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Switched some inside() checks to inside_nonperiodic() checks

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13481 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-05-18 21:06:56 +00:00
committed by Pierre de Buyl
parent 09c924b2db
commit 752cd2b3af
1 changed files with 5 additions and 5 deletions
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10
src/MC/fix_gcmc.cpp
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@ -718,7 +718,7 @@ void FixGCMC::attempt_atomic_translation()
coord[2] = x[i][2] + displace*rz;
}
}
if (!domain->inside(coord))
if (!domain->inside_nonperiodic(coord))
error->one(FLERR,"Fix gcmc put atom outside box");
double energy_after = energy(i,ngcmc_type,-1,coord);
@ -807,7 +807,7 @@ void FixGCMC::attempt_atomic_insertion()
coord[2] = zlo + random_equal->uniform() * (zhi-zlo);
}
if (!domain->inside(coord))
if (!domain->inside_nonperiodic(coord))
error->one(FLERR,"Fix gcmc put atom outside box");
int proc_flag = 0;
@ -924,7 +924,7 @@ void FixGCMC::attempt_molecule_translation()
coord[0] = x[i][0] + com_displace[0];
coord[1] = x[i][1] + com_displace[1];
coord[2] = x[i][2] + com_displace[2];
if (!domain->inside(coord))
if (!domain->inside_nonperiodic(coord))
error->one(FLERR,"Fix gcmc put atom outside box");
energy_after += energy(i,atom->type[i],translation_molecule,coord);
}
@ -1009,7 +1009,7 @@ void FixGCMC::attempt_molecule_rotation()
xtmp[1] = atom_coord[n][1];
xtmp[2] = atom_coord[n][2];
domain->remap(xtmp);
if (!domain->inside(xtmp))
if (!domain->inside_nonperiodic(xtmp))
error->one(FLERR,"Fix gcmc put atom outside box");
energy_after += energy(i,atom->type[i],rotation_molecule,xtmp);
n++;
@ -1130,7 +1130,7 @@ void FixGCMC::attempt_molecule_insertion()
xtmp[1] = atom_coord[i][1];
xtmp[2] = atom_coord[i][2];
domain->remap(xtmp);
if (!domain->inside(xtmp))
if (!domain->inside_nonperiodic(xtmp))
error->one(FLERR,"Fix gcmc put atom outside box");
procflag[i] = false;