From 752cd2b3af415ade1c86d53bf873883c202dff2c Mon Sep 17 00:00:00 2001 From: athomps Date: Mon, 18 May 2015 21:06:56 +0000 Subject: [PATCH] Switched some inside() checks to inside_nonperiodic() checks git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13481 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MC/fix_gcmc.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index ddafd33d84..5ad57b44e9 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -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;