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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11907 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-05-02 21:49:36 +00:00
parent 19267785f5
commit 8bee4ef596
20 changed files with 69 additions and 125 deletions
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10
src/MC/fix_gcmc.cpp
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@ -278,7 +278,6 @@ void FixGCMC::init()
if (molflag == 0 && atom->molecule_flag) {
tagint *molecule = atom->molecule;
int *mask = atom->mask;
int flag = 0;
for (int i = 0; i < atom->nlocal; i++)
if (type[i] == ngcmc_type)
@ -326,8 +325,8 @@ void FixGCMC::init()
if (molflag) {
char **group_arg = new char*[3];
// create unique group name for atoms to be rotated
int len = strlen(id) + 24;
group_arg[0] = new char[60];
int len = strlen(id) + 30;
group_arg[0] = new char[len];
sprintf(group_arg[0],"FixGCMC:rotation_gas_atoms:%s",id);
group_arg[1] = (char *) "molecule";
char digits[12];
@ -778,10 +777,6 @@ void FixGCMC::attempt_molecule_insertion()
{
ninsertion_attempts += 1.0;
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
double com_coord[3];
if (regionflag) {
int region_attempt = 0;
@ -857,7 +852,6 @@ void FixGCMC::attempt_molecule_insertion()
double **x = atom->x;
double **v = atom->v;
imageint *image = atom->image;
tagint *molecule = atom->molecule;
tagint *tag = atom->tag;
for (int i = 0; i < natoms_per_molecule; i++) {
k += atom->avec->unpack_exchange(&model_atom_buf[k]);