BALL  1.4.1
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analyticalSES.h File Reference

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Namespaces

namespace  BALL

Functions

BALL_EXPORT float BALL::calculateSESAtomAreas (const AtomContainer &fragment, HashMap< const Atom *, float > &atom_areas, float probe_radius=1.5)
BALL_EXPORT float BALL::calculateSESArea (const AtomContainer &fragment, float probe_radius=1.5)
BALL_EXPORT float BALL::calculateSESVolume (const AtomContainer &fragment, float probe_radius=1.5)