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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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34
src/fix_temp_berendsen.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.
@ -63,7 +63,7 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (t_period <= 0.0)
if (t_period <= 0.0)
error->all(FLERR,"Fix temp/berendsen period must be > 0.0");
// create a new compute temp style
@ -115,7 +115,7 @@ void FixTempBerendsen::init()
if (tstr) {
tvar = input->variable->find(tstr);
if (tvar < 0)
if (tvar < 0)
error->all(FLERR,"Variable name for fix temp/berendsen does not exist");
if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
else error->all(FLERR,"Variable for fix temp/berendsen is invalid style");
@ -137,7 +137,7 @@ void FixTempBerendsen::end_of_step()
double t_current = temperature->compute_scalar();
if (t_current == 0.0)
error->all(FLERR,
"Computed temperature for fix temp/berendsen cannot be 0.0");
"Computed temperature for fix temp/berendsen cannot be 0.0");
double delta = update->ntimestep - update->beginstep;
delta /= update->endstep - update->beginstep;
@ -152,7 +152,7 @@ void FixTempBerendsen::end_of_step()
t_target = input->variable->compute_equal(tvar);
if (t_target < 0.0)
error->one(FLERR,
"Fix temp/berendsen variable returned negative temperature");
"Fix temp/berendsen variable returned negative temperature");
modify->addstep_compute(update->ntimestep + nevery);
}
@ -172,19 +172,19 @@ void FixTempBerendsen::end_of_step()
if (which == NOBIAS) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
v[i][0] *= lamda;
v[i][1] *= lamda;
v[i][2] *= lamda;
v[i][0] *= lamda;
v[i][1] *= lamda;
v[i][2] *= lamda;
}
}
} else {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
temperature->remove_bias(i,v[i]);
v[i][0] *= lamda;
v[i][1] *= lamda;
v[i][2] *= lamda;
temperature->restore_bias(i,v[i]);
temperature->remove_bias(i,v[i]);
v[i][0] *= lamda;
v[i][1] *= lamda;
v[i][2] *= lamda;
temperature->restore_bias(i,v[i]);
}
}
}
@ -206,13 +206,13 @@ int FixTempBerendsen::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;
@ -232,7 +232,7 @@ void FixTempBerendsen::reset_target(double t_new)
double FixTempBerendsen::compute_scalar()
{
return energy;
}
}
/* ----------------------------------------------------------------------
extract thermostat properties
@ -243,6 +243,6 @@ void *FixTempBerendsen::extract(const char *str, int &dim)
dim=0;
if (strcmp(str,"t_target") == 0) {
return &t_target;
}
}
return NULL;
}