X + real*8, dimension(0:N-1), intent(in) :: P + real*8, dimension(0:N-1), intent(inout) :: F + integer*4 :: i1 + real*8 :: A, A0 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + A0 = ( P(i) - X ) / ( P(i) - P(i1) ) + A = 1.0d+00 - A0 + CalcLinFun1_0 = A0 * F(i1) + A * F(i) + end function CalcLinFun1_0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CalcLinFun1_1 ( S, Sx1, i, X, N, P, F, Fx ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: S, Sx1 + integer*4, intent(in) :: i, N + real*8, intent(in) :: X + real*8, dimension(0:N-1), intent(in) :: P + real*8, dimension(0:N-1), intent(inout) :: F, Fx + integer*4 :: i1 + real*8 :: A, A0 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + A0 = ( P(i) - X ) / ( P(i) - P(i1) ) + A = 1.0d+00 - A0 + S = A0 * F(i1) + A * F(i) + Sx1 = A0 * Fx(i1) + A * Fx(i) + end subroutine CalcLinFun1_1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function CalcLinFun2_0 ( i, j, X, Y, N1, N2, P1, P2, F ) !! + integer*4, intent(in) :: i, j, N1, N2 + real*8, intent(in) :: X, Y + real*8, dimension(0:N1-1), intent(in) :: P1 + real*8, dimension(0:N2-1), intent(in) :: P2 + real*8, dimension(0:N1-1,0:N2-1), intent(inout) :: F + integer*4 :: i1, j1 + real*8 :: A, A0, B, B0, G, G0 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + j1 = j - 1 + A0 = ( P1(i) - X ) / ( P1(i) - P1(i1) ) + A = 1.0d+00 - A0 + B0 = ( P2(j) - Y ) / ( P2(j) - P2(j1) ) + B = 1.0d+00 - B0 + G = B0 * F(i,j1) + B * F(i,j) + G0 = B0 * F(i1,j1) + B * F(i1,j) + CalcLinFun2_0 = A0 * G0 + A * G + end function CalcLinFun2_0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CalcLinFun2_1 ( S, Sx1, Sy1, i, j, X, Y, N1, N2, P1, P2, F, Fx, Fy ) !!!!!!!!!!!! + real*8, intent(out) :: S, Sx1, Sy1 + integer*4, intent(in) :: i, j, N1, N2 + real*8, intent(in) :: X, Y + real*8, dimension(0:N1-1), intent(in) :: P1 + real*8, dimension(0:N2-1), intent(in) :: P2 + real*8, dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fx, Fy + integer*4 :: i1, j1 + real*8 :: A, A0, B, B0, G, G0 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + j1 = j - 1 + A0 = ( P1(i) - X ) / ( P1(i) - P1(i1) ) + A = 1.0d+00 - A0 + B0 = ( P2(j) - Y ) / ( P2(j) - P2(j1) ) + B = 1.0d+00 - B0 + + G = B0 * F(i,j1) + B * F(i,j) + G0 = B0 * F(i1,j1) + B * F(i1,j) + S = A0 * G0 + A * G + + G = B0 * Fx(i,j1) + B * Fx(i,j) + G0 = B0 * Fx(i1,j1) + B * Fx(i1,j) + Sx1 = A0 * G0 + A * G + + G = B0 * Fy(i,j1) + B * Fy(i,j) + G0 = B0 * Fy(i1,j1) + B * Fy(i1,j) + Sy1 = A0 * G0 + A * G + + end subroutine CalcLinFun2_1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module LinFun2 !******************************************************************************** diff --git a/tools/mesont/TMDPotGen/Makefile b/tools/mesont/TMDPotGen/Makefile new file mode 100644 index 0000000000..b09fbb05e7 --- /dev/null +++ b/tools/mesont/TMDPotGen/Makefile @@ -0,0 +1,35 @@ +#--------------------------------------------------------------------------------------------------- +# +# This is Makefile for builing the executable TMDPotGen +# +# Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, 2020, Version 13.00 +# +#--------------------------------------------------------------------------------------------------- +EXEPATH = . + +F90 = ifort +F90FLAGS = -Ofast -mcmodel=medium +#F90 = pgf90 +#F90FLAGS = -fast -mcmodel=medium +LDFLAGS = + +OBJS = TPMLib.o LinFun2.o Spline1.o Spline2.o TPMGeom.o TubePotBase.o TubePotTrue.o TubePotMono.o TMDPotGen.o +EXE = $(EXEPATH)/TMDPotGen + +# compile and load +default: + @echo " " + @echo "Compiling Code of Program TMDPotGen" + @echo "FORTRAN 90" + $(MAKE) $(EXE) + +$(EXE): $(OBJS) + $(F90) $(F90FLAGS) $(LDFLAGS) -o $(EXE) $(OBJS) + +.SUFFIXES: .f90 .o +.f90.o: + $(F90) $(F90FLAGS) -c $*.f90 + +clean: + rm -f *.o + diff --git a/tools/mesont/TMDPotGen/Spline1.f90 b/tools/mesont/TMDPotGen/Spline1.f90 new file mode 100644 index 0000000000..d2df8d0e8c --- /dev/null +++ b/tools/mesont/TMDPotGen/Spline1.f90 @@ -0,0 +1,177 @@ +module Spline1 !************************************************************************************ +! +! One-dimensional cubic spline function. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!*************************************************************************************************** + +implicit none + +contains !****************************************************************************************** + + real*8 function ValueSpline1_0 ( X, Xi, Xi_1, Yi, Yi_1, Mi, Mi_1, Hi_1 ) !!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: X, Xi, Xi_1, Yi, Yi_1, Mi, Mi_1, Hi_1 + real*8 :: H26, HL, HR + !------------------------------------------------------------------------------------------- + H26 = Hi_1 * Hi_1 / 6.0 + Hl = X - Xi_1 + Hr = Xi - X + ValueSpline1_0 = ( ( Mi_1 * Hr * Hr * Hr + Mi * Hl * Hl * Hl ) / 6.0 + ( Yi_1 - Mi_1 * H26 ) * Hr & + + ( Yi - Mi * H26 ) * Hl ) / Hi_1 + end function ValueSpline1_0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine ValueSpline1_1 ( S, S1, X, Xi, Xi_1, Yi, Yi_1, Mi, Mi_1, Hi_1 ) !!!!!!!!!!!!!!!!! + real*8, intent(out) :: S, S1 + real*8, intent(in) :: X, Xi, Xi_1, Yi, Yi_1, Mi, Mi_1, Hi_1 + real*8 :: H6, H26, HL, HR, HL2, HR2 + !------------------------------------------------------------------------------------------- + H6 = Hi_1 / 6.0d+00 + H26 = Hi_1 * H6 + HL = X - Xi_1 + HR = Xi - X + HL2 = HL * HL + HR2 = HR * HR + S = ( ( Mi_1 * HR2 * Hr + Mi * HL2 * Hl ) / 6.0 + ( Yi_1 - Mi_1 * H26 ) * HR + ( Yi - Mi * H26 ) * HL ) / Hi_1 + S1 = ( ( Mi * HL2 - Mi_1 * HR2 ) / 2.0d+00 + Yi - Yi_1 ) / Hi_1 - H6 * ( Mi - Mi_1 ) + end subroutine ValueSpline1_1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine sprogonka3 ( N, K0, K1, K2, F, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer*4, intent(in) :: N + real*8, dimension(0:N-1), intent(in) :: K0, K1, K2 + real*8, dimension(0:N-1), intent(inout) :: F, X + real*8 :: D + integer*4 :: i + !------------------------------------------------------------------------------------------- + X(0) = F(0) / K1(0) + F(0) = - K2(0) / K1(0) + do i = 1, N - 1 + D = - ( K1(i) + F(i-1) * K0(i) ) + X(i) = ( K0(i) * X(i-1) - F(i) ) / D + F(i) = K2(i) / D + end do + do i = N - 2, 0, -1 + X(i) = X(i) + F(i) * X(i+1) + end do + end subroutine sprogonka3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CreateSpline1 ( CL, CR, N, P, F, M, D, K0, K1, K2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer*4, intent(in) :: CL, CR, N + real*8, dimension (0:N-1), intent(in) :: P, F + real*8, dimension (0:N-1), intent(inout):: M, D, K0, K1, K2 + integer*4 :: i + real*8 :: Z + !------------------------------------------------------------------------------------------- + do i = 1, N - 1 + K0(i) = P(i) - P(i-1) + K1(i) = ( F(i) - F(i-1) ) / K0(i) + end do + select case ( CL ) + case (1) + K1(0) = 2.0d+00 / 3.0d+00 + K2(0) = 1.0d+00 / 3.0d+00 + D (0) = 2 * ( K1(1) - M(0) ) / K0(1) + case (2) + K1(0) = 1.0d+00 + K2(0) = 0.0d+00 + D(0) = M(0) + case (3) + K1(0) = 1.0d+00 + K2(0) = 0.0d+00 + D(0) = 0.0d+00 + end select + Z = K1(N-1) + do i = 1, N - 2 + D(i) = 6.0d+00 * ( K1(i+1) - K1(i) ) + K2(i) = K0(i+1) + K1(i) = 2.0d+00 * ( K2(i) + K0(i) ) + end do + select case ( CR ) + case (1) + D(N-1) = 2.0d+00 * ( M(N-1) - Z ) / K0(N-1) + K1(N-1) = 2.0d+00 / 3.0d+00 + K0(N-1) = 1.0d+00 / 3.0d+00 + case (2) + K1(N-1) = 1.0d+00 + K0(N-1) = 0.0d+00 + D(N-1) = M(N-1) + case (3) + K1(N-1) = 1.0d+00 + K0(N-1) = 0.0d+00 + D(N-1) = 0.0d+00 + end select + call sprogonka3 ( N, K0, K1, K2, D, M ) + end subroutine CreateSpline1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function CalcSpline1_0 ( i, X, N, P, F, M ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer*4, intent(in) :: i, N + real*8, intent(in) :: X + real*8, dimension(0:N-1), intent(in) :: P, F, M + integer*4 :: j + real*8 :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH + !------------------------------------------------------------------------------------------- + j = i - 1 + HL = X - P(j) + HR = P(i) - X + H = P(i) - P(j) + H6 = H / 6.0d+00 + H26 = H * H6 + HL2 = HL * HL + HR2 = HR * HR + HLH = HL / H + HRH = HR / H + CalcSpline1_0 = ( M(j) * HR2 * HRH + M(i) * HL2 * HLH ) / 6.0d+00 + ( F(j) - M(j) * H26 ) * HRH & + + ( F(i) - M(i) * H26 ) * HLH + end function CalcSpline1_0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CalcSpline1_1 ( S, S1, i, X, N, P, F, M ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: S, S1 + integer*4, intent(in) :: i, N + real*8, intent(in) :: X + real*8, dimension(0:N-1), intent(in) :: P, F, M + integer*4 :: j + real*8 :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH + !------------------------------------------------------------------------------------------- + j = i - 1 + HL = X - P(j) + HR = P(i) - X + H = P(i) - P(j) + H6 = H / 6.0d+00 + H26 = H * H6 + HL2 = HL * HL + HR2 = HR * HR + HLH = HL / H + HRH = HR / H + S = ( M(j) * HR2 * HRH + M(i) * HL2 * HLH ) / 6.0d+00 + ( F(j) - M(j) * H26 ) * HRH + ( F(i) - M(i) * H26 ) * HLH + S1 = ( ( M(i) * HL2 - M(j) * HR2 ) / 2.0d+00 + F(i) - F(j) ) / H - H6 * ( M(i) - M(j) ) + end subroutine CalcSpline1_1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CalcSpline1_2 ( S, S1, S2, i, X, N, P, F, M ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: S, S1, S2 + integer*4, intent(in) :: i, N + real*8, intent(in) :: X + real*8, dimension(0:N-1), intent(in) :: P, F, M + integer*4 :: j + real*8 :: HL, HR, H, H6, H26, HR2, HL2, HRH, HLH + !------------------------------------------------------------------------------------------- + j = i - 1 + HL = X - P(j) + HR = P(i) - X + H = P(i) - P(j) + H6 = H / 6.0d+00 + H26 = H * H6 + HL2 = HL * HL + HR2 = HR * HR + HLH = HL / H + HRH = HR / H + S = ( M(j) * HR2 * HRH + M(i) * HL2 * HLH ) / 6.0d+00 + ( F(j) - M(j) * H26 ) * HRH + ( F(i) - M(i) * H26 ) * HLH + S1 = ( ( M(i) * HL2 - M(j) * HR2 ) / 2.0d+00 + F(i) - F(j) ) / H - H6 * ( M(i) - M(j) ) + S2 = M(j) * HRH + M(i) * HLH + end subroutine CalcSpline1_2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module Spline1 !******************************************************************************** + \ No newline at end of file diff --git a/tools/mesont/TMDPotGen/Spline2.f90 b/tools/mesont/TMDPotGen/Spline2.f90 new file mode 100644 index 0000000000..8b3239991a --- /dev/null +++ b/tools/mesont/TMDPotGen/Spline2.f90 @@ -0,0 +1,171 @@ +module Spline2 !************************************************************************************ +! +! Two-dimensional cubic spline function. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017 +! +!*************************************************************************************************** + +use Spline1 + +implicit none + +contains !****************************************************************************************** + + subroutine CreateSpline2 ( CL, CD, CR, CU, N1, N2, N, P1, P2, F, Fxx, Fyy, Fxxyy, FF, MM, DD, K0, K1, K2 ) + integer*4, intent(in) :: CL, CD, CR, CU, N1, N2, N + real*8, dimension(0:N1-1), intent(in) :: P1 + real*8, dimension(0:N2-1), intent(in) :: P2 + real*8, dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy + real*8, dimension(0:N-1), intent(inout) :: FF, MM, DD, K0, K1, K2 + integer*4 :: II + !------------------------------------------------------------------------------------------- + do II = 0, N2 - 1 + FF(0:N1-1) = F(0:N1-1,II) + MM(0) = Fxx(0,II) + MM(N1-1) = Fxx(N1-1,II) + call CreateSpline1 ( CL, CR, N1, P1, FF, MM, DD, K0, K1, K2 ) + Fxx(0:N1-1,II) = MM(0:N1-1) + end do + do II = 0, N1 - 1 + MM(0) = Fyy(II,0) + MM(N-1) = Fyy(II,N2-1) + FF(0:N2-1) = F(II,0:N2-1) + call CreateSpline1 ( CD, CU, N2, P2, FF, MM, DD, K0, K1, K2 ) + Fyy(II,0:N2-1) = MM(0:N2-1) + end do + FF(0:N1-1) = Fyy(0:N1-1,0 ) + call CreateSpline1 ( 3, 3, N1, P1, FF, MM, DD, K0, K1, K2 ) + Fxxyy(0:N1-1,0) = MM(0:N1-1) + FF(0:N1-1) = Fyy(0:N1-1,N2-1 ) + call CreateSpline1 ( 3, 3, N1, P1, FF, MM, DD, K0, K1, k2 ) + Fxxyy(0:N1-1,N2-1) = MM(0:N1-1) + do II = 1, N1 - 2 + MM(0) = Fxxyy(II,0) + MM(N-1) = Fxxyy(II,N2-1) + FF(0:N2-1) = Fxx(II,0:N2-1) + call CreateSpline1 ( 2 , 2, N2, P2, FF, MM, DD, K0, K1, K2 ) + Fxxyy(II,0:N2-1) = MM(0:N2-1) + end do + end subroutine CreateSpline2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CreateSpline2Ext ( CL, CD, CR, CU, N1, N1A, N2, N2A, N, P1, P2, F, Fxx, Fyy, Fxxyy, FF, MM, DD, K0, K1, K2 ) + integer*4, intent(in) :: CL, CD, CR, CU, N1, N1A, N2, N2A, N + real*8, dimension(0:N1-1), intent(in) :: P1 + real*8, dimension(0:N2-1), intent(in) :: P2 + real*8, dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy + real*8, dimension(0:N-1), intent(inout) :: FF, MM, DD, K0, K1, K2 + integer*4 :: II + !------------------------------------------------------------------------------------------- + Fxx = 0.0d+00 + Fyy = 0.0d+00 + Fxxyy = 0.0d+00 + + do II = 0, N2A + FF(0:N1-1) = F(0:N1-1,II) + MM(0) = Fxx(0,II) + MM(N1-1) = Fxx(N1-1,II) + call CreateSpline1 ( CL, CR, N1, P1, FF, MM, DD, K0, K1, K2 ) + Fxx(0:N1-1,II) = MM(0:N1-1) + end do + + do II = N2A + 1, N2 - 1 + FF(0:N1-N1A-1) = F(N1A:N1-1,II) + MM(0) = Fxx(N1A,II) + MM(N1-N1A-1) = Fxx(N1-1,II) + call CreateSpline1 ( CL, CR, N1 - N1A, P1, FF, MM, DD, K0, K1, K2 ) + Fxx(N1A:N1-1,II) = MM(0:N1-N1A-1) + end do + + do II = 0, N1A - 1 + MM(0) = Fyy(II,0) + MM(N2A) = Fyy(II,N2A) + FF(0:N2A) = F(II,0:N2A) + call CreateSpline1 ( CD, CU, N2A + 1, P2, FF, MM, DD, K0, K1, K2 ) + Fyy(II,0:N2A) = MM(0:N2A) + end do + + do II = N1A, N1 - 1 + MM(0) = Fyy(II,0) + MM(N-1) = Fyy(II,N2-1) + FF(0:N2-1) = F(II,0:N2-1) + call CreateSpline1 ( CD, CU, N2, P2, FF, MM, DD, K0, K1, K2 ) + Fyy(II,0:N2-1) = MM(0:N2-1) + end do + + FF(0:N1-1) = Fyy(0:N1-1,0) + call CreateSpline1 ( 3, 3, N1, P1, FF, MM, DD, K0, K1, K2 ) + Fxxyy(0:N1-1,0) = MM(0:N1-1) + + FF(0:N1A) = Fyy(0:N1A,N2A) + call CreateSpline1 ( 3, 3, N1A + 1, P1, FF, MM, DD, K0, K1, K2 ) + Fxxyy(0:N1A,N2A) = MM(0:N1A) + + FF(0:N1-N1A-1) = Fyy(N1A:N1-1,N2-1 ) + call CreateSpline1 ( 3, 3, N1-N1A, P1, FF, MM, DD, K0, K1, K2 ) + Fxxyy(N1A:N1-1,N2-1) = MM(0:N1-N1A-1) + + do II = 1, N1A + MM(0) = Fxxyy(II,0) + MM(N2A) = Fxxyy(II,N2A) + FF(0:N2A) = Fxx(II,0:N2A) + call CreateSpline1 ( 2 , 2, N2A + 1, P2, FF, MM, DD, K0, K1, K2 ) + Fxxyy(II,0:N2A) = MM(0:N2A) + end do + + do II = N1A + 1, N1 - 2 + MM(0) = Fxxyy(II,0) + MM(N-1) = Fxxyy(II,N2-1) + FF(0:N2-1) = Fxx(II,0:N2-1) + call CreateSpline1 ( 2 , 2, N2, P2, FF, MM, DD, K0, K1, K2 ) + Fxxyy(II,0:N2-1) = MM(0:N2-1) + end do + + end subroutine CreateSpline2Ext !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function CalcSpline2_0 ( i, j, X, Y, N1, N2, P1, P2, F, Fxx, Fyy, Fxxyy ) !!!!!!!!!!! + integer*4, intent(in) :: i, j, N1, N2 + real*8, intent(in) :: X, Y + real*8, dimension(0:N1-1), intent(in) :: P1 + real*8, dimension(0:N2-1), intent(in) :: P2 + real*8, dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy + integer*4 :: i1, j1 + real*8 :: T, Gy_0, Gy_1, Gxxy_0, Gxxy_1 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + j1 = j - 1 + T = P2(j) - P2(j1) + Gy_0 = ValueSpline1_0 ( Y, P2(j), P2(j1), F(i,j), F(i,j1), Fyy(i,j), Fyy(i,j1), T ) + Gy_1 = ValueSpline1_0 ( Y, P2(j), P2(j1), F(i1,j), F(i1,j1), Fyy(i1,j), Fyy(i1,j1), T ) + Gxxy_0 = ValueSpline1_0 ( Y, P2(j), P2(j1), Fxx(i,j), Fxx(i,j1), Fxxyy(i,j), Fxxyy(i,j1), T ) + Gxxy_1 = ValueSpline1_0 ( Y, P2(j), P2(j1), Fxx(i1,j), Fxx(i1,j1), Fxxyy(i1,j), Fxxyy(i1,j1), T ) + CalcSpline2_0 = ValueSpline1_0 ( X, P1(i), P1(i1), Gy_0, Gy_1,Gxxy_0, Gxxy_1, P1(i) - P1(i1) ) + end function CalcSpline2_0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CalcSpline2_1 ( S, Sx1, Sy1, i, j, X, Y, N1, N2, P1, P2, F, Fxx, Fyy, Fxxyy ) !!! + real*8, intent(out) :: S, Sx1, Sy1 + integer*4, intent(in) :: i, j, N1, N2 + real*8, intent(in) :: X, Y + real*8, dimension(0:N1-1), intent(in) :: P1 + real*8, dimension(0:N2-1), intent(in) :: P2 + real*8, dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy + integer*4 :: i1, j1 + real*8 :: T, Gy_0, Gy_1, Gxxy_0, Gxxy_1 + real*8 :: Gyy_0, Gyy_1, Gxxyy_0, Gxxyy_1 + !------------------------------------------------------------------------------------------- + i1 = i - 1 + j1 = j - 1 + T = P2(j) - P2(j1) + call ValueSpline1_1 ( Gy_0, Gyy_0, Y, P2(j), P2(j1), F(i,j), F(i,j1), Fyy(i,j), Fyy(i,j1), T ) + call ValueSpline1_1 ( Gy_1, Gyy_1, Y, P2(j), P2(j1), F(i1,j), F(i1,j1), Fyy(i1,j), Fyy(i1,j1), T ) + call ValueSpline1_1 ( Gxxy_0, Gxxyy_0, Y, P2(j), P2(j1), Fxx(i,j), Fxx(i,j1), Fxxyy(i,j), Fxxyy(i,j1), T ) + call ValueSpline1_1 ( Gxxy_1, Gxxyy_1, Y, P2(j), P2(j1), Fxx(i1,j), Fxx(i1,j1), Fxxyy(i1,j), Fxxyy(i1,j1), T ) + call ValueSpline1_1 ( S, Sx1, X, P1(i), P1(i1), Gy_0, Gy_1,Gxxy_0, Gxxy_1, P1(i) - P1(i1) ) + Sy1 = ValueSpline1_0 ( X, P1(i), P1(i1), Gyy_0, Gyy_1,Gxxyy_0, Gxxyy_1, P1(i) - P1(i1) ) + end subroutine CalcSpline2_1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module Spline2 !******************************************************************************** diff --git a/tools/mesont/TMDPotGen/TMDPotGen.f90 b/tools/mesont/TMDPotGen/TMDPotGen.f90 new file mode 100644 index 0000000000..f4eabdd0ba --- /dev/null +++ b/tools/mesont/TMDPotGen/TMDPotGen.f90 @@ -0,0 +1,62 @@ +program TMDPotGen !********************************************************************************* +! +! Stand-alone generator of files containing tubular potential data for single-walled CNTs. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 13.00, 2020 +! +!*************************************************************************************************** + +use TubePotMono + +implicit none + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + integer*4 :: ChiIndM = 10 ! Chirality index m of nanotubes + integer*4 :: ChiIndN = 10 ! Chirality index n of nanotubes + +!--------------------------------------------------------------------------------------------------- +! Body +!--------------------------------------------------------------------------------------------------- + + TPMStartMode = 0 + + ! Reading and printing of governing parameters + call LoadGoverningParameters () + call PrintGoverningParameters () + + call TPBInit () + call TPMInit ( ChiIndM, ChiIndN ) + +contains !------------------------------------------------------------------------------------------ + + subroutine LoadGoverningParameters () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function reads governing parameters from xdt file + !------------------------------------------------------------------------------------------- + integer*4 :: Fuid, i + character*512 :: Msg + !------------------------------------------------------------------------------------------- + Fuid = OpenFile ( 'TMDPotGen.xdt', 'rt', '' ) + read ( unit = Fuid, fmt = '(i22)' ) ChiIndM + read ( unit = Fuid, fmt = '(i22)' ) ChiIndN + call CloseFile ( Fuid ) + end subroutine LoadGoverningParameters !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine PrintGoverningParameters () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function prints governing parameters to xlg file + !------------------------------------------------------------------------------------------- + integer*4 :: Fuid, i + !------------------------------------------------------------------------------------------- + Fuid = OpenFile ( 'TMDPotGen.xlg', 'wt', '' ) + write ( unit = Fuid, fmt = '(i22,a)' ) ChiIndM, ' : ChiIndM' + write ( unit = Fuid, fmt = '(i22,a)' ) ChiIndN, ' : ChiIndN' + call CloseFile ( Fuid ) + end subroutine PrintGoverningParameters !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end program TMDPotGen !***************************************************************************** diff --git a/tools/mesont/TMDPotGen/TMDPotGen.xdt b/tools/mesont/TMDPotGen/TMDPotGen.xdt new file mode 100644 index 0000000000..505d2fd3ad --- /dev/null +++ b/tools/mesont/TMDPotGen/TMDPotGen.xdt @@ -0,0 +1,2 @@ + 10 : ChiIndM + 10 : ChiIndN diff --git a/tools/mesont/TMDPotGen/TPMGeom.f90 b/tools/mesont/TMDPotGen/TPMGeom.f90 new file mode 100644 index 0000000000..280de38935 --- /dev/null +++ b/tools/mesont/TMDPotGen/TPMGeom.f90 @@ -0,0 +1,144 @@ +module TPMGeom !************************************************************************************ +! +! Geometry functions for TPM force field. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 13.00, 2020 +! +!*************************************************************************************************** + +use TPMLib + +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + + integer*4, parameter :: MD_LINES_NONPAR = 0 + integer*4, parameter :: MD_LINES_PAR = 1 + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + ! Coordinates of the whole domain + real*8 :: DomXmin, DomXmax, DomYmin, DomYmax, DomZmin, DomZmax + real*8 :: DomLX, DomLY, DomLZ + real*8 :: DomLXhalf, DomLYhalf, DomLZhalf + + ! Boundary conditions + integer*4 :: BC_X = 0 + integer*4 :: BC_Y = 0 + integer*4 :: BC_Z = 0 + + ! Skin parameter in NBL and related algorithms + real*8 :: Rskin = 1.0d+00 + +contains !****************************************************************************************** + + subroutine ApplyPeriodicBC ( R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This subroutine changes coordinates of the point according to periodic boundary conditions + ! it order to make sure that the point is inside the computational cell + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2), intent(inout) :: R + !------------------------------------------------------------------------------------------- + ! These commented lines implement the more general, but less efficient algorithm + !if ( BC_X == 1 ) R(0) = R(0) - DomLX * roundint ( R(0) / DomLX ) + !if ( BC_Y == 1 ) R(1) = R(1) - DomLY * roundint ( R(1) / DomLY ) + !if ( BC_Z == 1 ) R(2) = R(2) - DomLZ * roundint ( R(2) / DomLZ ) + if ( BC_X == 1 ) then + if ( R(0) .GT. DomLXHalf ) then + R(0) = R(0) - DomLX + else if ( R(0) .LT. - DomLXHalf ) then + R(0) = R(0) + DomLX + end if + end if + if ( BC_Y == 1 ) then + if ( R(1) .GT. DomLYHalf ) then + R(1) = R(1) - DomLY + else if ( R(1) .LT. - DomLYHalf ) then + R(1) = R(1) + DomLY + end if + end if + if ( BC_Z == 1 ) then + if ( R(2) .GT. DomLZHalf ) then + R(2) = R(2) - DomLZ + else if ( R(2) .LT. - DomLZHalf ) then + R(2) = R(2) + DomLZ + end if + end if + end subroutine ApplyPeriodicBC !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine LinePoint ( Displacement, Q, R1, L1, R0 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function calculates the point Q of projection of point R0 on line (R1,L1) + ! Q = R1 + Disaplacement * L1 + !------------------------------------------------------------------------------------------- + real*8, intent(inout) :: Displacement + real*8, dimension(0:2), intent(inout) :: Q + real*8, dimension(0:2), intent(in) :: R1, L1, R0 + !-------------------------------------------------------------------------------------------- + Q = R0 - R1 + ! Here we take into account periodic boundaries + call ApplyPeriodicBC ( Q ) + Displacement = S_V3xV3 ( Q, L1 ) + Q = R1 + Displacement * L1 + end subroutine LinePoint !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function LineLine ( H, cosA, D1, D2, L12, R1, L1, R2, L2, Prec ) !!!!!!!!!!!!!!!!! + ! This function determines the nearest distance H between two lines (R1,L1) and (R2,L2) + !------------------------------------------------------------------------------------------- + ! Input values: + ! R1, L1, point and direction of line 1 + ! R2, L2, point and direction of line 2 + ! Prec, precision for the case L1 * L2 = 0 (parallel lines) + ! Return values: + ! H, minimal distance between lines + ! cosA, cosine of angle between lines + ! D1, D2, displacements + ! L12, unit vector directed along the closes distance + !------------------------------------------------------------------------------------------- + real*8, intent(inout) :: H, cosA, D1, D2 + real*8, dimension(0:2), intent(out) :: L12 + real*8, dimension(0:2), intent(in) :: R1, L1, R2, L2 + !------------------------------------------------------------------------------------------- + real*8, intent(in) :: Prec + real*8, dimension(0:2) :: Q1, Q2, R + real*8 :: C, DD1, DD2, C1, C2 + !------------------------------------------------------------------------------------------- + cosA = S_V3xV3 ( L1, L2 ) + C = 1.0 - sqr ( cosA ) + if ( C < Prec ) then ! Lines are parallel to each other + LineLine = MD_LINES_PAR + return + end if + LineLine = MD_LINES_NONPAR + R = R2 - R1 + ! Here we take into account periodic boundaries + call ApplyPeriodicBC ( R ) + DD1 = S_V3xV3 ( R, L1 ) + DD2 = S_V3xV3 ( R, L2 ) + D1 = ( cosA * DD2 - DD1 ) / C + D2 = ( DD2 - cosA * DD1 ) / C + Q1 = R1 - D1 * L1 + Q2 = R2 - D2 * L2 + L12 = Q2 - Q1 + ! Here we take into account periodic boundaries + call ApplyPeriodicBC ( L12 ) + H = S_V3norm3 ( L12 ) + if ( H < Prec ) then ! Lines intersect each other + C1 = signum ( D1 ) + C2 = signum ( D1 ) * signum ( cosA ) + Q1 = C1 * L1 + Q2 = C2 * L2 + call V3_V3xxV3 ( L12, Q1, Q2 ) + call V3_ort ( L12 ) + else ! No intersection + L12 = L12 / H + end if + end function LineLine !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TPMGeom !******************************************************************************** diff --git a/tools/mesont/TMDPotGen/TPMLib.f90 b/tools/mesont/TMDPotGen/TPMLib.f90 new file mode 100644 index 0000000000..fe8e85916d --- /dev/null +++ b/tools/mesont/TMDPotGen/TPMLib.f90 @@ -0,0 +1,205 @@ +module TPMLib !************************************************************************************* +! +! Common constants, types, and functions for TPM force field. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 13.00, 2020 +! +!*************************************************************************************************** + +implicit none + +!--------------------------------------------------------------------------------------------------- +! Mathematical constants +!--------------------------------------------------------------------------------------------------- + + real*8, parameter :: M_PI_2 = 1.57079632679489661923 + real*8, parameter :: M_PI = 3.14159265358979323846 + real*8, parameter :: M_3PI_2 = 4.71238898038468985769 + real*8, parameter :: M_2PI = 6.28318530717958647692 + real*8, parameter :: M_PI_180 = 0.017453292519943295769 + +!--------------------------------------------------------------------------------------------------- +! Physical unit constants +!--------------------------------------------------------------------------------------------------- + + real*8, parameter :: K_AMU = 1.66056E-27 ! a.m.u. (atomic mass unit, Dalton) + real*8, parameter :: K_EV = 1.60217646e-19 ! eV (electron-volt) + + real*8, parameter :: K_MDLU = 1.0E-10 ! MD length unit (m) + real*8, parameter :: K_MDEU = K_EV ! MD energy unit (J) + real*8, parameter :: K_MDMU = K_AMU ! MD mass unit (kg) + real*8, parameter :: K_MDFU = K_MDEU / K_MDLU ! MD force unit (N) + real*8, parameter :: K_MDCU = K_MDEU / K_MDMU ! MD specific heat unit (J/(kg*K)) + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + integer*4 :: StdUID = 31 + +contains !****************************************************************************************** + +!--------------------------------------------------------------------------------------------------- +! Simple mathematical functions +!--------------------------------------------------------------------------------------------------- + + real*8 function rad ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: X + !------------------------------------------------------------------------------------------- + rad = X * M_PI_180 + end function rad !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function sqr ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: X + !------------------------------------------------------------------------------------------- + sqr = X * X + end function sqr !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function signum ( X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: X + !------------------------------------------------------------------------------------------- + if ( X > 0 ) then + signum = 1 + else if ( X < 0 ) then + signum = -1 + else + signum = 0 + end if + end function signum !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Vector & matrix functions +!--------------------------------------------------------------------------------------------------- + + real*8 function S_V3xx ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, dimension(0:2), intent(in) :: V + !------------------------------------------------------------------------------------------- + S_V3xx = V(0) * V(0) + V(1) * V(1) + V(2) * V(2) + end function S_V3xx !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function S_V3xV3 ( V1, V2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, dimension(0:2), intent(in) :: V1, V2 + !------------------------------------------------------------------------------------------- + S_V3xV3 = V1(0) * V2(0) + V1(1) * V2(1) + V1(2) * V2(2) + end function S_V3xV3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function S_V3norm3 ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, dimension(0:2), intent(in) :: V + !------------------------------------------------------------------------------------------- + S_V3norm3 = dsqrt ( V(0) * V(0) + V(1) * V(1) + V(2) * V(2) ) + end function S_V3norm3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine V3_ort ( V ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Vector production + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2), intent(inout) :: V + !------------------------------------------------------------------------------------------- + real*8 :: Vabs + !------------------------------------------------------------------------------------------- + Vabs = S_V3norm3 ( V ) + V(0) = V(0) / Vabs + V(1) = V(1) / Vabs + V(2) = V(2) / Vabs + end subroutine V3_ort !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine V3_V3xxV3 ( V, V1, V2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Vector production + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2), intent(out) :: V + real*8, dimension(0:2), intent(in) :: V1, V2 + !------------------------------------------------------------------------------------------- + V(0) = V1(1) * V2(2) - V1(2) * V2(1) + V(1) = V1(2) * V2(0) - V1(0) * V2(2) + V(2) = V1(0) * V2(1) - V1(1) * V2(0) + end subroutine V3_V3xxV3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Handling of spherical and Euler angles +!--------------------------------------------------------------------------------------------------- + + subroutine RotationMatrix3 ( M, Psi, Tet, Phi ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Ksi, Tet and Phi are Euler angles + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2,0:2), intent(out) :: M + real*8, intent(in) :: Psi, Tet, Phi + !------------------------------------------------------------------------------------------- + real*8 :: cK, sK, cT, sT, cP, sP + !------------------------------------------------------------------------------------------- + cK = dcos ( Psi ) + sK = dsin ( Psi ) + cT = dcos ( Tet ) + sT = dsin ( Tet ) + cP = dcos ( Phi ) + sP = dsin ( Phi ) + M(0,0) = cP * cK - sK * sP * cT + M(0,1) = cP * sK + sP * cT * cK + M(0,2) = sP * sT + M(1,0) = - sP * cK - cP * cT * sK + M(1,1) = - sP * sK + cP * cT * cK + M(1,2) = cP * sT + M(2,0) = sT * sK + M(2,1) = - sT * cK + M(2,2) = cT + end subroutine RotationMatrix3 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine EulerAngles ( Psi, Tet, L ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: Tet, Psi + real*8, dimension(0:2), intent(in) :: L + !------------------------------------------------------------------------------------------- + Tet = acos ( L(2) ) + Psi = atan2 ( L(1), L(0) ) + if ( Psi > M_3PI_2 ) then + Psi = Psi - M_3PI_2 + else + Psi = Psi + M_PI_2 + end if + end subroutine EulerAngles !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! File input and output +!--------------------------------------------------------------------------------------------------- + + integer*4 function OpenFile ( Name, Params, Path ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + character*(*), intent(in) :: Name, Params, Path + !------------------------------------------------------------------------------------------- + integer*4 :: Fuid + character*512 :: FullName, Msg, Name1, Action1, Status1, Form1, Position1 + !------------------------------------------------------------------------------------------- + OpenFile = StdUID + 1 + if ( Params(1:1) == 'r' ) then + Action1 = 'read' + Status1 = 'old' + Position1 = 'rewind' + else if ( Params(1:1) == 'w' ) then + Action1 = 'write' + Status1 = 'replace' + Position1 = 'rewind' + else if ( Params(1:1) == 'a' ) then + Action1 = 'write' + Status1 = 'old' + Position1 = 'append' + endif + if ( Params(2:2) == 'b' ) then + Form1 = 'binary' + else + Form1 = 'formatted' + endif + open ( unit = OpenFile, file = Name, form = Form1, action = Action1, status = Status1, position = Position1 ) + StdUID = StdUID + 1 + return + end function OpenFile !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CloseFile ( Fuid ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer*4, intent(inout) :: Fuid + !------------------------------------------------------------------------------------------- + if ( Fuid < 0 ) return + close ( unit = Fuid ) + Fuid = -1 + end subroutine CloseFile !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TPMLib !********************************************************************************* + diff --git a/tools/mesont/TMDPotGen/TubePotBase.f90 b/tools/mesont/TMDPotGen/TubePotBase.f90 new file mode 100644 index 0000000000..7990849b0c --- /dev/null +++ b/tools/mesont/TMDPotGen/TubePotBase.f90 @@ -0,0 +1,289 @@ +module TubePotBase !******************************************************************************** +! +! Non-Bonded pair interaction potential and transfer functions for atoms composing nanotubes. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 13.00, 2020 +! +!--------------------------------------------------------------------------------------------------- +! +! This module contains basic parameters for all modules involved into calculations of tubular +! potentials. +! +! It includes definitions of +! -- TPBU, Lennard-Jones (12-6) potential; +! -- TPBQ, Transfer function, +! +! All default values are adjusted for non-bonded carbon-carbon interaction in carbon nanotubes. +! +!*************************************************************************************************** + +use TPMLib + +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + + ! Types of the potential with respect to the breathing mode + integer*4, parameter :: TP_POT_MONO_R = 0 + integer*4, parameter :: TP_POT_POLY_R = 1 + + ! Maximum number of elements in corresponding tables + integer*4, parameter :: TPBNMAX = 2001 + + ! Numerical constants + real*8, parameter :: TPbConstD = 5.196152422706632d+00 ! = 3.0**1.5 + + ! Mass of C atom + real*8, parameter :: TPBMc = 12.0107d+00 ! (Da) + + ! Parameters of the Van der Waals interaction between carbon atoms in graphene sheets, see + ! Stuart S.J., Tutein A.B., Harrison J.A., J. Chem. Phys. 112(14), 2000 + real*8, parameter :: TPBEcc = 0.00284d+00 ! (eV) + real*8, parameter :: TPBScc = 3.4d+00 ! (A) + + ! Lattice parameter and surface number density of atoms for a graphene sheet, see + ! Dresselhaus et al, Carbon 33(7), 1995 + real*8, parameter :: TPBAcc = 1.421d+00 ! (A) + real*8, parameter :: TPBDcc = 4.0d+00 / ( TPBConstD * TPBAcc * TPBAcc ) ! (1/A^2) + + ! Specific heat of carbon nanotubes + real*8, parameter :: TPBSHcc = 600.0d+00 / K_MDCU ! (eV/(Da*K)) + + ! Cutoff distances for interactomic potential and transfer function. + ! Changes in these parameters can result in necessity to change some numerical parameters too. + real*8, parameter :: TPBRmincc = 0.001d+00 * TPBScc ! (A) + real*8, parameter :: TPBRcutoffcc = 3.0d+00 * TPBScc ! (A) + real*8, parameter :: TPBRcutoff1cc = 2.16d+00 * TPBScc ! (A) + + ! Parameters of the transfer function for non-bonded interaction between carbon atoms + real*8, parameter :: TPBQScc = 7.0d+00 ! (A) + real*8, parameter :: TPBQRcutoff1cc = 8.0d+00 ! (A) + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + logical :: TPErrCheck = .true. ! Set to .true. to generate diagnostic and warning messages + character*512 :: TPErrMsg = '' + + real*8 :: TPGeomPrec = 1.0d-06 ! Geometric precision, see TPInt + integer*4 :: TPPotType = TP_POT_MONO_R ! Type of the potential with respect to the breathing mode + + ! Parameters of the interatomic potential and atoms distribution at the nanotube surface + + real*8 :: TPBM = TPBMc ! Mass of an atom (Da) + real*8 :: TPBE = TPBEcc ! Depth of the energy well in (12-6) LJ interatomic potential (eV) + real*8 :: TPBS = TPBScc ! Sigma parameter of (12-6) LJ interatomic potential (A) + real*8 :: TPBD = TPBDcc ! Numerical density of atoms at the tube surface (1/A^2) + real*8 :: TPBSH = TPBSHcc ! Specific heat (eV/(Da*K)) + + real*8 :: TPBRmin = TPBRmincc ! (A) + real*8 :: TPBRcutoff = TPBRcutoffcc ! (A) + real*8 :: TPBRcutoff1 = TPBRcutoff1cc ! (A) + + ! Physical parameters of the transfer function + + real*8 :: TPBQS = TPBQScc ! Sigma parameter of the transfer function (A) + real*8 :: TPBQRcutoff1 = TPBQRcutoff1cc ! (A) + + ! Auxiliary variables + + real*8 :: TPBE4, TPBE24, TPBDRcutoff, TPBQDRcutoff + real*8 :: TPBQR0 ! Constant-value distance for the transfer function (A) + + ! Table of inter-particle potential, force, and transfer function + + integer*4 :: TPBN = TPBNMAX + real*8 :: TPBDR + real*8, dimension(0:TPBNMAX-1) :: TPBQ + real*8, dimension(0:TPBNMAX-1) :: TPBU, TPBdUdR + +contains !****************************************************************************************** + + integer*4 function TPBsizeof () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + TPBsizeof = 8 * ( size ( TPBQ ) + size ( TPBU ) + size ( TPBdUdR ) ) + end function TPBsizeof !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Interpolation +!--------------------------------------------------------------------------------------------------- + + real*8 function TPBQInt0 ( R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: R + !------------------------------------------------------------------------------------------- + real*8 :: Z, RR + integer*4 :: i + !------------------------------------------------------------------------------------------- + if ( R < TPBRmin ) then + !call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10,a,e20.10)' ) ': R < Rmin: R=', R, ', Rmin=', TPBRmin + !call Error ( 'TPBQInt0', TPErrMsg ) + elseif ( R > TPBRcutoff ) then + TPBQInt0 = 0.0d+00 + return + endif + RR = ( R - TPBRmin ) / TPBDR + i = int ( RR ) + RR = RR - i + Z = 1.0d+00 - RR + TPBQInt0 = TPBQ(i) * Z + TPBQ(i+1) * RR + end function TPBQInt0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function TPBUInt0 ( R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: R + !------------------------------------------------------------------------------------------- + real*8 :: Z, RR + integer*4 :: i + !------------------------------------------------------------------------------------------- + if ( R < TPBRmin ) then + !call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10,a,e20.10)' ) ': R < Rmin: R=', R, ', Rmin=', TPBRmin + !call Error ( 'TPBUInt0', TPErrMsg ) + elseif ( R > TPBRcutoff ) then + TPBUInt0 = 0.0d+00 + return + endif + RR = ( R - TPBRmin ) / TPBDR + i = int ( RR ) + RR = RR - i + Z = 1.0d+00 - RR + TPBUInt0 = TPBU(i) * Z + TPBU(i+1) * RR + end function TPBUInt0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPBUInt1 ( U, dUdR, R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: U, dUdR + real*8, intent(in) :: R + !------------------------------------------------------------------------------------------- + real*8 :: Z, RR + integer*4 :: i + !------------------------------------------------------------------------------------------- + if ( R < TPBRmin ) then + !call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10,a,e20.10)' ) ': R < Rmin: R=', R, ', Rmin=', TPBRmin + !call Error ( 'TPBUInt1', TPErrMsg ) + elseif ( R > TPBRcutoff ) then + TPBU = 0.0d+00 + TPBdUdR = 0.0d+00 + return + endif + RR = ( R - TPBRmin ) / TPBDR + i = int ( RR ) + RR = RR - i + Z = 1.0d+00 - RR + U = TPBU(i) * Z + TPBU(i+1) * RR + dUdR = TPBdUdR(i) * Z + TPBdUdR(i+1) * RR + end subroutine TPBUInt1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Calculation +!--------------------------------------------------------------------------------------------------- + + real*8 function TPBQCalc0 ( R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: R + !------------------------------------------------------------------------------------------- + real*8 :: Z, t, S + !------------------------------------------------------------------------------------------- + if ( R > TPBRcutoff ) then + TPBQCalc0 = 0.0d+00 + else if ( R < TPBQR0 ) then + TPBQCalc0 = 1.0d+00 + else + Z = TPBQS / R + Z = Z * Z * Z + Z = Z * Z + TPBQCalc0 = 4.0d+00 * ( 1.0d+00 - Z ) * Z + if ( R > TPBQRcutoff1 ) then + t = ( R - TPBQRcutoff1 ) / TPBQDRcutoff + S = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + TPBQCalc0 = TPBQCalc0 * S + endif + endif + end function TPBQCalc0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function TPBUCalc0 ( R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: R + !------------------------------------------------------------------------------------------- + real*8 :: Z, t, S + !------------------------------------------------------------------------------------------- + if ( R > TPBRcutoff ) then + TPBUCalc0 = 0.0d+00 + else + Z = TPBS / R + Z = Z * Z * Z + Z = Z * Z + TPBUCalc0 = TPBE4 * ( Z - 1.0d+00 ) * Z + if ( R > TPBRcutoff1 ) then + t = ( R - TPBRcutoff1 ) / TPBDRcutoff + S = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + TPBUCalc0 = TPBUCalc0 * S + endif + endif + end function TPBUCalc0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPBUCalc1 ( U, dUdR, R ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: U, dUdR + real*8, intent(in) :: R + real*8 :: Z, t, S, dSdR + !------------------------------------------------------------------------------------------- + if ( R > TPBRcutoff ) then + U = 0.0d+00 + dUdR = 0.0d+00 + else + Z = TPBS / R + Z = Z * Z * Z + Z = Z * Z + U = TPBE4 * ( Z - 1.0d+00 ) * Z + dUdR = TPBE24 * ( 2.0d+00 * Z - 1.0d+00 ) * Z / R + if ( R > TPBRcutoff1 ) then + t = ( R - TPBRcutoff1 ) / TPBDRcutoff + S = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + dSdR = 6.0d+00 * t * ( t - 1.0d+00 ) / TPBDRcutoff + dUdR = dUdR * S + U * dSdR + U = U * S + endif + endif + end subroutine TPBUCalc1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPBSegmentForces ( F1, F2, F, M, Laxis, L ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, dimension(0:2), intent(out) :: F1, F2 + real*8, dimension(0:2), intent(in) :: F, M, Laxis + real*8, intent(in) :: L + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2) :: FF, MM, FFF + !------------------------------------------------------------------------------------------- + FF = 0.5d+00 * F + MM = M / L + call V3_V3xxV3 ( FFF, MM, Laxis ) + F1 = FF - FFF + F2 = FF + FFF + end subroutine TPBSegmentForces !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Initialization +!--------------------------------------------------------------------------------------------------- + + subroutine TPBInit () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8 :: R + integer*4 :: i + !------------------------------------------------------------------------------------------- + TPBE4 = 4.0d+00 * TPBE + TPBE24 = - 24.0d+00 * TPBE + TPBDRcutoff = TPBRcutoff - TPBRcutoff1 + TPBQDRcutoff = TPBRcutoff - TPBQRcutoff1 + TPBQR0 = TPBQS * 2.0d+00 ** ( 1.0d+00 / 6.0d+00 ) + TPBDR = ( TPBRcutoff - TPBRmin ) / ( TPBN - 1 ) + R = TPBRmin + do i = 0, TPBN - 1 + TPBQ(i) = TPBQCalc0 ( R ) + call TPBUCalc1 ( TPBU(i), TPBdUdR(i), R ) + R = R + TPBDR + enddo + end subroutine TPBInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TubePotBase !**************************************************************************** diff --git a/tools/mesont/TMDPotGen/TubePotMono.f90 b/tools/mesont/TMDPotGen/TubePotMono.f90 new file mode 100644 index 0000000000..97ddc8c4a5 --- /dev/null +++ b/tools/mesont/TMDPotGen/TubePotMono.f90 @@ -0,0 +1,1681 @@ +module TubePotMono !******************************************************************************** +! +! Approximate tubular potentials and transfer functions for mono-radius tubes +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 13.00, 2020 +! +!--------------------------------------------------------------------------------------------------- +! +! Four potentials and transfer functions are determined in this module: +! +! 1. SSTP (segment - semi-infinite tube parallel): Linear density of the potential along +! the segment axis which is produced by a parallel semi-infinite tube. 2D tables for this potential +! are generated at initialization or can be loaded from a file +! +! 2. STP (segment - tube parallel): Linear density of the potential along the segment axis +! which is produced by a parallel infinite tube. This is only a particular case of the SSTP potential, +! but it is considered separately for computational efficiency. 1D tables of this potential are taken +! from 2D tables of the SSTP potential. +! +! 3. SST (segment - semi-infinite tube): Potential for a segment produced by an arbitrary- +! oriented semi-infinite tube. Data of this potential can not be kept in 2D tables, therefore all +! data are calculated 'on fly' with the help of SSTP potential and numerical integration along the +! segment axis. +! +! 4. ST (segment - tube): A potential for a segment produced by a arbitrary-oriented +! infinitely long tube. 2D tables for this potential are generated at initialization or can be +! loaded from a file. +! +!*************************************************************************************************** + +use TPMLib +use TPMGeom +use TubePotBase +use TubePotTrue +use LinFun2 +use Spline2 + +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + + integer*4, parameter :: TPMNZMAX = 129 + integer*4, parameter :: TPMNEMAX = 128 + + integer*4, parameter :: TPMNHMAX = 1001 + integer*4, parameter :: TPMNXMAX = 1001 + integer*4, parameter :: TPMNMAX = 1001 + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + integer*4 :: TPMStartMode = 1 + + character*512 :: TPMFile = 'MESONT-TABTP.xrs' + integer*4 :: TPMUnitID ! Unit for the tabulated potential file + + + integer*4 :: TPMNZ = TPMNZMAX + integer*4 :: TPMNZ1 = TPMNZMAX - 1 + integer*4 :: TPMNE = TPMNEMAX + integer*4 :: TPMNE1 = TPMNEMAX - 1 + + integer*4 :: TPMNH = TPMNHMAX + integer*4 :: TPMNH1 = TPMNHMAX - 1 + integer*4 :: TPMNX = TPMNXMAX + integer*4 :: TPMNX1 = TPMNXMAX - 1 + + integer :: TPMChiIndM ! Chirality index M + integer :: TPMChiIndN ! Chirality index N + real*8 :: TPMR1 + real*8 :: TPMR2 + + real*8 :: TPMHmax + real*8 :: TPMDH + + ! Parameters of empirical correction functions + + integer*4 :: TPMAN = 20 + real*8 :: TPMAHmin + real*8 :: TPMAHmax + real*8 :: TPMADH + real*8, dimension(0:TPMNHMAX-1) :: TPMAH, TPMAF, TPMAFxx + + ! Fitting parameters that depend on the SWCNT chirality + + real*8 :: TPMCaA = 0.22d+00 ! 0.22 for (10,10) CNTs + real*8 :: TPMCeA = 0.35d+00 ! 0.35 for (10,10) CNTs + real*8 :: TPMAHmin0 = 10.0d+00 ! 10.0 A for (10,10) CNTs + + ! Parameters of SSTP integrator + + real*8 :: TPMDE + real*8, dimension(0:TPMNEMAX-1) :: TPMCE, TPMSE + + ! Additional parameters for SSTP potential + + real*8 :: TPMSSTPDelta = 0.25d+00 + integer*4 :: TPMSSTPNH + integer*4 :: TPMSSTPNX + + real*8 :: TPMSSTPX1 + real*8 :: TPMSSTPXmax + real*8 :: TPMSSTPDX + + real*8, dimension(0:TPMNHMAX-1,0:TPMNXMAX-1) :: TPMSSTPG + real*8, dimension(0:TPMNHMAX-1,0:TPMNXMAX-1) :: TPMSSTPF, TPMSSTPFxx, TPMSSTPFyy, TPMSSTPFxxyy + real*8, dimension(0:TPMNHMAX-1) :: TPMSSTPH + real*8, dimension(0:TPMNXMAX-1) :: TPMSSTPX + + ! Additional parameters for STP potential + + ! In calculation of this potential some parameters of SSTP potential are also used. + ! In particular, STP potential has no its own integrator. All data comes from SSTP integrator. + ! It does not result in any computational inefficiency unless the STP potential is used without SSTP one. + + integer*4 :: TPMNN = 10 + real*8, dimension(0:TPMNHMAX-1) :: TPMSTPG + real*8, dimension(0:TPMNHMAX-1) :: TPMSTPF, TPMSTPFxx + + ! Parameters for ST potential + + ! Minimal gap dh for ST-potential + real*8 :: TPMSTDelta = 1.0d+00 + ! Number of subdivisions for every grid step in ST-integrator + integer*4 :: TPMSTNXS = 10 + real*8 :: TPMSTXmax + real*8 :: TPMSTH1 + real*8 :: TPMSTH2 + real*8 :: TPMSTDH12 + + real*8, dimension(0:TPMNHMAX-1,0:TPMNXMAX-1) :: TPMSTG + real*8, dimension(0:TPMNHMAX-1,0:TPMNXMAX-1) :: TPMSTF, TPMSTFxx, TPMSTFyy, TPMSTFxxyy + real*8, dimension(0:TPMNHMAX-1) :: TPMSTH + real*8, dimension(0:TPMNXMAX-1) :: TPMSTX + + ! Switching parameters + + ! Height switch (at H=0 in SST-potential) + integer*4 :: TPMHSwitch = 0 ! 1, use h-switch; 0, do not use the switch + real*8 :: TPMHS = 3.0d+00 ! Switch height, Angstrom + + ! Angle switch + integer*4 :: TPMASwitch = 0 ! 1, use a-switch; 0, do not use the switch + real*8 :: TPMAS = 3.0d+00 ! Switch angle, degree + real*8 :: TPMASMin + real*8 :: TPMASMax + real*8 :: TPMASDelta + + ! These variables are used to print error message if intertube force filed fails + integer*4 :: Err_CNT1 = 0, Err_CNT1_Node = 0, Err_CNT2 = 0 + integer*4 :: Err_CNT2_Node1 = 0, Err_CNT2_Node2 = 0, Err_EType = 0 + +contains !****************************************************************************************** + + integer*4 function TPMsizeof () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + TPMsizeof = 8 * ( size ( TPMAH ) + size ( TPMAF ) + size ( TPMAFxx ) & + + size ( TPMCE ) + size ( TPMSE ) + size ( TPMSSTPG ) + size ( TPMSSTPF ) & + + size ( TPMSSTPFxx ) + size ( TPMSSTPFyy ) + size ( TPMSSTPFxxyy ) & + + size ( TPMSSTPH ) + size ( TPMSSTPX ) + size ( TPMSTPG ) + size ( TPMSTPF ) & + + size ( TPMSTPFxx ) + size ( TPMSTG ) + size ( TPMSTF ) + size ( TPMSTFxx ) & + + size ( TPMSTFyy ) + size ( TPMSTFxxyy ) + size ( TPMSTH ) + size ( TPMSTX ) ) + end function TPMsizeof !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Printing error message if intertube force field fails +!--------------------------------------------------------------------------------------------------- + + subroutine PrintTPErrMsg () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !write ( TPErrMsg, fmt = '(a,i8,a,i8,a,i8,a,i8,a,i8,a,i1)' ) 'CNT ', Err_CNT1, ' [', Err_CNT1_Node,'] with CNT ', & + ! & Err_CNT2, ' [', Err_CNT2_Node1, ', ', Err_CNT2_Node2, '] E=', Err_EType + !call PrintStdLogMsg ( TPErrMsg ) + end subroutine PrintTPErrMsg !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! SSTP: Linear potential density for the tube interacting with parallel semi-infinite tube +!--------------------------------------------------------------------------------------------------- + + subroutine TPMSSTPIntegrator ( Q, U, H, D ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function calculates the transfer function Q and potential U between an infinitely long + ! tube and a cross-section of another parallel tube for given height H and displacement D. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U + real*8, intent(in) :: H, D + !------------------------------------------------------------------------------------------- + integer*4 :: i, j, k + real*8 :: C, Zmin, Zmax, DZ, R1X, R1Y, R2X, R2Y, R2Z, R, Rcutoff2 + !------------------------------------------------------------------------------------------- + Q = 0.0d+00 + U = 0.0d+00 + Zmin = D - TPBRcutoff + Zmax = D + TPBRcutoff + Rcutoff2 = TPBRcutoff * TPBRcutoff + if ( Zmin < 0.0d+00 ) Zmin = 0.0d+00 + DZ = ( Zmax - Zmin ) / TPMNZ1 + do i = 0, TPMNE1 ! Integration over the section of the first tube + R1X = TPMR1 * TPMCE(i) + R1Y = TPMR1 * TPMSE(i) + do j = 0, TPMNE1 ! !Integration over the section of the second tube + R2X = TPMR1 * TPMCE(j) + H + R2Y = TPMR1 * TPMSE(j) + R2Z = Zmin - D + do k = 0, TPMNZ1 ! Integration over the length of the second tube + R = sqr ( R2X - R1X ) + sqr ( R2Y - R1Y ) + sqr ( R2Z ) + if ( R < Rcutoff2 ) then + R = dsqrt ( R ) + if ( k == 0 .or. k == TPMNZ1 ) then + Q = Q + 0.5d+00 * TPBQCalc0 ( R ) + U = U + 0.5d+00 * TPBUCalc0 ( R ) + else + Q = Q + TPBQCalc0 ( R ) + U = U + TPBUCalc0 ( R ) + end if + end if + R2Z = R2Z + DZ + end do + end do + end do + C = sqr ( TPMDE ) * TPMR1 * TPMR2 * DZ + Q = Q * C + U = U * sqr ( TPBD ) * C + end subroutine TPMSSTPIntegrator !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSSTPInt0 ( Q, U, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q and potential U for the SSTP potential + ! calculated by interpolation in the table without switch. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U + real*8, intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer*4 :: i, j + real*8 :: XX + !------------------------------------------------------------------------------------------- + i = 1 + int ( H / TPMDH ) + j = 1 + int ( ( X + TPMSSTPXMax ) / TPMSSTPDX ) + if ( ( i < TPMSSTPNH ) .and. ( j > TPMSSTPNX ) ) then + !call PrintTPErrMsg () + !!call PrintStdLogMsg (TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10,a,e20.10)' ) 'Tubes intersect each other: H=', H, ', X=', X + !call Error ( 'TPMSSTPInt0', TPErrMsg ) + end if + if ( i > TPMNH1 ) then + Q = 0.0d+00 + U = 0.0d+00 + TPMSSTPInt0 = 0 + return + end if + if ( X .le. - TPMSSTPXmax ) then + j = 1 + XX = - TPMSSTPXmax + else if ( X .ge. TPMSSTPXmax ) then + j = TPMNX1 + XX = TPMSSTPXmax + else + XX = X + end if + Q = CalcLinFun2_0 ( i, j, H, XX, TPMNH, TPMNX, TPMSSTPH, TPMSSTPX, TPMSSTPG ) + U = CalcSpline2_0 ( i, j, H, XX, TPMNH, TPMNX, TPMSSTPH, TPMSSTPX, TPMSSTPF, TPMSSTPFxx, & + TPMSSTPFyy, TPMSSTPFxxyy ) + TPMSSTPInt0 = 1 + end function TPMSSTPInt0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSSTPInt0S ( Q, U, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q and potential U for the SSTP potential + ! calculated by interpolation in the table and switch to the case of zero H. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U + real*8, intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer*4 :: IntSign + real*8 :: t, W, Qa, Ua + !------------------------------------------------------------------------------------------- + if ( TPMHSwitch == 0 ) then + TPMSSTPInt0S = TPMSSTPInt0 ( Q, U, H, X ) + else + if ( H > TPMHS ) then + TPMSSTPInt0S = TPMSSTPInt0 ( Q, U, H, X ) + else + t = H / TPMHS + W = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + TPMSSTPInt0S = TPMSSTPInt0 ( Q, U, H, X ) + IntSign = TPMSSTPInt0 ( Qa, Ua, 0.0d+00, X ) + Q = W * Qa + ( 1.0d+00 - W ) * Q + U = W * Ua + ( 1.0d+00 - W ) * U + end if + end if + end function TPMSSTPInt0S !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSSTPInt1 ( Q, U, Uh, Ux, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q, potential U, and derivatives Uh=dU/dH and + ! Ux=dU/dX for the SSTP potential calculated by interpolation in the table without switch. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U, Uh, Ux + real*8, intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer*4 :: i, j + real*8 :: XX + !------------------------------------------------------------------------------------------- + i = 1 + int ( H / TPMDH ) + j = 1 + int ( ( X + TPMSSTPXMax ) / TPMSSTPDX ) + if ( ( i < TPMSSTPNH ) .and. ( j > TPMSSTPNX ) ) then + !call PrintTPErrMsg () + !!call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10,a,e20.10)' ) 'Tubes intersect each other: H=', H, ', X=', X + !call Error ( 'TPMSSTPInt1', TPErrMsg ) + end if + if ( i > TPMNH1 ) then + Q = 0.0d+00 + U = 0.0d+00 + Uh = 0.0d+00 + Ux = 0.0d+00 + TPMSSTPInt1 = 0 + return + end if + if ( X .le. - TPMSSTPXmax ) then + j = 1 + XX = - TPMSSTPXmax + else if ( X .ge. TPMSSTPXmax ) then + j = TPMNX1 + XX = TPMSSTPXmax + else + XX = X + end if + Q = CalcLinFun2_0 ( i, j, H, XX, TPMNH, TPMNX, TPMSSTPH, TPMSSTPX, TPMSSTPG ) + call CalcSpline2_1 ( U, Uh, Ux, i, j, H, XX, TPMNH, TPMNX, TPMSSTPH, TPMSSTPX, TPMSSTPF, & + TPMSSTPFxx, TPMSSTPFyy, TPMSSTPFxxyy ) + TPMSSTPInt1 = 1 + end function TPMSSTPInt1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSSTPInt1S ( Q, U, Uh, Ux, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q, potential U, and derivatives Uh=dU/dH and + ! Ux=dU/dX for the SSTP potential calculated by interpolation in the table and switch to + ! the case of zero H. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U, Uh, Ux + real*8, intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer*4 :: IntSign + real*8 :: t, W, W1, dWdH, Qa, Ua, Uha, Uxa + !------------------------------------------------------------------------------------------- + if ( TPMHSwitch == 0 ) then + TPMSSTPInt1S = TPMSSTPInt1 ( Q, U, Uh, Ux, H, X ) + else + if ( H > TPMHS ) then + TPMSSTPInt1S = TPMSSTPInt1 ( Q, U, Uh, Ux, H, X ) + else + t = H / TPMHS + W = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + dWdH = 6.0d+00 * t * ( t - 1.0d+00 ) / TPMHS + TPMSSTPInt1S = TPMSSTPInt1 ( Q, U, Uh, Ux, H, X ) + IntSign = TPMSSTPInt1 ( Qa, Ua, Uha, Uxa, 0.0d+00, X ) + W1 = 1.0d+00 - W + Q = W * Qa + W1 * Q + U = W * Ua + W1 * U + Uh = W1 * Uh + ( Ua - U ) * dWdH + Ux = W * Uxa + W1 * Ux + end if + end if + end function TPMSSTPInt1S !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSSTPWrite () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function writes the table of the SSTP potential to a disk file. + !------------------------------------------------------------------------------------------- + integer*4 :: i, j + !------------------------------------------------------------------------------------------- + write ( unit = TPMUnitID, fmt = '(4i8)' ) TPMChiIndM, TPMChiIndN, TPMNH1, TPMNX1 + do i = 0, TPMNH1 + do j = 0, TPMNX1 + if ( ( i .ge. TPMSSTPNH ) .or. ( j .le. TPMSSTPNX ) ) write ( unit = TPMUnitID, fmt = '(2e26.17)' ) TPMSSTPG(i,j), TPMSSTPF(i,j) + end do + end do + end subroutine TPMSSTPWrite !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSSTPRead () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function reads the table of the SSTP potential from a disk file. + !------------------------------------------------------------------------------------------- + integer*4 :: i, j + integer*4 :: iTPMChiIndM, iTPMChiIndN, iTPMNH1, iTPMNX1 + !------------------------------------------------------------------------------------------- + read ( unit = TPMUnitID, fmt = '(4i8)' ) iTPMChiIndM, iTPMChiIndN, iTPMNH1, iTPMNX1 + if ( iTPMChiIndM .NE. TPMChiIndM .OR. iTPMChiIndN .NE. TPMChiIndN ) then + print *, 'ERROR in [TPMSSTPRead]: iTPMChiIndM .NE. TPMChiIndM .OR. iTPMChiIndN .NE. TPMChiIndN' + stop + end if + if ( iTPMNH1 .NE. TPMNH1 .OR. iTPMNX1 .NE. TPMNX1 ) then + print *, 'ERROR in [TPMSSTPRead]: iTPMNH1 .NE. TPMNH1 .OR. iTPMNX1 .NE. TPMNX1' + stop + end if + do i = 0, TPMNH1 + do j = 0, TPMNX1 + if ( ( i .ge. TPMSSTPNH ) .or. ( j .le. TPMSSTPNX ) ) read ( unit = TPMUnitID, fmt = '(2e26.17)' ) TPMSSTPG(i,j), TPMSSTPF(i,j) + end do + end do + end subroutine TPMSSTPRead !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSSTPInit () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function calculates the table of the SSTP potential. + !------------------------------------------------------------------------------------------- + integer*4 :: i, j + real*8 :: E + character*512 :: Msg + real*8, dimension(0:TPMNMAX-1) :: FF, DD, MM, K0, K1, K2 + !------------------------------------------------------------------------------------------- + TPMDE = M_2PI / TPMNE + E = 0.0d+00 + do i = 0, TPMNE1 + TPMCE(i) = cos ( E ) + TPMSE(i) = sin ( E ) + E = E + TPMDE + end do + do i = 0, TPMNH1 + TPMSSTPH(i) = TPMDH * i + end do + TPMSSTPX1 = - 2.0d+00 * TPMSSTPDelta + TPMSSTPXmax = TPBRcutoff + TPMSSTPDelta + TPMSSTPDX = 2.0 * TPMSSTPXmax / TPMNX1 + do j = 0, TPMNX1 + TPMSSTPX(j) = - TPMSSTPXmax + TPMSSTPDX * j + end do + TPMSSTPNH = 1 + int ( ( TPMR1 + TPMR2 + TPMSSTPDelta ) / TPMDH ) + TPMSSTPNX = int ( ( TPMSSTPXMax + TPMSSTPX1 ) / TPMSSTPDX ) - 1 + if ( TPMStartMode == 0 ) then + do i = 0, TPMNH1 + do j = 0, TPMNX1 + if ( ( i .ge. TPMSSTPNH ) .or. ( j .le. TPMSSTPNX ) ) then + call TPMSSTPIntegrator ( TPMSSTPG(i,j), TPMSSTPF(i,j), TPMSSTPH(i), TPMSSTPX(j) ) + print '(2i5,a,e20.10,a,e20.10,a,e20.10,a,e20.10)', i, j, ' H=', TPMSSTPH(i), & + ', X=', TPMSSTPX(j), ', Q=', TPMSSTPG(i,j), ', U=', TPMSSTPF(i,j) + end if + end do + end do + call TPMSSTPWrite () + else + call TPMSSTPRead () + end if + call CreateSpline2Ext ( 3, 3, 3, 3, TPMNH, TPMSSTPNH, TPMNX, TPMSSTPNX, TPMNMAX, TPMSSTPH, & + TPMSSTPX, TPMSSTPF, TPMSSTPFxx, TPMSSTPFyy, TPMSSTPFxxyy, FF, MM, DD, K0, K1, K2 ) + end subroutine TPMSSTPInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! STP potential for an infinite tube interacting with a parallel segment. No actual initialization +! is necessary for this potential, since the data are taken from the table for SSTP potentials. +!--------------------------------------------------------------------------------------------------- + + integer*4 function TPMSTPInt0 ( Q, U, H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q and potential U for the STP potential + ! calculated with interpolation in the table. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U + real*8, intent(in) :: H + !------------------------------------------------------------------------------------------- + integer*4 :: i + !------------------------------------------------------------------------------------------- + i = 1 + int ( H / TPMDH ) + if ( i < TPMSSTPNH ) then + !call PrintTPErrMsg () + !!call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10)' ) 'Tubes intersect each other: H=', H + !call Error ( 'TPMSTPInt0', TPErrMsg ) + end if + if ( H > TPMHmax ) then + Q = 0.0d+00 + U = 0.0d+00 + TPMSTPInt0 = 0 + return + end if + if ( i == TPMNH ) i = TPMNH - 1 + Q = CalcLinFun1_0 ( i, H, TPMNH, TPMSSTPH, TPMSTPG ) + U = CalcSpline1_0 ( i, H, TPMNH, TPMSSTPH, TPMSTPF, TPMSTPFxx ) + TPMSTPInt0 = 1 + end function TPMSTPInt0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSTPInt1 ( Q, U, dUdH, H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the transfer function Q, potential U, and derivative dUdH for + ! the STP potential calculated by interpolation in the table. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U, dUdH + real*8, intent(in) :: H + integer*4 :: i + !------------------------------------------------------------------------------------------- + i = 1 + int ( H / TPMDH ) + if ( i < TPMSSTPNH ) then + !call PrintTPErrMsg () + !!call PrintStdLogMsg ( TPErrMsg ) + !write ( TPErrMsg, '(a,e20.10)' ) 'Tubes intersect each other: H=', H + !call Error ( 'TPMSTPInt0', TPErrMsg ) + end if + if ( H > TPMHmax ) then + Q = 0.0d+00 + U = 0.0d+00 + dUdH = 0.0d+00 + TPMSTPInt1 = 0 + return + end if + Q = CalcLinFun1_0 ( i, H, TPMNH, TPMSSTPH, TPMSTPG ) + call CalcSpline1_1 ( U, dUdH, i, H, TPMNH, TPMSSTPH, TPMSTPF, TPMSTPFxx ) + TPMSTPInt1 = 1 + end function TPMSTPInt1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSTPInit () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function initializes the table of the STP potential. + !------------------------------------------------------------------------------------------- + TPMSTPG(0:TPMNH1) = TPMSSTPG(0:TPMNH1,TPMNX1) + TPMSTPF(0:TPMNH1) = TPMSSTPF(0:TPMNH1,TPMNX1) + TPMSTPFxx(0:TPMNH1) = TPMSSTPFxx(0:TPMNH1,TPMNX1) + end subroutine TPMSTPInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Fitting functions for SST and ST potential. +! This correction functions are chosen empirically to improve accuracy of SST and ST potentials. +!--------------------------------------------------------------------------------------------------- + + subroutine TPMAInit ( X1_1, X1_2, X2_1, X2_2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: X1_1, X1_2, X2_1, X2_2 + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2) :: R1_1, R1_2, R2_1, R2_2 + real*8, dimension(0:2) :: Fa, Ma + real*8 :: Qa, Ua, Qb, Ub, X, H, HH, Ucoeff, Uamin, Ubmin + integer*4 :: i, j, IntSign + real*8, dimension(0:TPMNHMAX-1) :: D, K0, K1, K2 + integer*4 :: iTPMChiIndM, iTPMChiIndN, iTPMAN + !------------------------------------------------------------------------------------------- + TPMAHmin = TPMR1 + TPMR2 + TPMSTDelta + TPMAHmax = TPMR1 + TPMR2 + 0.95d+00 * TPBRcutoff + TPMADH = ( TPMAHmax - TPMAHmin ) / ( TPMAN - 1 ) + if ( TPMStartMode == 1 ) then + read ( unit = TPMUnitID, fmt = '(4i8)' ) iTPMChiIndM, iTPMChiIndN, iTPMAN + if ( iTPMChiIndM .NE. TPMChiIndM .OR. iTPMChiIndN .NE. TPMChiIndN ) then + print *, 'ERROR in [TPMAInit]: iTPMChiIndM .NE. TPMChiIndM .OR. iTPMChiIndN .NE. TPMChiIndN' + stop + end if + if ( iTPMAN .NE. TPMAN ) then + print *, 'ERROR in [TPMAInit]: iTPMAN .NE. TPMAN' + stop + end if + do i = 0, TPMAN - 1 + TPMAH(i) = TPMAHmin + i * TPMADH + read ( unit = TPMUnitID, fmt = * ) TPMAF(i) + end do + call CreateSpline1 ( 3, 3, TPMAN, TPMAH, TPMAF, TPMAFxx, D, K0, K1, K2 ) + return + end if + call TPTInit ( TPMR1, TPMR2, TPTNXMAX, TPTNEMAX ) + do i = 0, TPMAN - 1 + TPMAH(i) = TPMAHmin + i * TPMADH + call TPTGetEnds ( R1_1, R1_2, R2_1, R2_2, X1_1, X1_2, X2_1, X2_2, TPMAH(i), M_PI_2 ) + X = - ( X1_2 - X1_1 ) / 2.0d+00 + do j = 0, ( TPTNXMAX - 1 ) / 2 + HH = sqrt ( TPMAH(i) * TPMAH(i) + sqr ( X * sin ( M_PI_2 ) ) ) + IntSign = TPMSTPInt0 ( Qb, Ub, HH ) + call TPTSetSegPosition2 ( TPTSeg1, R1_1, R1_2 ) + call TPTSetSegPosition2 ( TPTSeg2, R2_1, R2_2 ) + IntSign = TPTSectionPotential ( Qa, Ua, Fa, Ma, TPTSeg1, j, TPTSeg2 ) + if ( j == 0 ) then + Uamin = Ua + Ubmin = Ub + else + if ( Ua < Uamin ) then + Uamin = Ua + end if + if ( Ub < Ubmin ) then + Ubmin = Ub + end if + end if + X = X + TPTSeg1%DX + end do + TPMAF(i) = Uamin / Ubmin + end do + write ( unit = TPMUnitID, fmt = '(4i8)' ) TPMChiIndM, TPMChiIndN, TPMAN + do i = 0, TPMAN - 1 + write ( unit = TPMUnitID, fmt = * ) TPMAF(i) + end do + call CreateSpline1 ( 3, 3, TPMAN, TPMAH, TPMAF, TPMAFxx, D, K0, K1, K2 ) + end subroutine TPMAInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function TPMA0 ( H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: H + !------------------------------------------------------------------------------------------- + integer*4 :: i + real*8 :: A0, t, S + !------------------------------------------------------------------------------------------- + if ( H > TPMAHmax ) then + TPMA0 = 1.0d+00 + return + else if ( H < TPMAHmin ) then + if ( H < TPMAHmin0 ) then + TPMA0 = 1.5d+00 + return + end if + A0 = 1.5d+00 + t = ( H - TPMAHmin0 ) / TPMAHmin + S = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + TPMA0 = ( 1.0d+00 - S ) * CalcSpline1_0 ( 1, H, TPMAN, TPMAH, TPMAF, TPMAFxx ) + A0 * S + return + end if + i = 1 + int ( ( H - TPMAHmin ) / TPMADH ) + TPMA0 = CalcSpline1_0 ( i, H, TPMAN, TPMAH, TPMAF, TPMAFxx ) + end function TPMA0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMA1 ( A, Ah, H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: A, Ah + real*8, intent(in) :: H + !------------------------------------------------------------------------------------------- + integer*4 :: i + real*8 :: A0, t, S, dSdH + !------------------------------------------------------------------------------------------- + if ( H > TPMAHmax ) then + A = 1.0d+00 + Ah = 0.0d+00 + return + else if ( H < TPMAHmin ) then + if ( H < TPMAHmin0 ) then + A = 1.5d+00 + Ah = 0.0d+00 + return + end if + A0 = 1.5d+00 + t = ( H - TPMAHmin0 ) / TPMAHmin + S = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + dSdH = 6.0d+00 * t * ( t - 1.0d+00 ) / TPMAHmin + call CalcSpline1_1 ( A, Ah, 1, H, TPMAN, TPMAH, TPMAF, TPMAFxx ) + Ah = Ah * ( 1.0d+00 - S ) + dSdH * ( A0 - A ) + A = A * ( 1.0d+00 - S ) + A0 * S + return + end if + i = 1 + int ( ( H - TPMAHmin ) / TPMADH ) + call CalcSpline1_1 ( A, Ah, i, H, TPMAN, TPMAH, TPMAF, TPMAFxx ) + end subroutine TPMA1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function TPMCu0 ( H, cosA, sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the correction function for the magnitude of the potential. + !------------------------------------------------------------------------------------------- + real*8, intent(in) :: H, cosA, sinA + !------------------------------------------------------------------------------------------- + TPMCu0 = 1.0d+00 + ( TPMA0 ( H ) - 1.0d+00 ) * sqr ( sinA ) + end function TPMCu0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMCu1 ( Cu, CuH, CuA, H, cosA, sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! The subroutine calculates the correction function Cu for magnitude of the potential and + ! its derivatives CuH and CuA. + !------------------------------------------------------------------------------------------- + real*8, intent(ouT) :: Cu, CuH, CuA + real*8, intent(in) :: H, cosA, sinA + real*8 :: AA, AAh, D + !------------------------------------------------------------------------------------------- + call TPMA1 ( AA, AAh, H ) + D = sqr ( sinA ) + AA = AA - 1.0d+00 + Cu = 1.0d+00 + AA * D + CuH = AAh * D + CuA = AA * 2.0d+0 * cosA * sinA + end subroutine TPMCu1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function TPMCa0 ( cosA, sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the correction function for the argument of the potential. + ! If correction is not necessary, it returns sinA. + !------------------------------------------------------------------------------------------- + real*8, intent(in) :: cosA, sinA + !------------------------------------------------------------------------------------------- + TPMCa0 = sinA / ( 1.0d+00 - TPMCaA * sqr ( sinA ) ) + end function TPMCa0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMCa1 ( Ca, CaA, Ka, KaA, cosA, sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This subroutine calculates the correction function Cu for the depth of the potential well + ! and its derivatives CuH and CuA. If correction is not necessary, it returns Ca = sinA + ! and CaA = cosA. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Ca, CaA, Ka, KaA + real*8, intent(in) :: cosA, sinA + !------------------------------------------------------------------------------------------- + Ka = 1.0d+00 / ( 1.0d+00 - TPMCaA * sqr ( sinA ) ) + Ca = sinA * Ka + KaA = 2.0d+00 * TPMCaA * sinA * cosA * sqr ( Ka ) + CaA = cosA * Ka + sinA * KaA + end subroutine TPMCa1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function TPMCe0 ( sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the correction function for the argument of the potential. + ! If correction is not necessary, it returns sinA. + !------------------------------------------------------------------------------------------- + real*8, intent(in) :: sinA + !------------------------------------------------------------------------------------------- + TPMCe0 = 1.0d+00 - TPMCeA * sinA * sinA + end function TPMCe0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMCe1 ( Ce, CeA, Ke, cosA, sinA ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! If correction is not necessary, it returns Ce = 1 and CeA = 0. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Ce, CeA, Ke + real*8, intent(in) :: cosA, sinA + !------------------------------------------------------------------------------------------- + Ce = 1.0d+00 - TPMCeA * sinA * sinA + CeA = - 2.0d+00 * TPMCeA * sinA * cosA + Ke = TPMCeA + end subroutine TPMCe1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! SST Potential for the semi-infinite tube interacting with segment. +! This potential does not need any initialization. All necessary data is taken from tables of the +! SSTP potential. +!--------------------------------------------------------------------------------------------------- + + integer*4 function TPMSSTPotential ( Q, U, X1, X2, H, cosA, D, N ) !!!!!!!!!!!!!!!!!!!!!!!!! + ! This function calculates the transfer function Q and potential U applied to a segment + ! from a semi-infinite tube based on the numerical integration (trapezoid rule) along + ! the segment axis for non-parallel objects. + ! Relative position of the nanotube and segment are given by axial positions of the segment + ! ends X1 and X2, height H, cosA= cos(A), where A is the cross-axis angle, and displacement + ! D of the nanotube end. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U + real*8, intent(in) :: X1, X2, H, cosA, D + integer*4, intent(in) :: N ! Number of nodes for numerical integration + real*8 :: sinA, Qs, Us, DX, X, XX, HH, Cu, Ca, Ce + integer*4 :: i + !------------------------------------------------------------------------------------------- + Q = 0.0d+00 + U = 0.0d+00 + DX = ( X2 - X1 ) / ( N - 1 ) + X = X1 + sinA = dsqrt ( 1.0d+00 - cosA * cosA ) + Cu = TPMCu0 ( H, cosA, sinA ) + Ca = TPMCa0 ( cosA, sinA ) + Ce = TPMCe0 ( sinA ) + TPMSSTPotential = 0 + do i = 0, N - 1 + XX = X * cosA - Ce * D + HH = sqrt ( H * H + sqr ( X * Ca ) ) + if ( TPMSSTPInt0S ( Qs, Us, HH, XX ) > 0 ) TPMSSTPotential = 1 + if ( i == 0 .or. i == N - 1 ) then + Q = Q + 0.5d+00 * Qs + U = U + 0.5d+00 * Us + else + Q = Q + Qs + U = U + Us + end if + X = X + DX + end do + Q = Cu * Q * DX + U = Cu * U * DX + end function TPMSSTPotential !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSSTPotentialPar ( Q, U, R1_1, Laxis1, R2_1, Laxis2, L1, N ) !!!!!!!!!! + ! Potential applied to a segment from a semi-infinite tube is calculated by the numerical + ! integration (trapezoid rule) along the segment axis for parallel objects. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U + real*8, dimension(0:2), intent(in) :: R1_1, Laxis1, R2_1, Laxis2 + real*8, intent(in) :: L1 + integer*4, intent(in) :: N ! Number of nodes for numerical integration + !------------------------------------------------------------------------------------------- + real*8 :: Qs, Us, DX, X, S, H + real*8, dimension(0:2) :: R1, L12 + integer*4 :: i + !------------------------------------------------------------------------------------------- + DX = L1 / ( N - 1 ) + X = 0.0d+00 + Q = 0.0d+00 + U = 0.0d+00 + TPMSSTPotentialPar = 0 + do i = 0, N - 1 + R1 = R1_1 + X * Laxis1 + call LinePoint ( S, L12, R2_1, Laxis2, R1 ) + L12 = L12 - R1 + call ApplyPeriodicBC ( L12 ) + H = S_V3norm3 ( L12 ) + if ( TPMSSTPInt0S ( Qs, Us, H, S ) > 0 ) then + TPMSSTPotentialPar = 1 + if ( i == 0 .or. i == TPMNN - 1 ) then + Q = Q + 0.5d+00 * Qs + U = U + 0.5d+00 * Us + else + Q = Q + Qs + U = U + Us + end if + X = X + DX + end if + end do + Q = Q * DX + U = U * DX + end function TPMSSTPotentialPar !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSSTForces ( Q, U, F1, F2, Fd, X1, X2, H, cosA, D, N ) !!!!!!!!!!!!!!!! + ! Potential and forces applied to a segment from a semi-infinite tube are calculated + ! by the numerical integration (trapezoid rule) along the segment axis. + ! Non-parallel case. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U, Fd + real*8, dimension(0:2), intent(out) :: F1, F2 + real*8, intent(in) :: X1, X2, H, cosA, D + integer*4, intent(in) :: N ! Number of nodes for numerical integration + !------------------------------------------------------------------------------------------- + real*8 :: DX, sinA + real*8 :: Qs, Us, Ush, Usx, Fx, Fy, Fz + real*8 :: C, C1, C2, I0, Ih, Ih1, Ih2, Ix, Ix1, X, XX, HH + real*8 :: Ca, CaA, Ka, KaA, Cu, CuH, CuA, Ce, CeA, Ke, Uh, Ua + integer*4 :: IntSign, i + !------------------------------------------------------------------------------------------- + I0 = 0.0d+00 + Ih = 0.0d+00 + Ih1 = 0.0d+00 + Ih2 = 0.0d+00 + Ix = 0.0d+00 + Ix1 = 0.0d+00 + Q = 0.0d+00 + U = 0.0d+00 + F1 = 0.0d+00 + F2 = 0.0d+00 + Fd = 0.0d+00 + sinA = dsqrt ( 1.0d+00 - cosA * cosA ) + X = X1 + DX = ( X2 - X1 ) / ( N - 1 ) + TPMSSTForces = 0 + call TPMCa1 ( Ca, CaA, Ka, KaA, cosA, sinA ) + call TPMCu1 ( Cu, CuH, CuA, H, cosA, sinA ) + call TPMCe1 ( Ce, CeA, Ke, cosA, sinA ) + do i = 0, N - 1 + XX = X * cosA - Ce * D + HH = sqrt ( H * H + sqr ( X * Ca ) ) + if ( TPMSSTPInt1S ( Qs, Us, Ush, Usx, HH, XX ) > 0 ) TPMSSTForces = 1 + if ( i == 0 .or. i == N - 1 ) then + Qs = 0.5d+0 * Qs + Us = 0.5d+0 * Us + Ush = 0.5d+0 * Ush + Usx = 0.5d+0 * Usx + end if + if ( HH .le. TPGeomPrec ) then + Ush = 0.0d+00 + else + Ush = Ush / HH + end if + Q = Q + Qs + I0 = I0 + Us + Ih = Ih + Ush + Ih1 = Ih1 + X * Ush + Ih2 = Ih2 + X * X * Ush + Ix = Ix + Usx + Ix1 = Ix1 + X * Usx + X = X + DX + end do + if ( TPMSSTForces == 0 ) return + + C = DX * Cu + I0 = I0 * C + Ih = Ih * C + Ih1 = Ih1 * C + Ih2 = Ih2 * C + Ix = Ix * C + Ix1 = Ix1 * C + + DX = X2 - X1 + + Q = Q * C + U = I0 + Uh = ( CuH * U / Cu + h * Ih ) / DX + Ua = ( CuA * I0 / Cu + Ca * CaA * Ih2 - sinA * Ix1 - CeA * D * Ix ) / DX + + C1 = Ka * Ka * Ih1 + C = h * ( C1 + cosA * Ke * Ix ) / DX + F1(0) = X2 * Uh - C + F2(0) = C - X1 * Uh + + C = ( cosA * sinA * C1 + ( Ke * sinA - sinA ) * Ix ) / DX + F1(1) = Ua - X2 * C + F2(1) = X1 * C - Ua + + C1 = Ca * Ca * Ih1 + cosA * Ix + C2 = Ca * Ca * Ih2 + cosA * Ix1 + F1(2) = ( U - X2 * C1 + C2 ) / DX + F2(2) = ( X1 * C1 - C2 - U ) / DX + + Fd = Ce * Ix + end function TPMSSTForces !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSSTForcesPar ( Q, U, F1, F2, Fd, R1_1, Laxis1, R2_1, Laxis2, L1, N ) ! + ! Potential and forces applied to a segment from a semi-infinite tube are calculated by + ! numerical integration (trapezoid rule) along the segment axis. + ! Parallel case. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U, Fd + real*8, dimension(0:2), intent(out) :: F1, F2 + real*8, dimension(0:2), intent(in) :: R1_1, Laxis1, R2_1, Laxis2 + real*8, intent(in) :: L1 + integer*4, intent(in) :: N ! Number of nodes for numerical integration + !------------------------------------------------------------------------------------------- + real*8 :: Qs, Us, Ush, Usx, DX, X, S, H, Beta, Gamma + real*8, dimension(0:2) :: R1, L12, Fs + integer*4 :: i, N1 + !------------------------------------------------------------------------------------------- + Q = 0.0d+00 + U = 0.0d+00 + F1 = 0.0d+00 + F2 = 0.0d+00 + Fd = 0.0d+00 + X = 0.0d+00 + N1 = N - 1 + DX = L1 / N1 + TPMSSTForcesPar = 0 + do i = 0, N1 + R1 = R1_1 + X * Laxis1 + call LinePoint ( S, L12, R2_1, Laxis2, R1 ) + L12 = L12 - R1 + call ApplyPeriodicBC ( L12 ) + H = S_V3norm3 ( L12 ) + if ( TPMSSTPInt1S ( Qs, Us, Ush, Usx, H, S ) > 0 ) then + TPMSSTForcesPar = 1 + if ( H .ge. TPGeomPrec ) then + Fs = Ush * L12 / H - Usx * Laxis2 + else + Fs = - Usx * Laxis2 + end if + Beta = real ( i ) / N1 + Gamma = 1.0d+00 - Beta + if ( i == 0 .or. i == N1 ) then + Q = Q + 0.5d+00 * Qs + U = U + 0.5d+00 * Us + Fd = Fd + 0.5d+00 * Usx + Gamma = 0.5d+00 * Gamma + Beta = 0.5d+000 * Beta + else + Q = Q + Qs + U = U + Us + Fd = Fd + Usx + end if + F1 = F1 + Gamma * Fs + F2 = F2 + Beta * Fs + end if + X = X + DX + end do + Q = Q * DX + U = U * DX + Fd = Fd * DX + Fs = U * Laxis1 / L1 + F1 = DX * F1 + Fs + F2 = DX * F2 - Fs + end function TPMSSTForcesPar !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! ST: Potential for an infinite tube interacting with a segment +!-------------------------------------------------------------------------------------------------- + + ! + ! These functions are used to smooth the boundaries in (H,X) domain for ST potential + ! + + real*8 function TPMSTXMin0 ( H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: H + !------------------------------------------------------------------------------------------- + real*8 :: X + !------------------------------------------------------------------------------------------- + if ( H < TPMSTH1 ) then + TPMSTXMin0 = sqrt ( TPMSTH2 * TPMSTH2 - H * H ) + return + else if ( H > TPMSTH2 ) then + TPMSTXMin0 = 0.0d+00 + return + end if + X = ( H - TPMSTH1 ) / TPMSTDH12 + TPMSTXMin0 = sqrt ( TPMSTH2 * TPMSTH2 - H * H ) & + * ( 1.0d+00 - X * X * X * ( 3.0d+00 * X * ( 2.0d+00 * X - 5.0d+00 ) + 10.0d+00 ) ) + end function TPMSTXMin0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + real*8 function TPMSTXMax0 ( H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: H + !------------------------------------------------------------------------------------------- + TPMSTXMax0 = sqrt ( TPMSTXMax * TPMSTXMax - H * H ) + end function TPMSTXMax0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSTXMin1 ( XMin, dXMindH, H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: XMin, dXMindH + real*8, intent(in) :: H + !------------------------------------------------------------------------------------------- + real*8 :: X, F, dFdX + !------------------------------------------------------------------------------------------- + if ( H < TPMSTH1 ) then + XMin = sqrt ( TPMSTH2 * TPMSTH2 - H * H ) + dXMindH = - H / XMin + return + else if ( H > TPMSTH2 ) then + XMin = 0.0d+00 + dXMindH = 0.0d+00 + return + end if + X = ( H - TPMSTH1 ) / TPMSTDH12 + F = 1.0d+00 - X * X * X * ( 3.0d+00 * X * ( 2.0d+00 * X - 5.0d+00 ) + 10.0d+00 ) + X = X * ( X - 1.0d+00 ) + dFdX = - 30.0d+00 * X * X + XMin = sqrt ( TPMSTH2 * TPMSTH2 - H * H ) + dXMindH = - H * F / XMin + XMin * dFdX / TPMSTDH12 + XMin = XMin * F + end subroutine TPMSTXMin1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSTXMax1 ( XMax, dXMaxdH, H ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: XMax, dXMaxdH + real*8, intent(in) :: H + !------------------------------------------------------------------------------------------- + XMax = sqrt ( TPMSTXMax * TPMSTXMax - H * H ) + dXMaxdH = - H / XMax + end subroutine TPMSTXMax1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! ST (segment-tube) table + ! + + subroutine TPMSTIntegrator ( G, F, Q, U, H, X, DX ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(inout) :: G, F, Q, U + real*8, intent(in) :: H, X, DX + !------------------------------------------------------------------------------------------- + real*8 :: FFx, HH, DDX + integer*4 :: IntSign + !------------------------------------------------------------------------------------------- + DDX = 0.5 * DX + G = G + Q * DDX + F = F + U * DDX + Q = 0.0d+00 + U = 0.0d+00 + HH = dsqrt ( sqr ( H ) + sqr ( X ) ) + if ( HH > TPMHmax ) return + IntSign = TPMSTPInt0 ( Q, U, HH ) + if ( IntSign == 1 ) then + G = G + Q * DDX + F = F + U * DDX + end if + end subroutine TPMSTIntegrator !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSTInt0 ( G, F, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: G, F + real*8, intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer*4 :: i, j + real*8 :: S, XA, XXX, XXXX, XMin, XMax + !------------------------------------------------------------------------------------------- + if ( H > TPMHmax ) then + G = 0.0d+00 + F = 0.0d+00 + TPMSTInt0 = 0 + return + else if ( H < 0.0d+00 ) then + G = 0.0d+00 + F = 0.0d+00 + TPMSTInt0 = 2 + !call PrintTPErrMsg () + !!call PrintStdLogMsg ( TPErrMsg ) + !all Error ( 'TPMSTInt0', 'H < 0' ) + !!return + end if + S = signum ( X ) + XA = dabs ( X ) + i = 1 + int ( H / TPMDH ) + if ( i > TPMNH1 ) i = TPMNH1 + XMin = TPMSTXMin0 ( H ) + XMax = TPMSTXMax0 ( H ) + XXX = ( XA - XMin ) / ( XMax - XMin ) + if ( XXX < 0.0d+00 ) then + j = 1 + XXXX = 0.0d+00 + !call PrintTPErrMsg () + !write ( TPErrMsg, '(a,e20.10,a,e20.10,a,e20.10)' ) 'X < XMin, X=', XA, ', XMin=', XMin, ', H=', H + !call Error ( 'TPMSTInt0', TPErrMsg ) + else if ( XXX .ge. 1.0d+00 ) then + j = TPMNX1 + XXXX = 1.0d+00 + else + XXXX = XXX + j = 1 + int ( XXXX * TPMNX1 ) + end if + G = S * CalcLinFun2_0 ( i, j, H, XXXX, TPMNH, TPMNX, TPMSTH, TPMSTX, TPMSTG ) + F = S * CalcSpline2_0 ( i, j, H, XXXX, TPMNH, TPMNX, TPMSTH, TPMSTX, TPMSTF, TPMSTFxx, TPMSTFyy, TPMSTFxxyy ) + TPMSTInt0 = 1 + end function TPMSTInt0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSTInt1 ( G, F, Fh, Fx, H, X ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(inout) :: G, F, Fh, Fx + real*8, intent(in) :: H, X + !------------------------------------------------------------------------------------------- + integer*4 :: i, j + real*8 :: S, XA, DX, XXX, XXXX, XMin, XMax, dXMindH, dXMaxdH + !------------------------------------------------------------------------------------------- + if ( H > TPMHmax ) then + G = 0.0d+00 + F = 0.0d+00 + Fh = 0.0d+00 + Fx = 0.0d+00 + TPMSTInt1 = 0 + return + else if ( H < 0.0d+00 ) then + G = 0.0d+00 + F = 0.0d+00 + Fh = 0.0d+00 + Fx = 0.0d+00 + TPMSTInt1 = 2 + !call PrintTPErrMsg () + !!call PrintStdLogMsg ( trim ( TPErrMsg ) ) + !call Error ( 'TPMSTInt1', 'H < 0' ) + !!return + end if + S = signum ( X ) + XA = dabs ( X ) + i = 1 + int ( H / TPMDH ) + if ( i > TPMNH1 ) i = TPMNH1 + call TPMSTXMin1 ( XMin, dXMindH, H ) + call TPMSTXMax1 ( XMax, dXMaxdH, H ) + DX = XMax - XMin + XXX = ( XA - XMin ) / DX + if ( XXX < 0.0d+00 ) then + j = 1 + XXX = 0.0d+00 + XXXX = 0.0d+00 + !call PrintTPErrMsg () + !write ( TPErrMsg, '(a,e20.10,a,e20.10,a,e20.10)' ) 'X < XMin, X=', XA, ', XMin=', XMin, ', H=', H + !call Error ( 'TPMSTInt', TPErrMsg ) + else if ( XXX .ge. 1.0d+00 ) then + j = TPMNX1 + XXX = 1.0d+00 + XXXX = 1.0d+00 + else + XXXX = XXX + j = 1 + int ( XXXX * TPMNX1 ) + end if + G = S * CalcLinFun2_0 ( i, j, H, XXXX, TPMNH, TPMNX, TPMSTH, TPMSTX, TPMSTG ) + call CalcSpline2_1 ( F, Fh, Fx, i, j, H, XXXX, TPMNH, TPMNX, TPMSTH, TPMSTX, & + TPMSTF, TPMSTFxx, TPMSTFyy, TPMSTFxxyy ) + Fx = Fx / DX + Fh = Fh - Fx * ( dXMaxdH * XXX + dXMindH * ( 1.0d+00 - XXX ) ) + F = F * S + Fh = Fh * S + TPMSTInt1 = 1 + end function TPMSTInt1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSTPotential ( Q, U, X1, X2, H, cosA, CaseID ) !!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: Q, U + real*8, intent(in) :: X1, X2, H, cosA + integer*4, intent(in) :: CaseID + !------------------------------------------------------------------------------------------- + real*8 :: sinA, GG1, GG2, FF1, FF2, Ca, Cu + !------------------------------------------------------------------------------------------- + if ( CaseID == MD_LINES_PAR ) then + TPMSTPotential = TPMSTPInt0 ( Q, U, H ) + U = U * ( X2 - X1 ) + return + end if + TPMSTPotential = 0 + sinA = dsqrt ( 1.0d+00 - cosA * cosA ) + Cu = TPMCu0 ( H, cosA, sinA ) + Ca = TPMCa0 ( cosA, sinA ) + if ( TPMSTInt0 ( GG1, FF1, H, X1 * Ca ) > 0 ) TPMSTPotential = 1 + if ( TPMSTInt0 ( GG2, FF2, H, X2 * Ca ) > 0 ) TPMSTPotential = 1 + Q = Cu * ( GG2 - GG1 ) / Ca + U = Cu * ( FF2 - FF1 ) / Ca + end function TPMSTPotential !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSTForces ( Q, U, F1, F2, X1, X2, H, cosA, CaseID ) !!!!!!!!!!!!!!!!!!! + real*8, intent(out) :: Q, U + real*8, dimension(0:2), intent(out) :: F1, F2 + real*8, intent(in) :: X1, X2, H, cosA + integer*4, intent(in) :: CaseID + !------------------------------------------------------------------------------------------- + real*8 :: DX, sinA + real*8 :: GG1, GG2, FF1, FF2, Fh1, Fh2, Fx1, Fx2 + real*8 :: B, C, D + real*8 :: Ca, CaA, Ka, KaA, Cu, CuH, CuA + integer*4 :: IntSign1, IntSign2 + !------------------------------------------------------------------------------------------- + DX = X2 - X1 + if ( CaseID == MD_LINES_PAR ) then + F1 = 0.0d+00 + F2 = 0.0d+00 + TPMSTForces = TPMSTPInt1 ( Q, U, F1(0), H ) + F1(0) = F1(0) * 0.5 * DX + F2(0) = F1(0) + F1(2) = U + F2(2) = - U + Q = Q * DX + U = U * DX + return + end if + + sinA = dsqrt ( 1.0d+00 - cosA * cosA ) + call TPMCa1 ( Ca, CaA, Ka, KaA, cosA, sinA ) + IntSign1 = TPMSTInt1 ( GG1, FF1, Fh1, Fx1, H, X1 * Ca ) + IntSign2 = TPMSTInt1 ( GG2, FF2, Fh2, Fx2, H, X2 * Ca ) + if ( ( IntSign1 .ne. 1 ) .and. ( IntSign2 .ne. 1 ) ) then + Q = 0.0d+00 + U = 0.0d+00 + F1 = 0.0d+00 + F2 = 0.0d+00 + TPMSTForces = 0 + return + end if + + call TPMCu1 ( Cu, CuH, CuA, H, cosA, sinA ) + + Q = Cu * ( GG2 - GG1 ) / Ca + U = Cu * ( FF2 - FF1 ) / Ca + + B = Cu * ( Fx2 - Fx1 ) / sinA + C = H * B / sinA + D = CuH * U / Cu + Cu * ( Fh2 - Fh1 ) / Ca + F1(0) = ( X2 * D - C ) / DX + F2(0) = ( C - X1 * D ) / DX + + C = cosA * B + D = ( CuA / Cu - CaA / Ca ) * U + CaA * Cu * ( X2 * Fx2 - X1 * Fx1 ) / Ca + F1(1) = ( D - X2 * C ) / DX + F2(1) = ( X1 * C - D ) / DX + + F1(2) = Cu * Fx1 + F2(2) = - Cu * Fx2 + + TPMSTForces = 1 + end function TPMSTForces !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMSTForceTorque( Qi, Ui, Fi, Ti, Q, U, F, T, Psi, PsiA, Cap, L, H, cosA, CaseID ) + real*8, intent(out) :: Qi, Ui, Fi, Ti, Q, U, F, T, Psi, PsiA, Cap + real*8, intent(in) :: L, H, cosA + integer*4, intent(in) :: CaseID + !------------------------------------------------------------------------------------------- + real*8 :: L2, sinA + real*8 :: GG, FF, Fh, Fx, GGi, FFi, Fhi, Fxi + real*8 :: B, C, D + real*8 :: Ca, CaA, Ka, KaA, Cu, CuH, CuA + integer*4 :: IntSign + !------------------------------------------------------------------------------------------- + if ( CaseID == MD_LINES_PAR ) then + TPMSTForceTorque = TPMSTPInt1 ( Q, U, F, H ) + Q = Q * L + U = U * L + F = - F * L + T = 0.0d+00 + Qi = 0.0d+00 + Ui = 0.0d+00 + Fi = 0.0d+00 + Ti = 0.0d+00 + Psi = 0.0d+00 + PsiA = 0.0d+00 + Cap = 0.0d+00 + return + end if + + L2 = 0.5d+00 * L + sinA = dsqrt ( 1.0d+00 - cosA * cosA ) + call TPMCa1 ( Ca, CaA, Ka, KaA, cosA, sinA ) + IntSign = TPMSTInt1 ( GG, FF, Fh, Fx, H, L2 * Ca ) + IntSign = TPMSTInt1 ( GGi, FFi, Fhi, Fxi, H, TPMSTXmax ) + if ( IntSign .ne. 1 ) then + Qi = 0.0d+00 + Ui = 0.0d+00 + Fi = 0.0d+00 + Ti = 0.0d+00 + Q = 0.0d+00 + U = 0.0d+00 + F = 0.0d+00 + T = 0.0d+00 + Psi = 0.0d+00 + PsiA = 0.0d+00 + Cap = 0.0d+00 + TPMSTForceTorque = 0 + return + end if + + call TPMCu1 ( Cu, CuH, CuA, H, cosA, sinA ) + + Psi = Cu / Ca + PsiA = ( CuA * Ca - Cu * CaA ) / Ca / Ca + Cap = CuA / Cu - KaA / Ka - cosA / sinA + Qi = 2.0d+00 * Psi * GGi + Ui = 2.0d+00 * Psi * FFi + Fi = - 2.0d+00 * ( CuH * FFi / Ca + Psi * Fhi ) + Ti = - Cap * Ui + + Q = 2.0d+00 * Cu * GG / Ca + U = 2.0d+00 * Cu * FF / Ca + F = - 2.0d+00 * ( CuH * FF / Ca + Psi * Fh ) + T = - 2.0d+00 * ( ( CuA * Ka - Cu * KaA ) / ( Ka * Ka * sinA ) - Cu * cosA / ( Ka * sinA * sinA ) ) * FF & + - 2.0d+00 * Cu / ( Ka * sinA ) * Fx * L2 * ( KaA * sinA + Ka * cosA ) + + TPMSTForceTorque = 1 + end function TPMSTForceTorque !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPMSTInit () !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8 :: X, Q, U, DX, DDX, XMin, XMax + integer*4 :: i, j, k + real*8, dimension(0:TPMNMAX-1) :: FF, DD, MM, K0, K1, K2 + !------------------------------------------------------------------------------------------- + TPMSTH1 = TPMR1 + TPMR2 + TPMSTH2 = TPMSTH1 + TPMSTDelta + TPMSTDH12 = TPMSTH2 - TPMSTH1 + TPMSTXmax = TPMHMax + TPMSTDelta + DX = 1.0 / TPMNX1 + do j = 0, TPMNX1 + TPMSTX(j) = DX * j + end do + do i = 0, TPMNH1 + TPMSTH(i) = TPMDH * i + XMin = TPMSTXmin0 ( TPMSTH(i) ) + XMax = TPMSTXMax0 ( TPMSTH(i) ) + Q = 0.0d+00 + U = 0.0d+00 + DX = ( XMax - XMin ) * TPMSTX(1) / TPMSTNXS + X = XMin + call TPMSTIntegrator ( TPMSTG(i,0), TPMSTF(i,0), Q, U, TPMSTH(i), X, DX ) + TPMSTG(i,0) = 0.0d+00 + TPMSTF(i,0) = 0.0d+00 + TPMSTFyy(i,0) = U + TPMSTFyy(i,TPMNX1) = 0.0d+00 + do j = 1, TPMNX1 + TPMSTG(i,j) = TPMSTG(i,j-1) + TPMSTF(i,j) = TPMSTF(i,j-1) + do k = 0, TPMSTNXS - 1 + X = X + DX + call TPMSTIntegrator ( TPMSTG(i,j), TPMSTF(i,j), Q, U, TPMSTH(i), X, DX ) + end do + if ( j < TPMNX1 ) DX = ( XMax - XMin ) * ( TPMSTX(j+1) - TPMSTX(j) ) / TPMSTNXS + end do + end do + call CreateSpline2 ( 3, 3, 3, 3, TPMNH, TPMNX, TPMNMAX, TPMSTH, TPMSTX, TPMSTF, TPMSTFxx, & + TPMSTFyy, TPMSTFxxyy, FF, MM, DD, K0, K1, K2 ) + end subroutine TPMSTInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Interaction functions: They can be used for calculations of the potential and forces between a +! segment and an infinite or semi-infinite nanotube. +!--------------------------------------------------------------------------------------------------- + + subroutine TPMSegmentForces ( F2_1, F2_2, F1_1, F1_2, R1_1, R1_2, R2, Laxis2, L2 ) !!!!!!!!! + real*8, dimension(0:2), intent(out) :: F2_1, F2_2 + real*8, dimension(0:2), intent(in) :: F1_1, F1_2, R1_1, R1_2, R2, Laxis2 + real*8, intent(in) :: L2 + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2) :: F, M, RR + !------------------------------------------------------------------------------------------- + RR = R1_1 - R2 + ! Taking into account periodic boundaries + call ApplyPeriodicBC ( RR ) + call V3_V3xxV3 ( M, RR, F1_1 ) + RR = R1_2 - R2 + ! Taking into account periodic boundaries + call ApplyPeriodicBC ( RR ) + call V3_V3xxV3 ( F, RR, F1_2 ) + M = - ( M + F ) + F = - ( F1_1 + F1_2 ) + call TPBSegmentForces ( F2_1, F2_2, F, M, Laxis2, L2 ) + end subroutine TPMSegmentForces !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + ! + ! Interaction of a segment with a semi-infinite or infinite tube + ! + + integer*4 function TPMInteractionF ( Q, U, F1_1, F1_2, F2_1, F2_2, Fd, R1_1, R1_2, R2_1, R2_2, SType2 ) + ! SType2 in the type of the second segment: + ! SType2 == 0, internal segment + ! Stype2 == 1, point R2_1 is the end of the tube + ! Stype2 == 2, point R2_2 in the end of the tube + !------------------------------------------------------------------------------------------- + real*8, intent(inout) :: Q, U, Fd + real*8, dimension(0:2), intent(inout) :: F1_1, F1_2, F2_1, F2_2 + real*8, dimension(0:2), intent(in) :: R1_1, R1_2, R2_1, R2_2 + !------------------------------------------------------------------------------------------- + integer*4 :: SType2 + real*8, dimension(0:2) :: R1, R2, Laxis1, Laxis2, F1, F2, L12, Ly, DR, F1_1a, F1_2a, F1_1b, F1_2b + real*8 :: H, cosA, D1, D2, L1, L2, cosA2, t, W, W1, dWdt, Qa, Ua, Qb, Ub, Fda, Fdb, FF + integer*4 :: GeomID, SwitchID, S, IntSigna, IntSignb + !------------------------------------------------------------------------------------------- + R1 = 0.5d+00 * ( R1_1 + R1_2 ) + R2 = 0.5d+00 * ( R2_1 + R2_2 ) + Laxis1 = R1_2 - R1_1 + Laxis2 = R2_2 - R2_1 + L1 = S_V3norm3 ( Laxis1 ) + L2 = S_V3norm3 ( Laxis2 ) + Laxis1 = Laxis1 / L1 + Laxis2 = Laxis2 / L2 + L1 = 0.5d+00 * L1 + L2 = 0.5d+00 * L2 + if ( SType2 == 2 ) Laxis2 = - Laxis2 + GeomID = LineLine ( H, cosA, D1, D2, L12, R1, Laxis1, R2, Laxis2, TPGeomPrec ) + + ! Angle switch + if ( TPMASwitch == 0 ) then + if ( GeomID == MD_LINES_PAR ) then + SwitchID = 2 + else + SwitchID = 0 + end if + else + cosA2 = cosA * cosA + if ( cosA2 .ge. TPMASMax .or. GeomID == MD_LINES_PAR ) then + SwitchID = 2 + else if ( cosA2 .le. TPMASMin ) then + SwitchID = 0 + else + t = ( cosA2 - TPMASMin ) / TPMASDelta + W = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + dWdt = 6.0d+00 * t * ( t - 1.0d+00 ) / TPMASDelta + SwitchID = 1 + end if + end if + + if ( SwitchID < 2 ) then + D2 = D2 - L2 + if ( SType2 == 0 ) then + IntSigna = TPMSTForces ( Qa, Ua, F1, F2, D1 - L1, D1 + L1, H, cosA, MD_LINES_NONPAR ) + Fda = 0.0d+00 + else + IntSigna = TPMSSTForces ( Qa, Ua, F1, F2, Fda, D1 - L1, D1 + L1, H, cosA, D2, TPMNN ) + end if + call V3_V3xxV3 ( Ly, Laxis1, Laxis2 ) + S = signum ( S_V3xV3 ( Ly, L12 ) ) + call V3_V3xxV3 ( Ly, Laxis1, L12 ) + Ly = Ly * S + if ( IntSigna > 0 ) then + F1_1a = F1(0) * L12 + F1(1) * Ly + F1(2) * Laxis1 + F1_2a = F2(0) * L12 + F2(1) * Ly + F2(2) * Laxis1 + else + F1_1a = 0.0d+00 + F1_2a = 0.0d+00 + end if + end if + + if ( SwitchID > 0 ) then + if ( SType2 == 0 ) then + call LinePoint ( H, L12, R2, Laxis2, R1 ) + L12 = L12 - R1 + call ApplyPeriodicBC ( L12 ) + H = S_V3norm3 ( L12 ) + IntSignb = TPMSTForces ( Qb, Ub, F1, F2, - L1, L1, H, cosA, MD_LINES_PAR ) + Fdb = 0.0d+00 + if ( IntSignb > 0 ) then + if ( H .le. TPGeomPrec ) then + F1_1b = F1(2) * Laxis1 + F1_2b = F2(2) * Laxis1 + else + L12 = L12 / H + F1_1b = F1(0) * L12 + F1(2) * Laxis1 + F1_2b = F2(0) * L12 + F2(2) * Laxis1 + end if + else + F1_1b = 0.0d+00 + F1_2b = 0.0d+00 + end if + else if ( Stype2 == 1 ) then + IntSignb = TPMSSTForcesPar ( Qb, Ub, F1_1b, F1_2b, Fdb, R1_1, Laxis1, R2_1, Laxis2, 2.0d+00 * L1, TPMNN ) + else + IntSignb = TPMSSTForcesPar ( Qb, Ub, F1_1b, F1_2b, Fdb, R1_1, Laxis1, R2_2, Laxis2, 2.0d+00 * L1, TPMNN ) + end if + end if + + if ( SwitchID == 0 ) then + Q = Qa + U = Ua + F1_1 = F1_1a + F1_2 = F1_2a + Fd = Fda + TPMInteractionF = IntSigna + else if ( SwitchID == 2 ) then + Q = Qb + U = Ub + F1_1 = F1_1b + F1_2 = F1_2b + Fd = Fdb + TPMInteractionF = IntSignb + else + W1 = 1.0d+00 - W + Q = W * Qa + W1 * Qb + U = W * Ua + W1 * Ub + Ly = Ly * ( Ua - Ub ) * dWdt * cosA * sqrt ( 1.0d+00 - sqr ( cosA ) ) / L1 + F1_1 = W * F1_1a + W1 * F1_1b - Ly + F1_2 = W * F1_2a + W1 * F1_2b + Ly + Fd = W * Fda + W1 * Fdb + TPMInteractionF = 0 + if ( IntSigna > 0 .or. IntSignb > 0 ) TPMInteractionF = 1 + end if + + ! Calculation of forces for the complimentary tube + if ( SType2 == 2 ) Laxis2 = - Laxis2 + call TPMSegmentForces ( F2_1, F2_2, F1_1, F1_2, R1_1, R1_2, R2, Laxis2, 2.0d+00 * L2 ) + ! After the previous subroutine call, F2_1*Laxis2 = F2_2*Laxis2, but this is not true for the semi-infinite tube. + ! The force along the tube should be applied to the end of the tube, while for the + ! another point the corresponding force is equal to zero. + if ( SType2 == 1 ) then + FF = S_V3xV3 ( F2_1, Laxis2 ) + DR = ( Fd - FF ) * Laxis2 + F2_1 = F2_1 + DR + F2_2 = F2_2 - DR + else if ( SType2 == 2 ) then + FF = S_V3xV3 ( F2_2, Laxis2 ) + DR = ( - Fd - FF ) * Laxis2 + F2_2 = F2_2 + DR + F2_1 = F2_1 - DR + end if + end function TPMInteractionF !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMInteractionU ( Q, U, R1_1, R1_2, R2_1, R2_2, SType2 ) !!!!!!!!!!!!!!!! + real*8, intent(inout) :: Q, U + real*8, dimension(0:2), intent(in) :: R1_1, R1_2, R2_1, R2_2 + integer*4, intent(in) :: SType2 + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2) :: R1, R2, Laxis1, Laxis2, F1, F2, L12, DR + real*8 :: H, cosA, D1, D2, L1, L2, cosA2, t, W, Qa, Ua, Qb, Ub + integer*4 :: GeomID, SwitchID, IntSigna, IntSignb + !------------------------------------------------------------------------------------------- + R1 = 0.5d+00 * ( R1_1 + R1_2 ) + R2 = 0.5d+00 * ( R2_1 + R2_2 ) + Laxis1 = R1_2 - R1_1 + Laxis2 = R2_2 - R2_1 + L1 = S_V3norm3 ( Laxis1 ) + L2 = S_V3norm3 ( Laxis2 ) + Laxis1 = Laxis1 / L1 + Laxis2 = Laxis2 / L2 + if ( SType2 == 2 ) Laxis2 = - Laxis2 + GeomID = LineLine ( H, cosA, D1, D2, L12, R1, Laxis1, R2, Laxis2, TPGeomPrec ) + L1 = 0.5d+00 * L1 + L2 = 0.5d+00 * L2 + + ! Angle switch + if ( TPMASwitch == 0 ) then + if ( GeomID == MD_LINES_PAR ) then + SwitchID = 2 + else + SwitchID = 0 + end if + else + cosA2 = cosA * cosA + if ( cosA2 .ge. TPMASMax .or. GeomID == MD_LINES_PAR ) then + SwitchID = 2 + else if ( cosA2 .le. TPMASMin ) then + SwitchID = 0 + else + t = ( cosA2 - TPMASMin ) / TPMASDelta + W = 1.0d+00 - t * t * ( 3.0d+00 - 2.0d+00 * t ) + SwitchID = 1 + end if + end if + + if ( SwitchID < 2 ) then + if ( Stype2 == 0 ) then + IntSigna = TPMSTPotential ( Qa, Ua, D1 - L1, D1 + L1, H, cosA, MD_LINES_NONPAR ) + else + IntSigna = TPMSSTPotential ( Qa, Ua, D1 - L1, D1 + L1, H, cosA, D2 - L2, TPMNN ) + end if + end if + + if ( SwitchID > 0 ) then + if ( Stype2 == 0 ) then + call LinePoint ( H, L12, R2, Laxis2, R1 ) + L12 = L12 - R1 + call ApplyPeriodicBC ( L12 ) + IntSignb = TPMSTPotential ( Qb, Ub, - L1, L1, S_V3norm3 ( L12 ), cosA, MD_LINES_PAR ) + else if ( Stype2 == 1 ) then + IntSignb = TPMSSTPotentialPar ( Qb, Ub, R1_1, Laxis1, R2_1, Laxis2, 2.0d+00 * L1, TPMNN ) + else + IntSignb = TPMSSTPotentialPar ( Qb, Ub, R1_1, Laxis1, R2_2, Laxis2, 2.0d+00 * L1, TPMNN ) + end if + end if + + if ( SwitchID == 0 ) then + Q = Qa + U = Ua + TPMInteractionU = IntSigna + else if ( SwitchID == 2 ) then + Q = Qb + U = Ub + TPMInteractionU = IntSignb + else + Q = W * Qa + ( 1.0d+00 - W ) * Qb + U = W * Ua + ( 1.0d+00 - W ) * Ub + TPMInteractionU = 0 + if ( IntSigna > 0 .or. IntSignb > 0 ) TPMInteractionU = 1 + end if + end function TPMInteractionU !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPMInteractionFNum ( Q, U, F1_1, F1_2, F2_1, F2_2, R1_1, R1_2, R2_1, R2_2, Stype2, Delta ) + real*8, intent(inout) :: Q, U + real*8, dimension(0:2), intent(inout) :: F1_1, F1_2, F2_1, F2_2 + real*8, dimension(0:2), intent(in) :: R1_1, R1_2, R2_1, R2_2 + integer*4, intent(in) :: SType2 + real*8, intent(in) :: Delta + !------------------------------------------------------------------------------------------- + integer*4 :: i, j, IntSign + real*8 :: QQ, DD, D2 + real*8, dimension(0:1,0:2) :: U1_1, U1_2, U2_1, U2_2 + real*8, dimension(0:2) :: RR + !------------------------------------------------------------------------------------------- + U = 0.0d+00 + F1_1 = 0.0d+00 + F1_2 = 0.0d+00 + F2_1 = 0.0d+00 + F2_2 = 0.0d+00 + TPMInteractionFNum = TPMInteractionU ( Q, U, R1_1, R1_2, R2_1, R2_2, SType2 ) + if ( TPMInteractionFNum == 0 ) return + D2 = 2.0d+00 * Delta + do i = 0, 2 + DD = - Delta + do j = 0 , 1 + RR = R1_1 + RR(i) = RR(i) + DD + IntSign = TPMInteractionU ( QQ, U1_1(j,i), RR, R1_2, R2_1, R2_2, SType2 ) + RR = R1_2 + RR(i) = RR(i) + DD + IntSign = TPMInteractionU ( QQ, U1_2(j,i), R1_1, RR, R2_1, R2_2, SType2 ) + RR = R2_1 + RR(i) = RR(i) + DD; + IntSign = TPMInteractionU ( QQ, U2_1(j,i), R1_1, R1_2, RR, R2_2, SType2 ) + RR = R2_2 + RR(i) = RR(i) + DD + IntSign = TPMInteractionU ( QQ, U2_2(j,i), R1_1, R1_2, R2_1, RR, SType2 ) + DD = DD + D2 + end do + end do + do i = 0, 2 + F1_1(i) = ( U1_1(0,i) - U1_1(1,i) ) / D2 + F1_2(i) = ( U1_2(0,i) - U1_2(1,i) ) / D2 + F2_1(i) = ( U2_1(0,i) - U2_1(1,i) ) / D2 + F2_2(i) = ( U2_2(0,i) - U2_2(1,i) ) / D2 + end do + end function TPMInteractionFNum !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Initialization +!--------------------------------------------------------------------------------------------------- + + subroutine TPMInit ( ChiIndM, ChiIndN ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + integer*4, intent(in) :: ChiIndM, ChiIndN + real*8 :: RT, DX + character*512 :: PDate + !------------------------------------------------------------------------------------------- + TPPotType = TP_POT_MONO_R + + ! Here we calculate the radius of nanotubes + RT = TPBAcc * sqrt ( 3.0d+00 * ( ChiIndM * ChiIndM + ChiIndN * ChiIndN + ChiIndM * ChiIndN ) ) / M_2PI; + print *, '(a,i3,a,i3,a,e18.10,a)', 'TPM is iniatized for (', ChiIndM, ',', ChiIndN, ') CNTs, RT = ', RT, ' A' + + TPMChiIndM = ChiIndM + TPMChiIndN = ChiIndN + TPMR1 = RT + TPMR2 = RT + + TPMCaA = 0.275d+00 * ( 1.0d+00 - 1.0d+00 / ( 1.0d+00 + 0.59d+00 * RT ) ) + TPMCeA = 0.35d+00 + 0.0226d+00 * ( RT - 6.785d+00 ) + TPMAHmin0 = 10.0d+00 * ( RT / 6.785d+00 )**1.5 + + TPMHmax = TPMR1 + TPMR2 + TPBRcutoff + TPMDH = TPMHmax / TPMNH1 + + ! Parameters of the angle switch + TPMASMin = sqr ( cos ( rad ( TPMAS ) ) ) + TPMASMax = 1.0d+00 - TPGeomPrec + TPMASDelta = TPMASMax - TPMASMin + + if ( TPMStartMode == 1 ) then + TPMUnitID = OpenFile ( TPMFile, 'rt', '' ) + read ( unit = TPMUnitID, fmt = '()' ) + read ( unit = TPMUnitID, fmt = '()' ) + read ( unit = TPMUnitID, fmt = '()' ) + else + TPMUnitID = OpenFile ( TPMFile, 'wt', '' ) + call fdate( PDate ) + write ( unit = TPMUnitID, fmt = '(a,a)' ) 'DATE ', PDate + write ( unit = TPMUnitID, fmt = '(a,i3,a,i3,a)' ) 'Tabulated data of the tubular potential for (', ChiIndM, ',', ChiIndN, ') CNTs' + write ( unit = TPMUnitID, fmt = '(a)' ) 'A. N. Volkov, L. V. Zhigilei, J. Phys. Chem. C 114, 5513-5531, 2010. doi: 10.1021/jp906142h' + end if + + call TPMSSTPInit () + + call TPMSTPInit () + + DX = TPMR1 + TPMR2 + TPBRcutoff + call TPMAInit ( - DX, DX, - DX, DX ) + + call TPMSTInit () + + call CloseFile ( TPMUnitID ) + + end subroutine TPMInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TubePotMono !**************************************************************************** diff --git a/tools/mesont/TMDPotGen/TubePotTrue.f90 b/tools/mesont/TMDPotGen/TubePotTrue.f90 new file mode 100644 index 0000000000..eebe65a262 --- /dev/null +++ b/tools/mesont/TMDPotGen/TubePotTrue.f90 @@ -0,0 +1,428 @@ +module TubePotTrue !******************************************************************************** +! +! True tubular potential and transfer function +! +!--------------------------------------------------------------------------------------------------- +! +! This module implements calculation of true potential and transfer functions for interaction +! between two cylinder segments of nanotubes by direct integration over the surfaces of both +! segments. +! +!--------------------------------------------------------------------------------------------------- +! +! Intel Fortran +! +! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 13.00, 2020 +! +!*************************************************************************************************** + +use TPMGeom +use TubePotBase + +implicit none + +!--------------------------------------------------------------------------------------------------- +! Constants +!--------------------------------------------------------------------------------------------------- + + integer*4, parameter :: TPTNXMAX = 257 + integer*4, parameter :: TPTNEMAX = 128 + +!--------------------------------------------------------------------------------------------------- +! Types +!--------------------------------------------------------------------------------------------------- + + type TPTSEG !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8 :: X, Y, Z + real*8 :: Psi, Theta, Phi ! Euler's angles + real*8 :: R ! Segment radius + real*8 :: L ! Segment length + integer*4 :: NX, NE ! Number of nodes for numerical integration + real*8 :: DX, DE ! Spacings + real*8, dimension(0:2,0:2) :: M ! Transformation matrix + real*8, dimension(0:TPTNXMAX-1,0:TPTNXMAX-1,0:2) :: Rtab! Node coordinates + end type TPTSEG !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Global variables +!--------------------------------------------------------------------------------------------------- + + type(TPTSEG) :: TPTSeg1, TPTSeg2 ! Two segments + +contains !****************************************************************************************** + + subroutine TPTSegAxisVector ( S, Laxis ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(in) :: S + real*8, dimension(0:2), intent(out) :: Laxis + !------------------------------------------------------------------------------------------- + Laxis(0:2) = S%M(2,0:2) + end subroutine TPTSegAxisVector !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTSegRadVector ( S, Lrad, Eps ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(in) :: S + real*8, dimension(0:2), intent(out) :: Lrad + real*8, intent(in) :: Eps + !------------------------------------------------------------------------------------------- + real*8 :: Ce, Se + !------------------------------------------------------------------------------------------- + Ce = cos ( Eps ) + Se = sin ( Eps ) + Lrad(0) = Ce * S%M(0,0) + Se * S%M(1,0) + Lrad(1) = Ce * S%M(0,1) + Se * S%M(1,1) + Lrad(2) = Ce * S%M(0,2) + Se * S%M(1,2) + end subroutine TPTSegRadVector !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTRadiusVector ( S, R, X, Eps ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(in) :: S + real*8, dimension(0:2), intent(out) :: R + real*8, intent(in) :: X, Eps + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2) :: Laxis, Lrad + !------------------------------------------------------------------------------------------- + call TPTSegAxisVector ( S, Laxis ) + call TPTSegRadVector ( S, Lrad, Eps ) + R(0) = S%X + X * Laxis(0) + S%R * Lrad(0) + R(1) = S%Y + X * Laxis(1) + S%R * Lrad(1) + R(2) = S%Z + X * Laxis(2) + S%R * Lrad(2) + end subroutine TPTRadiusVector !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTCalcSegNodeTable ( S ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(inout) :: S + !------------------------------------------------------------------------------------------- + real*8 :: X, Eps + integer*4 :: i, j + !------------------------------------------------------------------------------------------- + X = - S%L / 2.0 + call RotationMatrix3 ( S%M, S%Psi, S%Theta, S%Phi ) + do i = 0, S%NX - 1 + Eps = 0.0d+00 + do j = 0, S%NE - 1 + call TPTRadiusVector ( S, S%Rtab(i,j,0:2), X, Eps ) + Eps = Eps + S%DE + end do + X = X + S%DX + end do + end subroutine TPTCalcSegNodeTable !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTSetSegPosition1 ( S, Rcenter, Laxis, L ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(inout) :: S + real*8, dimension(0:2), intent(in) :: Rcenter, Laxis + real*8, intent(in) :: L + !------------------------------------------------------------------------------------------- + S%L = L + S%DX = L / ( S%NX - 1 ) + call EulerAngles ( S%Psi, S%Theta, Laxis ) + S%Phi= 0.0d+00 + S%X = Rcenter(0) + S%Y = Rcenter(1) + S%Z = Rcenter(2) + call TPTCalcSegNodeTable ( S ) + end subroutine TPTSetSegPosition1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTSetSegPosition2 ( S, R1, R2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(inout) :: S + real*8, dimension(0:2), intent(in) :: R1, R2 + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2) :: R, Laxis + real*8 :: L + !------------------------------------------------------------------------------------------- + R = 0.5 * ( R1 + R2 ) + Laxis = R2 - R1 + L = S_V3norm3 ( Laxis ) + Laxis = Laxis / L + call TPTSetSegPosition1 ( S, R, Laxis, L ) + end subroutine TPTSetSegPosition2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPTCheckIntersection ( S1, S2 ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(in) :: S1, S2 + !------------------------------------------------------------------------------------------- + integer*4 :: i, j + real*8 :: L1, L2, Displacement, D + real*8, dimension(0:2) :: Laxis, Q, R + !------------------------------------------------------------------------------------------- + L2 = S1%L / 2.0 + L1 = - L2 + call TPTSegAxisVector ( S1, Laxis ) + R(0) = S1%X + R(1) = S1%Y + R(2) = S1%Z + do i = 0, S2%NX - 1 + do j = 0, S2%NE - 1 + call LinePoint ( Displacement, Q, R, Laxis, S2%Rtab(i,j,0:2) ) + D = sqrt ( sqr ( Q(0) - S2%Rtab(i,j,0) ) + sqr ( Q(1) - S2%Rtab(i,j,1) ) & + + sqr ( Q(2) - S2%Rtab(i,j,2) ) ) + if ( Displacement > L1 .and. Displacement < L2 .and. D < S1%R ) then + TPTCheckIntersection = 1 + return + end if + end do + end do + TPTCheckIntersection = 0 + end function TPTCheckIntersection !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPTCalcPointRange ( S, Xmin, Xmax, Re ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + type(TPTSEG), intent(in) :: S + real*8, intent(out) :: Xmin, Xmax + real*8, dimension(0:2), intent(in) :: Re + !------------------------------------------------------------------------------------------- + real*8 :: Displacement, Distance + real*8, dimension(0:2) :: Laxis, Q, R + !------------------------------------------------------------------------------------------- + call TPTSegAxisVector ( S, Laxis ) + R(0) = S%X + R(1) = S%Y + R(2) = S%Z + call LinePoint ( Displacement, Q, R, Laxis, Re ) + Distance = sqrt ( sqr ( Q(0) - Re(0) ) + sqr ( Q(1) - Re(1) ) + sqr ( Q(2) - Re(2) ) ) - S%R + if ( TPBRcutoff < Distance ) then + Xmin = 0.0d+00 + Xmax = 0.0d+00 + TPTCalcPointRange = 0 + return + end if + Distance = sqrt ( TPBRcutoff * TPBRcutoff - Distance * Distance ) + Xmin = Displacement - Distance + Xmax = Displacement + Distance + TPTCalcPointRange = 1 + end function TPTCalcPointRange !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine TPTGetEnds ( R1_1, R1_2, R2_1, R2_2, X1_1, X1_2, X2_1, X2_2, H, A ) !!!!!!!!!!!!! + real*8, dimension(0:2), intent(out) :: R1_1, R1_2, R2_1, R2_2 + real*8, intent(in) :: X1_1, X1_2, X2_1, X2_2, H, A + !------------------------------------------------------------------------------------------- + R1_1(0) = 0.0d+00 + R1_1(1) = 0.0d+00 + R1_1(2) = X1_1 + R1_2(0) = 0.0d+00 + R1_2(1) = 0.0d+00 + R1_2(2) = X1_2 + R2_1(0) = H + R2_1(1) = - X2_1 * sin ( A ) + R2_1(2) = X2_1 * cos ( A ) + R2_2(0) = H + R2_2(1) = - X2_2 * sin ( A ) + R2_2(2) = X2_2 * cos ( A ) + end subroutine TPTGetEnds !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Tubular potential +!--------------------------------------------------------------------------------------------------- + + integer*4 function TPTPointPotential ( Q, U, F, R, S ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the potential U and force F applied to the atom in position R and + ! produced by the segment S. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U + real*8, dimension(0:2), intent(out) :: F + real*8, dimension(0:2), intent(in) :: R + type(TPTSEG), intent(in) :: S + !------------------------------------------------------------------------------------------- + integer*4 :: i, j + real*8, dimension(0:2) :: RR, FF + real*8 :: QQ, UU, UUU, FFF, Rabs + real*8 :: Coeff, Xmin, Xmax, X + !------------------------------------------------------------------------------------------- + TPTPointPotential = 0 + Q = 0.0d+00 + U = 0.0d+00 + F = 0.0d+00 + if ( TPTCalcPointRange ( S, Xmin, Xmax, R ) == 0 ) return + X = - S%L / 2.0 + do i = 0, S%NX - 1 + if ( X > Xmin .and. X < Xmax ) then + QQ = 0.0d+00 + UU = 0.0d+00 + FF = 0.0d+00 + do j = 0, S%NE - 1 + RR(0:2) = S%Rtab(i,j,0:2) - R(0:2) + Rabs = S_V3norm3 ( RR ) + if ( Rabs < TPBRcutoff ) then + QQ = QQ + TPBQCalc0 ( Rabs ) + call TPBUCalc1 ( UUU, FFF, Rabs ) + UU = UU + UUU + FFF = FFF / Rabs + FF = FF + FFF * RR + TPTPointPotential = 1 + end if + end do + if ( i == 0 .or. i == S%NX - 1 ) then + Q = Q + 0.5d+00 * QQ + U = U + 0.5d+00 * UU + F = F + 0.5d+00 * FF + else + Q = Q + QQ + U = U + UU + F = F + FF + end if + end if + X = X + S%DX + end do + Coeff = TPBD * S%DX * S%R * S%DE + Q = Q * S%DX * S%R * S%DE + U = U * Coeff + F = F * Coeff + end function TPTPointPotential !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPTSectionPotential ( Q, U, F, M, S, i, Ssource ) !!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the potential U, force F and torque M produced by the segment Ssource + ! and applied to the i-th circular cross-section of the segment S. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U + real*8, dimension(0:2), intent(out) :: F, M + type(TPTSEG), intent(in) :: S, Ssource + integer*4, intent(in) :: i + !------------------------------------------------------------------------------------------- + integer*4 :: j + real*8, dimension(0:2) :: R, Fp, Mp, Lrad + real*8 :: Qp, Up, Eps + real*8 :: Coeff + !------------------------------------------------------------------------------------------- + TPTSectionPotential = 0 + Q = 0.0d+00 + U = 0.0d+00 + F = 0.0d+00 + M = 0.0d+00 + Eps = 0.0d+00 + do j = 0, S%NE - 1 + call TPTSegRadVector ( S, Lrad, Eps ) + if ( TPTPointPotential ( Qp, Up, Fp, S%Rtab(i,j,0:2), Ssource ) == 1 ) then + Q = Q + Qp + U = U + Up + F = F + Fp + R(0) = S%Rtab(i,j,0) - S%X + R(1) = S%Rtab(i,j,1) - S%Y + R(2) = S%Rtab(i,j,2) - S%Z + call V3_V3xxV3 ( Mp, R, Fp ) + M = M + Mp + TPTSectionPotential = 1 + end if + Eps = Eps + S%DE + end do + Coeff = TPBD * S%R * S%DE + Q = Q * S%R * S%DE + U = U * Coeff + F = F * Coeff + M = M * Coeff + end function TPTSectionPotential !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPTSegmentPotential ( Q, U, F, M, S, Ssource ) !!!!!!!!!!!!!!!!!!!!!!!!!! + ! This function returns the potential U, force F and torque M produced by the segment + ! Ssource and applied to the segment S. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U + real*8, dimension(0:2), intent(out) :: F, M + type(TPTSEG), intent(in) :: S, Ssource + integer*4 :: i + real*8, dimension(0:2) :: Fc, Mc + real*8 :: Qc, Uc + !------------------------------------------------------------------------------------------- + TPTSegmentPotential = 0 + Q = 0.0d+00 + U = 0.0d+00 + F = 0.0d+00 + M = 0.0d+00 + if ( TPTCheckIntersection ( S, Ssource ) == 1 ) then + TPTSegmentPotential = 2 + return + end if + do i = 0, S%NX - 1 + if ( TPTSectionPotential ( Qc, Uc, Fc, Mc, S, i, Ssource ) == 1 ) then + if ( i == 0 .or. i == S%NX - 1 ) then + Q = Q + 0.5d+00 * Qc + U = U + 0.5d+00 * Uc + F = F + 0.5d+00 * Fc + M = M + 0.5d+00 * Mc + else + Q = Q + Qc + U = U + Uc + F = F + Fc + M = M + Mc + end if + TPTSegmentPotential = 1 + end if + end do + Q = Q * S%DX + U = U * S%DX + F = F * S%DX + M = M * S%DX + end function TPTSegmentPotential !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Forces +!--------------------------------------------------------------------------------------------------- + + subroutine TPTSegmentForces ( F1, F2, F, M, Laxis, L ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, dimension(0:2), intent(out) :: F1, F2 + real*8, dimension(0:2), intent(in) :: F, M, Laxis + real*8, intent(in) :: L + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2) :: MM, FF, FFF + !------------------------------------------------------------------------------------------- + FF = 0.5d+00 * F + MM = M / L + call V3_V3xxV3 ( FFF, MM, Laxis ) + F1 = FF - FFF + F2 = FF + FFF + end subroutine TPTSegmentForces !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + integer*4 function TPTInteractionF ( Q, U, F1_1, F1_2, F2_1, F2_2, R1_1, R1_2, R2_1, R2_2 ) + ! This function returns the potential and forces applied to the ends of segments. + !------------------------------------------------------------------------------------------- + real*8, intent(out) :: Q, U + real*8, dimension(0:2), intent(out) :: F1_1, F1_2, F2_1, F2_2 + real*8, dimension(0:2), intent(in) :: R1_1, R1_2, R2_1, R2_2 + !------------------------------------------------------------------------------------------- + real*8, dimension(0:2) :: R1, R2, Laxis1, Laxis2, DR, F1, M1, F2, M2 + real*8 :: L1, L2 + !------------------------------------------------------------------------------------------- + R1 = 0.5 * ( R1_1 + R1_2 ) + R2 = 0.5 * ( R2_1 + R2_2 ) + Laxis1 = R1_2 - R1_1 + Laxis2 = R2_2 - R2_1 + L1 = S_V3norm3 ( Laxis1 ) + L2 = S_V3norm3 ( Laxis2 ) + Laxis1 = Laxis1 / L1 + Laxis2 = Laxis2 / L2 + DR = R2 - R1 + call TPTSetSegPosition1 ( TPTSeg1, R1, Laxis1, L1 ) + call TPTSetSegPosition1 ( TPTSeg2, R2, Laxis2, L2 ) + TPTInteractionF = TPTSegmentPotential ( Q, U, F1, M1, TPTSeg1, TPTSeg2 ) + if ( TPTInteractionF .ne. 1 ) return + call V3_V3xxV3 ( M2, DR, F1 ) + F2 = - F1 + M2 = - M1 - M2 + call TPTSegmentForces ( F1_1, F1_2, F1, M1, Laxis1, L1 ) + call TPTSegmentForces ( F2_1, F2_2, F2, M2, Laxis2, L2 ) + end function TPTInteractionF !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!--------------------------------------------------------------------------------------------------- +! Initialization +!--------------------------------------------------------------------------------------------------- + + subroutine TPTInit ( R1, R2, NX, NE ) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + real*8, intent(in) :: R1, R2 + integer*4, intent(in) :: NX, NE + !------------------------------------------------------------------------------------------- + TPTSeg1%X = 0.0d+00 + TPTSeg1%Y = 0.0d+00 + TPTSeg1%Z = 0.0d+00 + TPTSeg1%Psi = 0.0d+00 + TPTSeg1%Theta = 0.0d+00 + TPTSeg1%Phi = 0.0d+00 + TPTSeg1%R = R1 + TPTSeg1%NX = NX + TPTSeg1%NE = NE + TPTSeg1%DE = M_2PI / NE + TPTSeg2%X = 0.0d+00 + TPTSeg2%Y = 0.0d+00 + TPTSeg2%Z = 0.0d+00 + TPTSeg2%Psi = 0.0d+00 + TPTSeg2%Theta = 0.0d+00 + TPTSeg2%Phi = 0.0d+00 + TPTSeg2%R = R2 + TPTSeg2%NX = NX + TPTSeg2%NE = NE + TPTSeg2%DE = M_2PI / NE + end subroutine TPTInit !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +end module TubePotTrue !**************************************************************************** \ No newline at end of file diff --git a/tools/mesont/dump2vtk.cpp b/tools/mesont/dump2vtk.cpp new file mode 100644 index 0000000000..88ebdee161 --- /dev/null +++ b/tools/mesont/dump2vtk.cpp @@ -0,0 +1,247 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +//#include + +static const std::string data_file0 = "system.init"; +static const std::string data_dump0 = "config.dump"; +static const std::string out_dir0 = "out"; + +struct Particle { + double x, y, z, vx, vy, vz, Es, Eb, Et, Ep, Ek; + char type, nx, ny, nz; +}; + +class Lamps_base { +public: + Lamps_base() = default; + virtual ~Lamps_base() = default; + + int open(const std::string& filename); + int next(); //get next snapshot from the opened file + virtual int write(const std::string& filename) const = 0; + + inline double get_X1() const { return X1; }; + inline double get_X2() const { return X2; }; + inline double get_Y1() const { return Y1; }; + inline double get_Y2() const { return Y2; }; + inline double get_Z1() const { return Z1; }; + inline double get_Z2() const { return Z2; }; + inline int get_Natoms() const { return Natoms; }; + inline int get_Nsteps() const { return Nsteps; }; + inline int is_open() const { return open_stat; }; + inline const Particle& get(int i) const { return particles[i]; }; + inline Particle& get(int i) { return particles[i]; }; + +protected: + virtual int load() = 0; + + int Nsteps, Natoms, open_stat; + double X1, X2, Y1, Y2, Z1, Z2; + std::vector particles; + std::ifstream in; +}; + +class Lamps_dump : public Lamps_base { +public: + Lamps_dump() = default; + ~Lamps_dump() = default; + + virtual int write(const std::string& filename) const override; +private: + virtual int load() override; +}; + +int Lamps_base::open(const std::string& filename) { + in.open(filename); if (!in.is_open()) return EXIT_FAILURE; + return load(); +} + +int Lamps_base::next() { + return load(); +} + +int Lamps_dump::write(const std::string& filename) const { + return EXIT_FAILURE; +} + +int Lamps_dump::load() { + std::string inbuf; char* tmp_cptr; + open_stat = 0; + + if (!getline(in, inbuf)) return EXIT_FAILURE; + if (!getline(in, inbuf)) return EXIT_FAILURE; + Nsteps = std::stoi(inbuf); + if (!getline(in, inbuf)) return EXIT_FAILURE; + if (!getline(in, inbuf)) return EXIT_FAILURE; + Natoms = std::stoi(inbuf); + particles.resize(Natoms); + if (!getline(in, inbuf)) return EXIT_FAILURE; + + if (!getline(in, inbuf)) return EXIT_FAILURE; + X1 = strtof(inbuf.c_str(), &tmp_cptr); + X2 = strtof(tmp_cptr + 1, &tmp_cptr); + + if (!getline(in, inbuf)) return EXIT_FAILURE; + Y1 = strtof(inbuf.c_str(), &tmp_cptr); + Y2 = strtof(tmp_cptr + 1, &tmp_cptr); + + if (!getline(in, inbuf)) return EXIT_FAILURE; + Z1 = strtof(inbuf.c_str(), &tmp_cptr); + Z2 = strtof(tmp_cptr + 1, &tmp_cptr); + + if (!getline(in, inbuf)) return EXIT_FAILURE; + for (int i = 0; i < Natoms; i++) { + if (!getline(in, inbuf)) return EXIT_FAILURE; + int id = strtol(inbuf.c_str(), &tmp_cptr, 10) - 1; // modify based on a particular file format + particles[id].type = static_cast(strtol(tmp_cptr + 1, &tmp_cptr, 10)); + particles[id].x = strtof(tmp_cptr + 1, &tmp_cptr); + particles[id].y = strtof(tmp_cptr + 1, &tmp_cptr); + particles[id].z = strtof(tmp_cptr + 1, &tmp_cptr); + particles[id].Es = strtof(tmp_cptr + 1, &tmp_cptr); + particles[id].Eb = strtof(tmp_cptr + 1, &tmp_cptr); + particles[id].Et = strtof(tmp_cptr + 1, &tmp_cptr); + particles[id].Ep = particles[id].Es + particles[id].Eb + particles[id].Et; + particles[id].Ek = strtof(tmp_cptr + 1, &tmp_cptr); + } + open_stat = true; + + return EXIT_SUCCESS; +} + + +int main(int argc, char* argv[]) { + std::string data_file = (argc > 1) ? argv[1] : data_file0; + std::string data_dump = (argc > 2) ? argv[2] : data_dump0; + std::string out_dir = (argc > 3) ? argv[3] : out_dir0; + //std::filesystem::remove_all(out_dir); + //std::filesystem::create_directories(out_dir); + + //list of bonds + std::ifstream in(data_file); + if (!in.is_open()) { + std::cout << "cannot open " << data_file << std::endl; + return EXIT_FAILURE; + } + std::string buf; + std::string atoms_l = "Atoms"; + while (std::getline(in, buf)){ + if (buf == atoms_l) break; + if (in.eof()) return EXIT_FAILURE; + } + std::getline(in, buf); + char* tmp_cptr; + std::vector> bonds; + while (std::getline(in, buf)) { + if (in.eof() || buf.size() == 0) break; + int idx = strtol(buf.c_str(), &tmp_cptr, 10); + int m_idx = strtol(tmp_cptr + 1, &tmp_cptr, 10); + int type = strtol(tmp_cptr + 1, &tmp_cptr, 10); + int id1 = strtol(tmp_cptr + 1, &tmp_cptr, 10); + int id2 = strtol(tmp_cptr + 1, &tmp_cptr, 10); + if(id1 >= 0 && id2 >= 0) bonds.push_back({id1 - 1, id2 - 1}); + } + + //dump + Lamps_dump dump; + dump.open(data_dump); + if (!dump.is_open()) { + std::cout << "cannot open " << data_dump << std::endl; + return EXIT_FAILURE; + } + double Lx = dump.get_X2() - dump.get_X1(); + double Ly = dump.get_Y2() - dump.get_Y1(); + double Lz = dump.get_Z2() - dump.get_Z1(); + while (1) { + std::ofstream out(out_dir + "/cnt" + std::to_string(dump.get_Nsteps()) + ".vtk"); + if (!out.is_open()) { + std::cout << "cannot create " << out_dir + "/cnt" + std::to_string(dump.get_Nsteps()) + ".vtk" << std::endl; + std::cout << "create the output directory \"" << out_dir << "\" manually" << std::endl; + return EXIT_FAILURE; + } + out << "# vtk DataFile Version 3.0\n# \nASCII\n\nDATASET UNSTRUCTURED_GRID\n"; + out << "POINTS " << dump.get_Natoms() << " float\n"; + for (int i = 0; i < dump.get_Natoms(); i++) { + out << dump.get(i).x << " " << dump.get(i).y << " " << dump.get(i).z << " " << "\n"; + } + + int bond_count = 0; + for (int i = 0; i < bonds.size(); i++) { + double f1 = std::fabs(dump.get(bonds[i][0]).x - dump.get(bonds[i][1]).x); + double f2 = std::fabs(dump.get(bonds[i][0]).y - dump.get(bonds[i][1]).y); + double f3 = std::fabs(dump.get(bonds[i][0]).z - dump.get(bonds[i][1]).z); + if ((std::fabs(dump.get(bonds[i][0]).x - dump.get(bonds[i][1]).x) < 0.5*Lx) + && (std::fabs(dump.get(bonds[i][0]).y - dump.get(bonds[i][1]).y) < 0.5*Ly) + && (std::fabs(dump.get(bonds[i][0]).z - dump.get(bonds[i][1]).z) < 0.5*Lz)) + bond_count++; + } + out << "\nCELLS " << bond_count << " " << 3*bond_count << "\n"; + for (int i = 0; i < bonds.size(); i++) { + if ((std::fabs(dump.get(bonds[i][0]).x - dump.get(bonds[i][1]).x) < 0.5 * Lx) + && (std::fabs(dump.get(bonds[i][0]).y - dump.get(bonds[i][1]).y) < 0.5 * Ly) + && (std::fabs(dump.get(bonds[i][0]).z - dump.get(bonds[i][1]).z) < 0.5 * Lz)) + out << "2 " << bonds[i][0] << " " << bonds[i][1] << " " << "\n"; + } + + out << "\nCELL_TYPES " << bond_count << "\n"; + for (int i = 0; i < bond_count; i++) { + out << "4\n"; + } + + out << "\nPOINT_DATA " << dump.get_Natoms() << "\n"; + out << "SCALARS Ep float 1\n"; + out << "LOOKUP_TABLE default\n"; + for (int i = 0; i < dump.get_Natoms(); i++) { + out << dump.get(i).Ep << "\n"; + } + + out << "\nSCALARS Ek float 1\n"; + out << "LOOKUP_TABLE default\n"; + for (int i = 0; i < dump.get_Natoms(); i++) { + out << dump.get(i).Ek << "\n"; + } + + out << "\nSCALARS Es float 1\n"; + out << "LOOKUP_TABLE default\n"; + for (int i = 0; i < dump.get_Natoms(); i++) { + out << dump.get(i).Es << "\n"; + } + + out << "\nSCALARS Eb float 1\n"; + out << "LOOKUP_TABLE default\n"; + for (int i = 0; i < dump.get_Natoms(); i++) { + out << dump.get(i).Eb << "\n"; + } + + out << "\nSCALARS Et float 1\n"; + out << "LOOKUP_TABLE default\n"; + for (int i = 0; i < dump.get_Natoms(); i++) { + out << dump.get(i).Et << "\n"; + } + + if (dump.next() != EXIT_SUCCESS) break; + } + return EXIT_SUCCESS; +}