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fixed problem with exclusion

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14693 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2016-02-29 22:10:07 +00:00
parent 855e8ec701
commit b2e792d6ac
1 changed files with 10 additions and 1 deletions
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11
src/MC/fix_gcmc.cpp
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@ -367,6 +367,11 @@ FixGCMC::~FixGCMC()
delete [] grouptypestrings[igroup]; delete [] grouptypestrings[igroup];
memory->sfree(grouptypestrings); memory->sfree(grouptypestrings);
} }
if (full_flag) {
int igroupall = group->find("all");
neighbor->exclusion_group_group_delete(exclusion_group,igroupall);
}
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -468,10 +473,14 @@ void FixGCMC::init()
error->all(FLERR,"Cannot use fix gcmc in a 2d simulation"); error->all(FLERR,"Cannot use fix gcmc in a 2d simulation");
// create a new group for interaction exclusions // create a new group for interaction exclusions
// used for attempted atom or molecule deletions
// skip if already exists from previous init()
if (full_flag) { if (full_flag && !exclusion_group_bit) {
char **group_arg = new char*[4]; char **group_arg = new char*[4];
// create unique group name for atoms to be excluded // create unique group name for atoms to be excluded
int len = strlen(id) + 30; int len = strlen(id) + 30;
group_arg[0] = new char[len]; group_arg[0] = new char[len];
sprintf(group_arg[0],"FixGCMC:gcmc_exclusion_group:%s",id); sprintf(group_arg[0],"FixGCMC:gcmc_exclusion_group:%s",id);