OECalcShapeMultipoles

bool OECalcShapeMultipoles(const OEChem::OEMolBase& mol, float* smult,
                           unsigned int type = OEOverlapRepresentation::Atoms,
                           bool useHydrogens = false)

Calculate the shape (steric) multipoles of a molecule.

The molecule must have valid 3D coordinates assigned. Multipole coefficients are written to the caller-supplied array smult. The required array size depends on the type parameter: for OEOverlapRepresentation.Atoms the array must be large enough to hold one entry per atom.

mol

The molecule to calculate multipoles for.

smult

Output array that receives the computed multipole coefficients.

type

The overlap representation to use, chosen from the OEOverlapRepresentation namespace.

useHydrogens

If true, hydrogen atoms are included. The default is false.

Returns true on success.