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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2967 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-07-02 20:53:24 +00:00
parent f4cc5550f7
commit 6346e48601
5 changed files with 7 additions and 62 deletions
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10
src/ASPHERE/compute_temp_asphere.cpp
View File

@ -161,10 +161,7 @@ double ComputeTempAsphere::compute_scalar()
invoked_scalar = update->ntimestep;
if (tempbias) {
if (!(tbias->invoked_flag & INVOKED_SCALAR)) {
tbias->compute_scalar();
tbias->invoked_flag |= INVOKED_SCALAR;
}
if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar();
tbias->remove_bias_all();
}
@ -221,10 +218,7 @@ void ComputeTempAsphere::compute_vector()
invoked_vector = update->ntimestep;
if (tempbias) {
if (!(tbias->invoked_flag & INVOKED_VECTOR)) {
tbias->compute_vector();
tbias->invoked_flag |= INVOKED_VECTOR;
}
if (tbias->invoked_vector != update->ntimestep) tbias->compute_vector();
tbias->remove_bias_all();
}

9
src/compute_pressure.cpp
View File

@ -174,10 +174,9 @@ double ComputePressure::compute_scalar()
double t;
if (keflag) {
if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
if (temperature->invoked_scalar == update->ntimestep)
t = temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
} else t = temperature->scalar;
else t = temperature->scalar;
}
if (dimension == 3) {
@ -216,10 +215,8 @@ void ComputePressure::compute_vector()
double *ke_tensor;
if (keflag) {
if (!(temperature->invoked_flag & INVOKED_VECTOR)) {
if (temperature->invoked_vector != update->ntimestep)
temperature->compute_vector();
temperature->invoked_flag |= INVOKED_VECTOR;
}
ke_tensor = temperature->vector;
}

10
src/compute_temp_sphere.cpp
View File

@ -242,10 +242,7 @@ double ComputeTempSphere::compute_scalar()
invoked_scalar = update->ntimestep;
if (tempbias) {
if (!(tbias->invoked_flag & INVOKED_SCALAR)) {
tbias->compute_scalar();
tbias->invoked_flag |= INVOKED_SCALAR;
}
if (tbias->invoked_scalar != update->ntimestep) tbias->compute_scalar();
tbias->remove_bias_all();
}
@ -329,10 +326,7 @@ void ComputeTempSphere::compute_vector()
invoked_vector = update->ntimestep;
if (tempbias) {
if (!(tbias->invoked_flag & INVOKED_VECTOR)) {
tbias->compute_vector();
tbias->invoked_flag |= INVOKED_VECTOR;
}
if (tbias->invoked_vector != update->ntimestep) tbias->compute_vector();
tbias->remove_bias_all();
}

20
src/style_meam.h
View File

@ -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
View File

@ -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