# | Line 1116 | Line 1116 | namespace OpenMD { | |
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1116 | ||
1117 | #else | |
1118 | ||
1119 | – | |
1120 | – | // cerr << "atoms = " << atom1 << " " << atom2 << "\n"; |
1121 | – | // cerr << "pos1 = " << snap_->atomData.position[atom1] << "\n"; |
1122 | – | // cerr << "pos2 = " << snap_->atomData.position[atom2] << "\n"; |
1123 | – | |
1119 | idat.atypes = make_pair( atypesLocal[atom1], atypesLocal[atom2]); | |
1125 | – | //idat.atypes = make_pair( ff_->getAtomType(idents[atom1]), |
1126 | – | // ff_->getAtomType(idents[atom2]) ); |
1120 | ||
1121 | if (storageLayout_ & DataStorage::dslAmat) { | |
1122 | idat.A1 = &(snap_->atomData.aMat[atom1]); | |
# | Line 1183 | Line 1176 | namespace OpenMD { | |
1176 | atomColData.force[atom2] -= *(idat.f1); | |
1177 | ||
1178 | if (storageLayout_ & DataStorage::dslFlucQForce) { | |
1179 | < | atomRowData.flucQFrc[atom1] += *(idat.dVdFQ1); |
1180 | < | atomColData.flucQFrc[atom2] += *(idat.dVdFQ2); |
1179 | > | atomRowData.flucQFrc[atom1] -= *(idat.dVdFQ1); |
1180 | > | atomColData.flucQFrc[atom2] -= *(idat.dVdFQ2); |
1181 | } | |
1182 | ||
1183 | if (storageLayout_ & DataStorage::dslElectricField) { | |
# | Line 1208 | Line 1201 | namespace OpenMD { | |
1201 | } | |
1202 | ||
1203 | if (storageLayout_ & DataStorage::dslFlucQForce) { | |
1204 | < | snap_->atomData.flucQFrc[atom1] += *(idat.dVdFQ1); |
1204 | > | snap_->atomData.flucQFrc[atom1] -= *(idat.dVdFQ1); |
1205 | snap_->atomData.flucQFrc[atom2] -= *(idat.dVdFQ2); | |
1206 | } | |
1207 |
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