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Searched refs:_interGroup (Results 1 – 6 of 6) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/src/forcefields/
H A Dforcefieldghemical.cpp700 for (unsigned int i=0; i < _interGroup.size(); ++i) { in SetupCalculations()
701 if (_interGroup[i].BitIsSet(a->GetIdx()) && _interGroup[i].BitIsSet(b->GetIdx())) in SetupCalculations()
803 for (unsigned int i=0; i < _interGroup.size(); ++i) { in SetupCalculations()
804 if (_interGroup[i].BitIsSet(a->GetIdx()) && _interGroup[i].BitIsSet(b->GetIdx())) in SetupCalculations()
H A Dforcefielduff.cpp1490 for (unsigned int i=0; i < _interGroup.size(); ++i) { in SetupCalculations()
1491 if (_interGroup[i].BitIsSet(a->GetIdx()) && _interGroup[i].BitIsSet(b->GetIdx())) in SetupCalculations()
1554 for (unsigned int i=0; i < _interGroup.size(); ++i) { in SetupElectrostatics()
1555 if (_interGroup[i].BitIsSet(a->GetIdx()) && _interGroup[i].BitIsSet(b->GetIdx())) in SetupElectrostatics()
H A Dforcefieldgaff.cpp926 for (unsigned int i=0; i < _interGroup.size(); ++i) { in SetupCalculations()
927 if (_interGroup[i].BitIsSet(a->GetIdx()) && _interGroup[i].BitIsSet(b->GetIdx())) in SetupCalculations()
1028 for (unsigned int i=0; i < _interGroup.size(); ++i) { in SetupCalculations()
1029 if (_interGroup[i].BitIsSet(a->GetIdx()) && _interGroup[i].BitIsSet(b->GetIdx())) in SetupCalculations()
H A Dforcefieldmmff94.cpp3503 for (unsigned int i=0; i < _interGroup.size(); ++i) { in SetupCalculations()
3504 if (_interGroup[i].BitIsSet(a->GetIdx()) && _interGroup[i].BitIsSet(b->GetIdx())) { in SetupCalculations()
3636 for (unsigned int i=0; i < _interGroup.size(); ++i) { in SetupCalculations()
3637 if (_interGroup[i].BitIsSet(a->GetIdx()) && _interGroup[i].BitIsSet(b->GetIdx())) { in SetupCalculations()
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dforcefield.cpp2186 for (size_t i=0; i < _interGroup.size(); ++i) { in UpdatePairsSimple()
2187 if (_interGroup[i].BitIsSet(a->GetIdx()) && in UpdatePairsSimple()
2188 _interGroup[i].BitIsSet(b->GetIdx())) { in UpdatePairsSimple()
2277 _interGroup.push_back(group); in AddInterGroup()
2291 _interGroup.clear(); in ClearGroups()
2300 if (!_interGroup.empty()) in HasGroups()
/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dforcefield.h564 …std::vector<OBBitVec> _interGroup; //!< groups for which intra-molecular interactions should be ca… variable