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Searched refs:angleBendInstance (Results 1 – 2 of 2) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/MMFF/
H A DtestMMFFForceField.cpp193 if (angleBendInstance->iAtomType > angleBendInstance->kAtomType) { in fixAngleBendInstance()
195 temp = angleBendInstance->iAtomType; in fixAngleBendInstance()
196 angleBendInstance->iAtomType = angleBendInstance->kAtomType; in fixAngleBendInstance()
197 angleBendInstance->kAtomType = temp; in fixAngleBendInstance()
695 angleBendInstance->idx = n; in mmffValidationSuite()
697 angleBendInstance->iAtomType >> in mmffValidationSuite()
698 angleBendInstance->jAtomType >> in mmffValidationSuite()
699 angleBendInstance->kAtomType >> angleBendInstance->ffType >> in mmffValidationSuite()
741 angleBendInstance->idx = n; in mmffValidationSuite()
743 angleBendInstance->iAtomType >> in mmffValidationSuite()
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H A DtestMMFFForceField.h73 void fixAngleBendInstance(AngleBendInstance *angleBendInstance);