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Fixed molecule mass when gcmc offset applied

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13849 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-08-10 02:57:32 +00:00
parent 08e9e3c937
commit 4b03a29c04
1 changed files with 8 additions and 3 deletions
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11
src/MC/fix_gcmc.cpp
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@ -518,10 +518,15 @@ void FixGCMC::init()
// otherwise just get the gas mass
if (mode == MOLECULE) {
// apply gcmc offset to types in molecule template
for (int i = 0; i < onemols[imol]->natoms; i++)
onemols[imol]->type[i] += ngcmc_type;
onemols[imol]->compute_mass();
onemols[imol]->compute_com();
gas_mass = onemols[imol]->masstotal;
for (int i = 0; i < onemols[imol]->natoms; i++) {
onemols[imol]->x[i][0] -= onemols[imol]->com[0];
onemols[imol]->x[i][1] -= onemols[imol]->com[1];
@ -1219,7 +1224,7 @@ void FixGCMC::attempt_molecule_insertion()
for (int i = 0; i < natoms_per_molecule; i++) {
if (procflag[i]) {
atom->avec->create_atom(ngcmc_type+onemols[imol]->type[i],atom_coord[i]);
atom->avec->create_atom(onemols[imol]->type[i],atom_coord[i]);
int m = atom->nlocal - 1;
// add to groups
@ -1823,7 +1828,7 @@ void FixGCMC::attempt_molecule_insertion_full()
xtmp[1] >= sublo[1] && xtmp[1] < subhi[1] &&
xtmp[2] >= sublo[2] && xtmp[2] < subhi[2]) {
atom->avec->create_atom(ngcmc_type+onemols[imol]->type[i],xtmp);
atom->avec->create_atom(onemols[imol]->type[i],xtmp);
int m = atom->nlocal - 1;
// add to groups