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, so OEAddColorAtoms 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.