5#ifndef BALL_STRUCTURE_ANALYTICALSES_H
6#define BALL_STRUCTURE_ANALYTICALSES_H
17 template <
typename Key,
typename Value>
BALL_EXPORT float calculateSESVolume(const AtomContainer &fragment, float probe_radius=1.5)
BALL_EXPORT float calculateSESArea(const AtomContainer &fragment, float probe_radius=1.5)
BALL_EXPORT float calculateSESAtomAreas(const AtomContainer &fragment, HashMap< const Atom *, float > &atom_areas, float probe_radius=1.5)
HashMap class based on the STL map (containing serveral convenience functions)