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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2985 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-07-02 23:25:23 +00:00
parent 193b29c226
commit 3c7f2e4e97
6 changed files with 7 additions and 107 deletions
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22
src/COLLOID/pair_lubricate.cpp
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@ -90,7 +90,6 @@ void PairLubricate::compute(int eflag, int vflag)
int *type = atom->type;
int nlocal = atom->nlocal;
int newton_pair = force->newton_pair;
int omega_flag = atom->omega_flag;
double vxmu2f = force->vxmu2f;
double prethermostat = sqrt(2.0 * force->boltz * t_target / update->dt);
@ -390,12 +389,16 @@ void PairLubricate::coeff(int narg, char **arg)
void PairLubricate::init_style()
{
if (!atom->quat_flag || !atom->torque_flag || !atom->avec->shape_type)
error->all("Pair lubricate requires atom attributes quat, torque, shape");
if (!atom->torque_flag || !atom->avec->shape_type)
error->all("Pair lubricate requires atom attributes torque and shape");
if (atom->radius_flag || atom->rmass_flag)
error->all("Pair lubricate cannot be used with atom attributes "
"diameter or rmass");
if (atom->omega_flag) omega_flag = 1;
else if (atom->angmom_flag) omega_flag = 0;
else error->all("Pair lubricate requires atom attribute omega or angmom");
// insure all particle shapes are finite-size, spherical, and monodisperse
double value = atom->shape[1][0];
@ -414,19 +417,6 @@ void PairLubricate::init_style()
double PairLubricate::init_one(int i, int j)
{
// insure mono-dispersity when i = j if non-zero cutoff
// cannot do this in init_style() b/c cut[][] may not be set (in error)
if (i == j && cut[i][i] > 0.0) {
for (int m = 1; m <= atom->ntypes; m++) {
if (cut[m][m] > 0.0) {
if (atom->shape[i][0] != atom->shape[m][0])
error->all("Pair lubricate requires mono-disperse particles");
break;
}
}
}
if (setflag[i][j] == 0) {
cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]);
cut[i][j] = mix_distance(cut[i][i],cut[j][j]);

2
src/COLLOID/pair_lubricate.h
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@ -36,7 +36,7 @@ class PairLubricate : public Pair {
double cut_inner_global,cut_global;
double t_target,mu;
int flag1,flag2,flag3,flag4;
int seed;
int seed,omega_flag;
double **cut_inner,**cut;
class RanMars *random;

20
src/style_meam.h
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@ -1,20 +0,0 @@
/* ----------------------------------------------------------------------
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_meam.h"
#endif
#ifdef PairClass
PairStyle(meam,PairMEAM)
#endif

20
src/style_poems.h
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@ -1,20 +0,0 @@
/* ----------------------------------------------------------------------
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 FixInclude
#include "fix_poems.h"
#endif
#ifdef FixClass
FixStyle(poems,FixPOEMS)
#endif

20
src/style_user_ackland.h
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@ -1,20 +0,0 @@
/* ----------------------------------------------------------------------
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

30
src/style_user_ewaldn.h
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@ -1,30 +0,0 @@
/* ----------------------------------------------------------------------
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