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compare region extent with box bounds for triclinic

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This commit is contained in:
Axel Kohlmeyer
2023-01-30 12:17:55 -05:00
parent 275ef9da17
commit 50afb292b0
1 changed files with 12 additions and 4 deletions
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16
src/MC/fix_gcmc.cpp
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@ -138,10 +138,18 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
region_zlo = region->extent_zlo;
region_zhi = region->extent_zhi;
if (region_xlo < domain->boxlo[0] || region_xhi > domain->boxhi[0] ||
region_ylo < domain->boxlo[1] || region_yhi > domain->boxhi[1] ||
region_zlo < domain->boxlo[2] || region_zhi > domain->boxhi[2])
error->all(FLERR,"Fix gcmc region extends outside simulation box");
if (triclinic) {
if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
(region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
(region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
error->all(FLERR,"Fix gcmc region extends outside simulation box");
} else {
if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
(region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
(region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
error->all(FLERR,"Fix gcmc region extends outside simulation box");
}
// estimate region volume using MC trials