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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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18
src/fix_heat.cpp
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@ -33,14 +33,14 @@ using namespace LAMMPS_NS;
FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
{
if (narg < 4) error->all("Illegal fix heat command");
if (narg < 4) error->all(FLERR,"Illegal fix heat command");
scalar_flag = 1;
global_freq = 1;
extscalar = 0;
nevery = atoi(arg[3]);
if (nevery <= 0) error->all("Illegal fix heat command");
if (nevery <= 0) error->all(FLERR,"Illegal fix heat command");
heat_input = atof(arg[4]);
@ -52,14 +52,14 @@ FixHeat::FixHeat(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
int iarg = 5;
while (iarg < narg) {
if (strcmp(arg[iarg],"region") == 0) {
if (iarg+2 > narg) error->all("Illegal fix heat command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix heat command");
iregion = domain->find_region(arg[iarg+1]);
if (iregion == -1) error->all("Region ID for fix heat does not exist");
if (iregion == -1) error->all(FLERR,"Region ID for fix heat does not exist");
int n = strlen(arg[iarg+1]) + 1;
idregion = new char[n];
strcpy(idregion,arg[iarg+1]);
iarg += 2;
} else error->all("Illegal fix heat command");
} else error->all(FLERR,"Illegal fix heat command");
}
scale = 1.0;
@ -89,12 +89,12 @@ void FixHeat::init()
if (iregion >= 0) {
iregion = domain->find_region(idregion);
if (iregion == -1) error->all("Region ID for fix heat does not exist");
if (iregion == -1) error->all(FLERR,"Region ID for fix heat does not exist");
}
// cannot have 0 atoms in group
if (group->count(igroup) == 0) error->all("Fix heat group has no atoms");
if (group->count(igroup) == 0) error->all(FLERR,"Fix heat group has no atoms");
masstotal = group->mass(igroup);
}
@ -113,7 +113,7 @@ void FixHeat::end_of_step()
group->vcm(igroup,masstotal,vcm);
} else {
masstotal = group->mass(igroup,iregion);
if (masstotal == 0.0) error->all("Fix heat group has no atoms");
if (masstotal == 0.0) error->all(FLERR,"Fix heat group has no atoms");
heat = heat_input*nevery*update->dt*force->ftm2v;
ke = group->ke(igroup,iregion)*force->ftm2v;
group->vcm(igroup,masstotal,vcm,iregion);
@ -121,7 +121,7 @@ void FixHeat::end_of_step()
double vcmsq = vcm[0]*vcm[0] + vcm[1]*vcm[1] + vcm[2]*vcm[2];
double escale = (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal);
if (escale < 0.0) error->all("Fix heat kinetic energy went negative");
if (escale < 0.0) error->all(FLERR,"Fix heat kinetic energy went negative");
scale = sqrt(escale);
vsub[0] = (scale-1.0) * vcm[0];