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.