forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@977 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
85ef5d2523
commit
61c17b4b29
|
@ -0,0 +1,48 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef AtomInclude
|
||||
#include "atom_vec_ellipsoid.h"
|
||||
#endif
|
||||
|
||||
#ifdef AtomClass
|
||||
AtomStyle(ellipsoid,AtomVecEllipsoid)
|
||||
# endif
|
||||
|
||||
#ifdef ComputeInclude
|
||||
#include "compute_temp_asphere.h"
|
||||
#endif
|
||||
|
||||
#ifdef ComputeClass
|
||||
ComputeStyle(temp/asphere,ComputeTempAsphere)
|
||||
#endif
|
||||
|
||||
#ifdef FixInclude
|
||||
#include "fix_nve_asphere.h"
|
||||
#include "fix_nvt_asphere.h"
|
||||
#include "fix_npt_asphere.h"
|
||||
#endif
|
||||
|
||||
#ifdef FixClass
|
||||
FixStyle(nve/asphere,FixNVEASphere)
|
||||
FixStyle(nvt/asphere,FixNVTASphere)
|
||||
FixStyle(npt/asphere,FixNPTASphere)
|
||||
#endif
|
||||
|
||||
#ifdef PairInclude
|
||||
#include "pair_gayberne.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(gayberne,PairGayBerne)
|
||||
#endif
|
|
@ -0,0 +1,56 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef AngleInclude
|
||||
#include "angle_class2.h"
|
||||
#endif
|
||||
|
||||
#ifdef AngleClass
|
||||
AngleStyle(class2,AngleClass2)
|
||||
#endif
|
||||
|
||||
#ifdef BondInclude
|
||||
#include "bond_class2.h"
|
||||
#endif
|
||||
|
||||
#ifdef BondClass
|
||||
BondStyle(class2,BondClass2)
|
||||
#endif
|
||||
|
||||
#ifdef DihedralInclude
|
||||
#include "dihedral_class2.h"
|
||||
#endif
|
||||
|
||||
#ifdef DihedralClass
|
||||
DihedralStyle(class2,DihedralClass2)
|
||||
#endif
|
||||
|
||||
#ifdef ImproperInclude
|
||||
#include "improper_class2.h"
|
||||
#endif
|
||||
|
||||
#ifdef ImproperClass
|
||||
ImproperStyle(class2,ImproperClass2)
|
||||
#endif
|
||||
|
||||
#ifdef PairInclude
|
||||
#include "pair_lj_class2.h"
|
||||
#include "pair_lj_class2_coul_cut.h"
|
||||
#include "pair_lj_class2_coul_long.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(lj/class2,PairLJClass2)
|
||||
PairStyle(lj/class2/coul/cut,PairLJClass2CoulCut)
|
||||
PairStyle(lj/class2/coul/long,PairLJClass2CoulLong)
|
||||
#endif
|
|
@ -0,0 +1,20 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PairInclude
|
||||
#include "pair_colloid.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(colloid,PairColloid)
|
||||
#endif
|
|
@ -0,0 +1,44 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
www.cs.sandia.gov/~sjplimp/lammps.html
|
||||
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
|
||||
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef AtomInclude
|
||||
#include "atom_vec_dipole.h"
|
||||
#endif
|
||||
|
||||
#ifdef AtomClass
|
||||
AtomStyle(dipole,AtomVecDipole)
|
||||
#endif
|
||||
|
||||
#ifdef ComputeInclude
|
||||
#include "compute_temp_dipole.h"
|
||||
#endif
|
||||
|
||||
#ifdef ComputeClass
|
||||
ComputeStyle(temp/dipole,ComputeTempDipole)
|
||||
#endif
|
||||
|
||||
#ifdef FixInclude
|
||||
#include "fix_nve_dipole.h"
|
||||
#endif
|
||||
|
||||
#ifdef FixClass
|
||||
FixStyle(nve/dipole,FixNVEDipole)
|
||||
#endif
|
||||
|
||||
#ifdef PairInclude
|
||||
#include "pair_dipole_cut.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(dipole/cut,PairDipoleCut)
|
||||
#endif
|
|
@ -0,0 +1,28 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef AtomInclude
|
||||
#include "atom_vec_dpd.h"
|
||||
#endif
|
||||
|
||||
#ifdef AtomClass
|
||||
AtomStyle(dpd,AtomVecDPD)
|
||||
#endif
|
||||
|
||||
#ifdef PairInclude
|
||||
#include "pair_dpd.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(dpd,PairDPD)
|
||||
#endif
|
|
@ -0,0 +1,50 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef AtomInclude
|
||||
#include "atom_vec_granular.h"
|
||||
#endif
|
||||
|
||||
#ifdef AtomClass
|
||||
AtomStyle(granular,AtomVecGranular)
|
||||
# endif
|
||||
|
||||
#ifdef FixInclude
|
||||
#include "fix_freeze.h"
|
||||
#include "fix_gran_diag.h"
|
||||
#include "fix_nve_gran.h"
|
||||
#include "fix_pour.h"
|
||||
#include "fix_shear_history.h"
|
||||
#include "fix_wall_gran.h"
|
||||
#endif
|
||||
|
||||
#ifdef FixClass
|
||||
FixStyle(freeze,FixFreeze)
|
||||
FixStyle(gran/diag,FixGranDiag)
|
||||
FixStyle(nve/gran,FixNVEGran)
|
||||
FixStyle(pour,FixPour)
|
||||
FixStyle(SHEAR_HISTORY,FixShearHistory)
|
||||
FixStyle(wall/gran,FixWallGran)
|
||||
#endif
|
||||
|
||||
#ifdef PairInclude
|
||||
#include "pair_gran_hertzian.h"
|
||||
#include "pair_gran_history.h"
|
||||
#include "pair_gran_no_history.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(gran/hertzian,PairGranHertzian)
|
||||
PairStyle(gran/history,PairGranHistory)
|
||||
PairStyle(gran/no_history,PairGranNoHistory)
|
||||
#endif
|
|
@ -0,0 +1,40 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef KSpaceInclude
|
||||
#include "ewald.h"
|
||||
#include "pppm.h"
|
||||
#include "pppm_tip4p.h"
|
||||
#endif
|
||||
|
||||
#ifdef KSpaceClass
|
||||
KSpaceStyle(ewald,Ewald)
|
||||
KSpaceStyle(pppm,PPPM)
|
||||
KSpaceStyle(pppm/tip4p,PPPMTIP4P)
|
||||
#endif
|
||||
|
||||
#ifdef PairInclude
|
||||
#include "pair_buck_coul_long.h"
|
||||
#include "pair_coul_long.h"
|
||||
#include "pair_lj_cut_coul_long.h"
|
||||
#include "pair_lj_cut_coul_long_tip4p.h"
|
||||
#include "pair_lj_charmm_coul_long.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(buck/coul/long,PairBuckCoulLong)
|
||||
PairStyle(coul/long,PairCoulLong)
|
||||
PairStyle(lj/cut/coul/long,PairLJCutCoulLong)
|
||||
PairStyle(lj/cut/coul/long/tip4p,PairLJCutCoulLongTIP4P)
|
||||
PairStyle(lj/charmm/coul/long,PairLJCharmmCoulLong)
|
||||
#endif
|
|
@ -0,0 +1,30 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PairInclude
|
||||
#include "pair_airebo.h"
|
||||
#include "pair_eam.h"
|
||||
#include "pair_eam_alloy.h"
|
||||
#include "pair_eam_fs.h"
|
||||
#include "pair_sw.h"
|
||||
#include "pair_tersoff.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(airebo,PairAIREBO)
|
||||
PairStyle(eam,PairEAM)
|
||||
PairStyle(eam/alloy,PairEAMAlloy)
|
||||
PairStyle(eam/fs,PairEAMFS)
|
||||
PairStyle(sw,PairSW)
|
||||
PairStyle(tersoff,PairTersoff)
|
||||
#endif
|
|
@ -0,0 +1,116 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef AngleInclude
|
||||
#include "angle_charmm.h"
|
||||
#include "angle_cosine.h"
|
||||
#include "angle_cosine_squared.h"
|
||||
#include "angle_harmonic.h"
|
||||
#include "angle_hybrid.h"
|
||||
#endif
|
||||
|
||||
#ifdef AngleClass
|
||||
AngleStyle(charmm,AngleCharmm)
|
||||
AngleStyle(cosine,AngleCosine)
|
||||
AngleStyle(cosine/squared,AngleCosineSquared)
|
||||
AngleStyle(harmonic,AngleHarmonic)
|
||||
AngleStyle(hybrid,AngleHybrid)
|
||||
#endif
|
||||
|
||||
#ifdef AtomInclude
|
||||
#include "atom_vec_angle.h"
|
||||
#include "atom_vec_bond.h"
|
||||
#include "atom_vec_full.h"
|
||||
#include "atom_vec_molecular.h"
|
||||
#endif
|
||||
|
||||
#ifdef AtomClass
|
||||
AtomStyle(angle,AtomVecAngle)
|
||||
AtomStyle(bond,AtomVecBond)
|
||||
AtomStyle(full,AtomVecFull)
|
||||
AtomStyle(molecular,AtomVecMolecular)
|
||||
#endif
|
||||
|
||||
#ifdef BondInclude
|
||||
#include "bond_fene.h"
|
||||
#include "bond_fene_expand.h"
|
||||
#include "bond_harmonic.h"
|
||||
#include "bond_hybrid.h"
|
||||
#include "bond_morse.h"
|
||||
#include "bond_nonlinear.h"
|
||||
#include "bond_quartic.h"
|
||||
#endif
|
||||
|
||||
#ifdef BondClass
|
||||
BondStyle(fene,BondFENE)
|
||||
BondStyle(fene/expand,BondFENEExpand)
|
||||
BondStyle(harmonic,BondHarmonic)
|
||||
BondStyle(hybrid,BondHybrid)
|
||||
BondStyle(morse,BondMorse)
|
||||
BondStyle(nonlinear,BondNonlinear)
|
||||
BondStyle(quartic,BondQuartic)
|
||||
#endif
|
||||
|
||||
#ifdef DihedralInclude
|
||||
#include "dihedral_charmm.h"
|
||||
#include "dihedral_harmonic.h"
|
||||
#include "dihedral_helix.h"
|
||||
#include "dihedral_hybrid.h"
|
||||
#include "dihedral_multi_harmonic.h"
|
||||
#include "dihedral_opls.h"
|
||||
#endif
|
||||
|
||||
#ifdef DihedralClass
|
||||
DihedralStyle(charmm,DihedralCharmm)
|
||||
DihedralStyle(harmonic,DihedralHarmonic)
|
||||
DihedralStyle(helix,DihedralHelix)
|
||||
DihedralStyle(hybrid,DihedralHybrid)
|
||||
DihedralStyle(multi/harmonic,DihedralMultiHarmonic)
|
||||
DihedralStyle(opls,DihedralOPLS)
|
||||
#endif
|
||||
|
||||
#ifdef DumpInclude
|
||||
#include "dump_bond.h"
|
||||
#endif
|
||||
|
||||
#ifdef DumpClass
|
||||
DumpStyle(bond,DumpBond)
|
||||
#endif
|
||||
|
||||
#ifdef FixInclude
|
||||
#endif
|
||||
|
||||
#ifdef FixClass
|
||||
#endif
|
||||
|
||||
#ifdef ImproperInclude
|
||||
#include "improper_cvff.h"
|
||||
#include "improper_harmonic.h"
|
||||
#include "improper_hybrid.h"
|
||||
#endif
|
||||
|
||||
#ifdef ImproperClass
|
||||
ImproperStyle(cvff,ImproperCvff)
|
||||
ImproperStyle(harmonic,ImproperHarmonic)
|
||||
ImproperStyle(hybrid,ImproperHybrid)
|
||||
#endif
|
||||
|
||||
#ifdef PairInclude
|
||||
#include "pair_lj_charmm_coul_charmm.h"
|
||||
#include "pair_lj_charmm_coul_charmm_implicit.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(lj/charmm/coul/charmm,PairLJCharmmCoulCharmm)
|
||||
PairStyle(lj/charmm/coul/charmm/implicit,PairLJCharmmCoulCharmmImplicit)
|
||||
#endif
|
|
@ -0,0 +1,30 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PairInclude
|
||||
#include "pair_eam_opt.h"
|
||||
#include "pair_eam_alloy_opt.h"
|
||||
#include "pair_eam_fs_opt.h"
|
||||
#include "pair_lj_charmm_coul_long_opt.h"
|
||||
#include "pair_lj_cut_opt.h"
|
||||
#include "pair_morse_opt.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(eam/opt,PairEAMOpt)
|
||||
PairStyle(eam/alloy/opt,PairEAMAlloyOpt)
|
||||
PairStyle(eam/fs/opt,PairEAMFSOpt)
|
||||
PairStyle(lj/cut/opt,PairLJCutOpt)
|
||||
PairStyle(lj/charmm/coul/long/opt,PairLJCharmmCoulLongOpt)
|
||||
PairStyle(morse/opt,PairMorseOpt)
|
||||
#endif
|
|
@ -0,0 +1,20 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef ComputeInclude
|
||||
#include "compute_ackland_atom.h"
|
||||
#endif
|
||||
|
||||
#ifdef ComputeClass
|
||||
ComputeStyle(ackland/atom,ComputeAcklandAtom)
|
||||
#endif
|
|
@ -0,0 +1,30 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef KSpaceInclude
|
||||
#include "ewald_n.h"
|
||||
#endif
|
||||
|
||||
#ifdef KSpaceClass
|
||||
KSpaceStyle(ewald/n,EwaldN)
|
||||
#endif
|
||||
|
||||
#ifdef PairInclude
|
||||
#include "pair_buck_coul.h"
|
||||
#include "pair_lj_coul.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(buck/coul,PairBuckCoul)
|
||||
PairStyle(lj/coul,PairLJCoul)
|
||||
#endif
|
|
@ -0,0 +1,20 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef DumpInclude
|
||||
#include "dump_xtc.h"
|
||||
#endif
|
||||
|
||||
#ifdef DumpClass
|
||||
DumpStyle(xtc,DumpXTC)
|
||||
#endif
|
Loading…
Reference in New Issue