bool OEMakeMolecularSurface(OESurface &surf, const OEChem::OEMolBase &mol, float resolution=0.5f, float probeRadius=1.4f, unsigned int polygonizeMethod = OEPolygonizeMethod::Default) bool OEMakeMolecularSurface(OESurface &surf, const float *coords, const float *radii, int natoms, float resolution=0.5f, float probeRadius=1.4f, unsigned int polygonizeMethod = OEPolygonizeMethod::Default)
Fill the surface surf with the molecular surface for the molecule
mol. See Molecules: Accessible vs Molecular section for a full description
of the molecular surface. The atomic radius of each atom in the
molecule should already be set before calling this function. The
suggested radii can be set with
resolution is the grid spacing to use during surface
construction. This is typically scaled with the size of the
molecule. For most molecules 0.5 is good.
The default probeRadius is 1.4 Å, the radius of water approximated as a sphere.
polygonizeMethod specifies the method to be used when generating
the triangles for the surface. Allowed values are from the
The overloaded version of the function takes a coordinate and radii
radii respectively, of length
to create the accessible surface.
This function will set the array of vertex normals and array of atom indices on the surface.