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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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38
src/fix_temp_rescale.cpp
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@ -5,7 +5,7 @@
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
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.
@ -113,14 +113,14 @@ void FixTempRescale::init()
if (tstr) {
tvar = input->variable->find(tstr);
if (tvar < 0)
if (tvar < 0)
error->all(FLERR,"Variable name for fix temp/rescale does not exist");
if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
else error->all(FLERR,"Variable for fix temp/rescale is invalid style");
}
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
if (icompute < 0)
error->all(FLERR,"Temperature ID for fix temp/rescale does not exist");
temperature = modify->compute[icompute];
@ -149,7 +149,7 @@ void FixTempRescale::end_of_step()
t_target = input->variable->compute_equal(tvar);
if (t_target < 0.0)
error->one(FLERR,
"Fix temp/rescale variable returned negative temperature");
"Fix temp/rescale variable returned negative temperature");
modify->addstep_compute(update->ntimestep + nevery);
}
@ -171,21 +171,21 @@ void FixTempRescale::end_of_step()
if (which == NOBIAS) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
v[i][0] *= factor;
v[i][1] *= factor;
v[i][2] *= factor;
}
if (mask[i] & groupbit) {
v[i][0] *= factor;
v[i][1] *= factor;
v[i][2] *= factor;
}
}
} else {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
temperature->remove_bias(i,v[i]);
v[i][0] *= factor;
v[i][1] *= factor;
v[i][2] *= factor;
temperature->restore_bias(i,v[i]);
}
if (mask[i] & groupbit) {
temperature->remove_bias(i,v[i]);
v[i][0] *= factor;
v[i][1] *= factor;
v[i][2] *= factor;
temperature->restore_bias(i,v[i]);
}
}
}
}
@ -207,13 +207,13 @@ int FixTempRescale::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
if (icompute < 0)
error->all(FLERR,"Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all(FLERR,
"Fix_modify temperature ID does not compute temperature");
"Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != igroup && comm->me == 0)
error->warning(FLERR,"Group for fix_modify temp != fix group");
return 2;
@ -244,6 +244,6 @@ void *FixTempRescale::extract(const char *str, int &dim)
dim=0;
if (strcmp(str,"t_target") == 0) {
return &t_target;
}
}
return NULL;
}