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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@306 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-02-12 19:41:31 +00:00
parent 5e59babacb
commit fb8b103a7e
6 changed files with 194 additions and 25 deletions
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25
src/read_restart.cpp
View File

@ -562,11 +562,8 @@ void ReadRestart::force_fields()
MPI_Bcast(style,n,MPI_CHAR,0,world);
if (force->pair == NULL || strcmp(style,force->pair_style)) {
if (force->pair) {
if (me == 0)
if (force->pair && me == 0)
error->warning("Resetting pair_style to restart file value");
delete force->pair;
}
force->create_pair(style);
}
@ -583,11 +580,8 @@ void ReadRestart::force_fields()
MPI_Bcast(style,n,MPI_CHAR,0,world);
if (force->bond == NULL || strcmp(style,force->bond_style)) {
if (force->bond) {
if (me == 0)
if (force->bond && me == 0)
error->warning("Resetting bond_style to restart file value");
delete force->bond;
}
force->create_bond(style);
}
@ -605,11 +599,8 @@ void ReadRestart::force_fields()
MPI_Bcast(style,n,MPI_CHAR,0,world);
if (force->angle == NULL || strcmp(style,force->angle_style)) {
if (force->angle) {
if (me == 0)
if (force->angle && me == 0)
error->warning("Resetting angle_style to restart file value");
delete force->angle;
}
force->create_angle(style);
}
@ -627,11 +618,8 @@ void ReadRestart::force_fields()
MPI_Bcast(style,n,MPI_CHAR,0,world);
if (force->dihedral == NULL || strcmp(style,force->dihedral_style)) {
if (force->dihedral) {
if (me == 0)
if (force->dihedral && me == 0)
error->warning("Resetting dihedral_style to restart file value");
delete force->dihedral;
}
force->create_dihedral(style);
}
@ -649,11 +637,8 @@ void ReadRestart::force_fields()
MPI_Bcast(style,n,MPI_CHAR,0,world);
if (force->improper == NULL || strcmp(style,force->improper_style)) {
if (force->improper) {
if (me == 0)
if (force->improper && me == 0)
error->warning("Resetting improper_style to restart file value");
delete force->improper;
}
force->create_improper(style);
}

56
src/style_class2.h
View File

@ -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

28
src/style_dpd.h
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@ -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

50
src/style_granular.h
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@ -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

30
src/style_opt.h
View File

@ -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

20
src/style_xtc.h
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@ -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