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add missing updates for symbolic constants in Atom class

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This commit is contained in:
Axel Kohlmeyer
2020-09-16 22:58:12 -04:00
parent 6e9a39cf22
commit 429cc0cacf
12 changed files with 51 additions and 50 deletions
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10
src/compute_pressure.cpp
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@ -189,10 +189,12 @@ void ComputePressure::init()
if (pairhybridflag && force->pair) nvirial++;
if (pairflag && force->pair) nvirial++;
if (bondflag && atom->molecular && force->bond) nvirial++;
if (angleflag && atom->molecular && force->angle) nvirial++;
if (dihedralflag && atom->molecular && force->dihedral) nvirial++;
if (improperflag && atom->molecular && force->improper) nvirial++;
if (atom->molecular != Atom::ATOMIC) {
if (bondflag && force->bond) nvirial++;
if (angleflag && force->angle) nvirial++;
if (dihedralflag && force->dihedral) nvirial++;
if (improperflag && force->improper) nvirial++;
}
if (fixflag)
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->thermo_virial) nvirial++;