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Searched defs:iAtomType (Results 1 – 5 of 5) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/MMFF/
H A DtestMMFFForceField.h15 unsigned int iAtomType; variable
24 unsigned int iAtomType; variable
34 unsigned int iAtomType; variable
44 unsigned int iAtomType; variable
54 unsigned int iAtomType; variable
H A DParams.cpp754 unsigned int iAtomType = boost::lexical_cast<unsigned int>(*token); in MMFFChgCollection() local
2123 unsigned int iAtomType = boost::lexical_cast<unsigned int>(*token); in MMFFAngleCollection() local
4539 unsigned int iAtomType = boost::lexical_cast<unsigned int>(*token); in MMFFStbnCollection() local
4953 unsigned int iAtomType = boost::lexical_cast<unsigned int>(*token); in MMFFOopCollection() local
5272 unsigned int iAtomType = boost::lexical_cast<unsigned int>(*token); in MMFFTorCollection() local
H A DParams.h271 const unsigned int bondType, const unsigned int iAtomType, in getMMFFChgParams()
678 const unsigned int bondType2, const unsigned int iAtomType, in getMMFFStbnParams()
935 const unsigned int iAtomType, const unsigned int jAtomType, in getMMFFTorParams()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ForceFieldHelpers/MMFF/
H A DBuilder.cpp68 unsigned int iAtomType = mmffMolProperties->getMMFFAtomType(idx1); in addBonds() local
279 unsigned int iAtomType = mmffMolProperties->getMMFFAtomType(idx[0]); in addAngles() local
401 unsigned int iAtomType = mmffMolProperties->getMMFFAtomType(idx[0]); in addStretchBend() local
707 unsigned int iAtomType = in addTorsions() local
831 unsigned int iAtomType = mmffMolProperties->getMMFFAtomType(i); in addVdW() local
917 const unsigned int iAtomType = mmffMolProperties->getMMFFAtomType(i); in addEle() local
H A DAtomTyper.cpp3663 unsigned int iAtomType = getMMFFAtomType(idx1); in getMMFFBondStretchParams() local
3875 const unsigned int iAtomType = getMMFFAtomType(idx1); in getMMFFVdWParams() local