bool OESplitSurfaceByAtoms(OESurface &newsurf, const OESurface &surf, const OEChem::OEMolBase &mol, double maxDist = 4.0) bool OESplitSurfaceByAtoms(OESurface &surf, const OEChem::OEMolBase &mol, double maxDist = 4.0)
Given an OESurface (
surf) and the molecule it was constructed
mol), this function will create a new version of the surface
with triangles cleanly partitioned by atom boundaries. The vertices,
triangles, and atom associations in the surface are all adjusted from the
original surface to create the partitioning. With the first form of this
function, the split surface will be returned in the
object. With the second form, the input surface is modified in-place.
maxDist parameter specifies an upper limit for the expected
distance from any vertex in the surface to its assigned atom. The
default value is adequate for normal molecular and solvent-accessible
surfaces. Using too small of a value will result in decreased performance.