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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@754 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-07-18 15:39:09 +00:00
parent 74b2fd396f
commit 7f51d50802
2 changed files with 45 additions and 7 deletions
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50
src/fix_temp_rescale.cpp
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@ -28,6 +28,8 @@
using namespace LAMMPS_NS;
enum{STANDARD,REGION,PARTIAL};
/* ---------------------------------------------------------------------- */
FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
@ -45,18 +47,34 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
// optional args
iregion = -1;
partial = 0;
xflag = yflag = zflag = 1;
int iarg = 8;
while (iarg < narg) {
if (strcmp(arg[iarg],"region") == 0) {
if (iarg+2 > narg) error->all("Illegal fix temp/rescale command");
iregion = domain->find_region(arg[iarg+1]);
if (iregion == -1)
error->all("Fix temp/rescale region ID does not exist");
iarg += 2;
} else if (strcmp(arg[iarg],"partial") == 0) {
if (iarg+4 > narg) error->all("Illegal fix temp/rescale command");
xflag = atoi(arg[iarg+1]);
yflag = atoi(arg[iarg+2]);
zflag = atoi(arg[iarg+3]);
partial = 1;
iarg += 4;
} else error->all("Illegal fix temp/rescale command");
}
// create a new compute temp or temp/region style
if (iregion == -1 && partial == 0) type = STANDARD;
else if (iregion >= 0 && partial == 0) type = REGION;
else if (iregion == -1 && partial) type = PARTIAL;
else
error->all("Cannot use both region, partial options in fix temp/rescale");
// create a new compute temp or temp/region or temp/partial
// id = fix-ID + temp, compute group = fix group
int n = strlen(id) + 6;
@ -64,16 +82,25 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
strcpy(id_temp,id);
strcat(id_temp,"_temp");
char **newarg = new char*[4];
char **newarg = new char*[6];
newarg[0] = id_temp;
newarg[1] = group->names[igroup];
if (iregion == -1) {
if (type == STANDARD) {
newarg[2] = "temp";
modify->add_compute(3,newarg);
} else {
} else if (type == REGION) {
newarg[2] = "temp/region";
newarg[3] = domain->regions[iregion]->id;
modify->add_compute(4,newarg);
} else if (type == PARTIAL) {
newarg[2] = "temp/partial";
if (xflag) newarg[3] = "1";
else newarg[3] = "0";
if (yflag) newarg[4] = "1";
else newarg[4] = "0";
if (zflag) newarg[5] = "1";
else newarg[5] = "0";
modify->add_compute(6,newarg);
}
delete [] newarg;
tflag = 1;
@ -130,7 +157,7 @@ void FixTempRescale::end_of_step()
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (iregion == -1) {
if (type == STANDARD) {
energy += (t_current-t_target) * efactor;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -140,7 +167,7 @@ void FixTempRescale::end_of_step()
}
}
} else {
} else if (type == REGION) {
efactor = (0.5 * force->boltz * temperature->dof);
energy += (t_current-t_target) * efactor;
for (int i = 0; i < nlocal; i++) {
@ -151,7 +178,18 @@ void FixTempRescale::end_of_step()
v[i][2] *= factor;
}
}
} else {
energy += (t_current-t_target) * efactor;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
if (xflag) v[i][0] *= factor;
if (yflag) v[i][1] *= factor;
if (zflag) v[i][2] *= factor;
}
}
}
} else energy = 0.0;
}