From b9648884bbedacb43cd8ea738be84d64e1927be7 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 8 Nov 2019 15:28:12 -0500 Subject: [PATCH] Add rst versions of new documentation --- doc/src/Commands_compute.rst | 96 +++++++++++++++--------------- doc/src/compute.rst | 3 +- doc/src/compute_gyration_shape.rst | 20 ++++--- 3 files changed, 62 insertions(+), 57 deletions(-) diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 63926b6d61..351eca3709 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -14,53 +14,55 @@ Some styles have accelerated versions. This is indicated by additional letters in parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`ackland/atom ` | :doc:`adf ` | :doc:`aggregate/atom ` | :doc:`angle ` | :doc:`angle/local ` | :doc:`angmom/chunk ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`basal/atom ` | :doc:`body/local ` | :doc:`bond ` | :doc:`bond/local ` | :doc:`centro/atom ` | :doc:`chunk/atom ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`chunk/spread/atom ` | :doc:`cluster/atom ` | :doc:`cna/atom ` | :doc:`cnp/atom ` | :doc:`com ` | :doc:`com/chunk ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`contact/atom ` | :doc:`coord/atom ` | :doc:`damage/atom ` | :doc:`dihedral ` | :doc:`dihedral/local ` | :doc:`dilatation/atom ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`dipole/chunk ` | :doc:`displace/atom ` | :doc:`dpd ` | :doc:`dpd/atom ` | :doc:`edpd/temp/atom ` | :doc:`entropy/atom ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`erotate/asphere ` | :doc:`erotate/rigid ` | :doc:`erotate/sphere ` | :doc:`erotate/sphere/atom ` | :doc:`event/displace ` | :doc:`fep ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`force/tally ` | :doc:`fragment/atom ` | :doc:`global/atom ` | :doc:`group/group ` | :doc:`gyration ` | :doc:`gyration/chunk ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`gyration/shape ` | :doc:`heat/flux ` | :doc:`heat/flux/tally ` | :doc:`hexorder/atom ` | :doc:`hma ` | :doc:`improper ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`improper/local ` | :doc:`inertia/chunk ` | :doc:`ke ` | :doc:`ke/atom ` | :doc:`ke/atom/eff ` | :doc:`ke/eff ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`ke/rigid ` | :doc:`meso/e/atom ` | :doc:`meso/rho/atom ` | :doc:`meso/t/atom ` | :doc:`momentum ` | :doc:`msd ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`msd/chunk ` | :doc:`msd/nongauss ` | :doc:`omega/chunk ` | :doc:`orientorder/atom ` | :doc:`pair ` | :doc:`pair/local ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`pe ` | :doc:`pe/atom ` | :doc:`pe/mol/tally ` | :doc:`pe/tally ` | :doc:`plasticity/atom ` | :doc:`pressure ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`pressure/cylinder ` | :doc:`pressure/uef ` | :doc:`property/atom ` | :doc:`property/chunk ` | :doc:`property/local ` | :doc:`ptm/atom ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`rdf ` | :doc:`reduce ` | :doc:`reduce/chunk ` | :doc:`reduce/region ` | :doc:`rigid/local ` | :doc:`saed ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`slice ` | :doc:`smd/contact/radius ` | :doc:`smd/damage ` | :doc:`smd/hourglass/error ` | :doc:`smd/internal/energy ` | :doc:`smd/plastic/strain ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`smd/plastic/strain/rate ` | :doc:`smd/rho ` | :doc:`smd/tlsph/defgrad ` | :doc:`smd/tlsph/dt ` | :doc:`smd/tlsph/num/neighs ` | :doc:`smd/tlsph/shape ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`smd/tlsph/strain ` | :doc:`smd/tlsph/strain/rate ` | :doc:`smd/tlsph/stress ` | :doc:`smd/triangle/vertices ` | :doc:`smd/ulsph/num/neighs ` | :doc:`smd/ulsph/strain ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`smd/ulsph/strain/rate ` | :doc:`smd/ulsph/stress ` | :doc:`smd/vol ` | :doc:`sna/atom ` | :doc:`snad/atom ` | :doc:`snav/atom ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`spin ` | :doc:`stress/atom ` | :doc:`stress/mop ` | :doc:`stress/mop/profile ` | :doc:`stress/tally ` | :doc:`tdpd/cc/atom ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`temp (k) ` | :doc:`temp/asphere ` | :doc:`temp/body ` | :doc:`temp/chunk ` | :doc:`temp/com ` | :doc:`temp/cs ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`temp/deform ` | :doc:`temp/deform/eff ` | :doc:`temp/drude ` | :doc:`temp/eff ` | :doc:`temp/partial ` | :doc:`temp/profile ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`temp/ramp ` | :doc:`temp/region ` | :doc:`temp/region/eff ` | :doc:`temp/rotate ` | :doc:`temp/sphere ` | :doc:`temp/uef ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ -| :doc:`ti ` | :doc:`torque/chunk ` | :doc:`vacf ` | :doc:`vcm/chunk ` | :doc:`voronoi/atom ` | :doc:`xrd ` | -+------------------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+--------------------------------------------------------+ ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`ackland/atom ` | :doc:`adf ` | :doc:`aggregate/atom ` | :doc:`angle ` | :doc:`angle/local ` | :doc:`angmom/chunk ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`basal/atom ` | :doc:`body/local ` | :doc:`bond ` | :doc:`bond/local ` | :doc:`centro/atom ` | :doc:`chunk/atom ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`chunk/spread/atom ` | :doc:`cluster/atom ` | :doc:`cna/atom ` | :doc:`cnp/atom ` | :doc:`com ` | :doc:`com/chunk ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`contact/atom ` | :doc:`coord/atom ` | :doc:`damage/atom ` | :doc:`dihedral ` | :doc:`dihedral/local ` | :doc:`dilatation/atom ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`dipole/chunk ` | :doc:`displace/atom ` | :doc:`dpd ` | :doc:`dpd/atom ` | :doc:`edpd/temp/atom ` | :doc:`entropy/atom ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`erotate/asphere ` | :doc:`erotate/rigid ` | :doc:`erotate/sphere ` | :doc:`erotate/sphere/atom ` | :doc:`event/displace ` | :doc:`fep ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`force/tally ` | :doc:`fragment/atom ` | :doc:`global/atom ` | :doc:`group/group ` | :doc:`gyration ` | :doc:`gyration/chunk ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`gyration/shape ` | :doc:`gyration/shape/chunk ` | :doc:`heat/flux ` | :doc:`heat/flux/tally ` | :doc:`hexorder/atom ` | :doc:`hma ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`improper ` | :doc:`improper/local ` | :doc:`inertia/chunk ` | :doc:`ke ` | :doc:`ke/atom ` | :doc:`ke/atom/eff ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`ke/eff ` | :doc:`ke/rigid ` | :doc:`meso/e/atom ` | :doc:`meso/rho/atom ` | :doc:`meso/t/atom ` | :doc:`momentum ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`msd ` | :doc:`msd/chunk ` | :doc:`msd/nongauss ` | :doc:`omega/chunk ` | :doc:`orientorder/atom ` | :doc:`pair ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`pair/local ` | :doc:`pe ` | :doc:`pe/atom ` | :doc:`pe/mol/tally ` | :doc:`pe/tally ` | :doc:`plasticity/atom ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`pressure ` | :doc:`pressure/cylinder ` | :doc:`pressure/uef ` | :doc:`property/atom ` | :doc:`property/chunk ` | :doc:`property/local ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`ptm/atom ` | :doc:`rdf ` | :doc:`reduce ` | :doc:`reduce/chunk ` | :doc:`reduce/region ` | :doc:`rigid/local ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`saed ` | :doc:`slice ` | :doc:`smd/contact/radius ` | :doc:`smd/damage ` | :doc:`smd/hourglass/error ` | :doc:`smd/internal/energy ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`smd/plastic/strain ` | :doc:`smd/plastic/strain/rate ` | :doc:`smd/rho ` | :doc:`smd/tlsph/defgrad ` | :doc:`smd/tlsph/dt ` | :doc:`smd/tlsph/num/neighs ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`smd/tlsph/shape ` | :doc:`smd/tlsph/strain ` | :doc:`smd/tlsph/strain/rate ` | :doc:`smd/tlsph/stress ` | :doc:`smd/triangle/vertices ` | :doc:`smd/ulsph/num/neighs ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`smd/ulsph/strain ` | :doc:`smd/ulsph/strain/rate ` | :doc:`smd/ulsph/stress ` | :doc:`smd/vol ` | :doc:`sna/atom ` | :doc:`snad/atom ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`snav/atom ` | :doc:`spin ` | :doc:`stress/atom ` | :doc:`stress/mop ` | :doc:`stress/mop/profile ` | :doc:`stress/tally ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`tdpd/cc/atom ` | :doc:`temp (k) ` | :doc:`temp/asphere ` | :doc:`temp/body ` | :doc:`temp/chunk ` | :doc:`temp/com ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`temp/cs ` | :doc:`temp/deform ` | :doc:`temp/deform/eff ` | :doc:`temp/drude ` | :doc:`temp/eff ` | :doc:`temp/partial ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`temp/profile ` | :doc:`temp/ramp ` | :doc:`temp/region ` | :doc:`temp/region/eff ` | :doc:`temp/rotate ` | :doc:`temp/sphere ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`temp/uef ` | :doc:`ti ` | :doc:`torque/chunk ` | :doc:`vacf ` | :doc:`vcm/chunk ` | :doc:`voronoi/atom ` | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ +| :doc:`xrd ` | | | | | | ++--------------------------------------------------------+------------------------------------------------------------------+--------------------------------------------------------------+----------------------------------------------------------+--------------------------------------------------------------+------------------------------------------------------------+ .. _lws: http://lammps.sandia.gov diff --git a/doc/src/compute.rst b/doc/src/compute.rst index f95e8a3f32..419352a9ac 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -222,7 +222,8 @@ The individual style names on the :doc:`Commands compute ` doc * :doc:`group/group ` - energy/force between two groups of atoms * :doc:`gyration ` - radius of gyration of group of atoms * :doc:`gyration/chunk ` - radius of gyration for each chunk -* :doc:`gyration/shape ` - compute shape parameters from radius of gyration tensor +* :doc:`gyration/shape ` - shape parameters from gyration tensor +* :doc:`gyration/shape/chunk ` - shape parameters from gyration tensor for each chunk * :doc:`heat/flux ` - heat flux through a group of atoms * :doc:`heat/flux/tally ` - * :doc:`hexorder/atom ` - bond orientational order parameter q6 diff --git a/doc/src/compute_gyration_shape.rst b/doc/src/compute_gyration_shape.rst index 68c16f2511..5461825923 100644 --- a/doc/src/compute_gyration_shape.rst +++ b/doc/src/compute_gyration_shape.rst @@ -9,7 +9,7 @@ Syntax .. parsed-literal:: - compute ID group-ID gyration compute-ID + compute ID group-ID gyration/shape compute-ID * ID, group-ID are documented in :doc:`compute ` command * gyration/shape = style name of this compute command @@ -36,7 +36,9 @@ and the relative shape anisotropy, k: .. image:: Eqs/compute_shape_parameters.jpg :align: center -where lx <= ly <= lz are the three eigenvalues of the gyration tensor. +where lx <= ly <= lz are the three eigenvalues of the gyration tensor. A general description +of these parameters is provided in :ref:`(Mattice) ` while an application to polymer systems +can be found in :ref:`(Theodorou) `. The asphericity is always non-negative and zero only when the three principal moments are equal. This zero condition is met when the distribution of particles is spherically symmetric (hence the name asphericity) but also whenever the particle @@ -91,18 +93,18 @@ Related commands ---------- -.. _Theodorou: - - - -**(Theodorou)** Theodorou, Suter, Macromolecules, 18, 1206 (1985). - -.. _Mattice: +.. _Mattice1: **(Mattice)** Mattice, Suter, Conformational Theory of Large Molecules, Wiley, New York, 1994. +.. _Theodorou1: + + + +**(Theodorou)** Theodorou, Suter, Macromolecules, 18, 1206 (1985). + .. _lws: http://lammps.sandia.gov .. _ld: Manual.html