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replace some numeric constants in Atom and AtomVec classes with enumerators

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This commit is contained in:
Axel Kohlmeyer
2020-09-11 18:44:13 -04:00
parent cdd9d693ad
commit 9d0c3bc665
202 changed files with 539 additions and 530 deletions
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src/compute_improper_local.cpp
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@ -143,7 +143,7 @@ int ComputeImproperLocal::compute_impropers(int flag)
for (atom2 = 0; atom2 < nlocal; atom2++) {
if (!(mask[atom2] & groupbit)) continue;
if (molecular == 1) ni = num_improper[atom2];
if (molecular == Atom::MOLECULAR) ni = num_improper[atom2];
else {
if (molindex[atom2] < 0) continue;
imol = molindex[atom2];
@ -152,7 +152,7 @@ int ComputeImproperLocal::compute_impropers(int flag)
}
for (i = 0; i < ni; i++) {
if (molecular == 1) {
if (molecular == Atom::MOLECULAR) {
if (tag[atom2] != improper_atom2[atom2][i]) continue;
atom1 = atom->map(improper_atom1[atom2][i]);
atom3 = atom->map(improper_atom3[atom2][i]);