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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11818 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-18 13:57:58 +00:00
parent d46d8a7d9d
commit 257f5b6c2d
1 changed files with 16 additions and 1 deletions
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17
src/MC/fix_gcmc.cpp
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@ -96,6 +96,17 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
options(narg-11,&arg[11]);
// only one GCMC fix may handle a molecule
if (molflag) {
for (int i = 0; i < modify->nfix; i++) {
if (modify->fix[i] == this) continue;
if (strcmp(modify->fix[i]->style,"gcmc") == 0) {
FixGCMC *f = (FixGCMC *) modify->fix[i];
if (f->molflag)
error->all(FLERR,"Only one fix gcmc with 'molecule yes' allowed");
}
}
}
// random number generator, same for all procs
random_equal = new RanPark(lmp,seed);
@ -303,7 +314,10 @@ void FixGCMC::init()
if (molflag) {
char **group_arg = new char*[3];
group_arg[0] = (char *) "rotation_gas_atoms";
// create unique group name for atoms to be rotated
int len = strlen(id) + 24;
group_arg[0] = new char[60];
sprintf(group_arg[0],"FixGCMC:rotation_gas_atoms:%s",id);
group_arg[1] = (char *) "molecule";
char digits[12];
sprintf(digits,"%d",ngcmc_type);
@ -314,6 +328,7 @@ void FixGCMC::init()
error->all(FLERR,"Could not find fix gcmc rotation group ID");
rotation_groupbit = group->bitmask[rotation_group];
rotation_inversegroupbit = rotation_groupbit ^ ~0;
delete [] group_arg[0];
delete [] group_arg;
}