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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12963 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-01-20 18:55:01 +00:00
parent d3b5ebeb23
commit 4e87fa9fd2
2 changed files with 14 additions and 6 deletions
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16
src/delete_atoms.cpp
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@ -301,7 +301,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
// double loop over owned atoms and their full neighbor list // double loop over owned atoms and their full neighbor list
// at end of loop, there are no more overlaps // at end of loop, there are no more overlaps
// only ever delete owned atom I, never J even if owned // only ever delete owned atom I in I loop iteration, never J even if owned
tagint *tag = atom->tag; tagint *tag = atom->tag;
int *mask = atom->mask; int *mask = atom->mask;
@ -340,10 +340,18 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
if (factor_lj == 0.0 && factor_coul == 0.0) continue; if (factor_lj == 0.0 && factor_coul == 0.0) continue;
// only consider deletion if I,J distance < cutoff // only consider deletion if I,J distance < cutoff
// compute rsq identically on both I,J loop iterations
// ignoring possibility that I,J tags are equal
delx = xtmp - x[j][0]; if (tag[i] < tag[j]) {
dely = ytmp - x[j][1]; delx = xtmp - x[j][0];
delz = ztmp - x[j][2]; dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
} else {
delx = x[j][0] - xtmp;
dely = x[j][1] - ytmp;
delz = x[j][2] - ztmp;
}
rsq = delx*delx + dely*dely + delz*delz; rsq = delx*delx + dely*dely + delz*delz;
if (rsq >= cutsq) continue; if (rsq >= cutsq) continue;

4
src/special.cpp
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@ -175,7 +175,7 @@ void Special::build()
memory->destroy(count); memory->destroy(count);
// ----------------------------------------------------- // -----------------------------------------------------
// done if special_bonds for 1-3, 1-4 are set to 1.0 // done if special_bond weights for 1-3, 1-4 are set to 1.0
// ----------------------------------------------------- // -----------------------------------------------------
if (force->special_lj[2] == 1.0 && force->special_coul[2] == 1.0 && if (force->special_lj[2] == 1.0 && force->special_coul[2] == 1.0 &&
@ -292,7 +292,7 @@ void Special::build()
memory->destroy(buf); memory->destroy(buf);
// done if special_bonds for 1-4 are set to 1.0 // done if special_bond weights for 1-4 are set to 1.0
if (force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) { if (force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
dedup(); dedup();