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

/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dforcefield.h559 OBBitVec _vdwpairs; //!< VDW pairs that should be calculated variable
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dforcefield.cpp2163 _vdwpairs.Clear(); in UpdatePairsSimple()
2168 _vdwpairs.Resize(numPairs); in UpdatePairsSimple()
2223 _vdwpairs.SetBitOn(pairIndex); in UpdatePairsSimple()
2225 _vdwpairs.SetBitOff(pairIndex); in UpdatePairsSimple()
2260 return _vdwpairs.CountBits(); in GetNumVDWPairs()
/dports/science/openbabel/openbabel-3.1.1/src/forcefields/
H A Dforcefieldghemical.cpp300 if (!_vdwpairs.BitIsSet(j)) in E_VDW()
H A Dforcefielduff.cpp475 if (!_vdwpairs.BitIsSet(j)) in E_VDW()
H A Dforcefieldgaff.cpp397 if (!_vdwpairs.BitIsSet(j)) in E_VDW()
H A Dforcefieldmmff94.cpp710 if (!_vdwpairs.BitIsSet(_vdwcalculations[i].pairIndex)) in E_VDW()
736 if (!_vdwpairs.BitIsSet(i)) in E_VDW()