Shape TK 1.6¶
New features¶
Added new functions to calculate steric volume (
OECalcVolume
) and steric multipoles (OECalcShapeMultipoles
).
Bug fixes¶
Fixed a bug where
OEAddColorAtoms
would not correctly add color atoms to a molecule that had the IntType field on atoms filled from a previous calculation. IntType is scratch space on atoms, soOEAddColorAtoms
now clears the IntType before adding color atoms to a molecule.Changed one of the cation definitions in ImplicitMillsDean force field from the too general (“n:1anaa1”) to the more specific (“n:1cncc1”).
Fixed a bug that caused
OEBOOrientation::AsIs
to not always start from the passed in positions.