OECalculateSurfaceCurvatureΒΆ

bool OECalculateSurfaceCurvature(OESurface &surf, const OEChem::OEMolBase &mol,
                                 float probeRadius=1.4f)

Will calculate the surface curvature at every vertex according to the definition given in the Specific Data section. The data can then be retrieved using the OESurface.GetCurvature or OESurface.GetCurvatureElement methods.

The molecule passed in as mol is used to construct a grid marking which regions of space are inaccessible to solvent molecules. Typically this is just the molecule used to construct the surface.