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analyticalSES.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_STRUCTURE_ANALYTICALSES_H
#define BALL_STRUCTURE_ANALYTICALSES_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
namespace BALL
{
// forward declarations
class Atom;
class AtomContainer;
template <typename Key, typename Value>
class HashMap;
BALL_EXPORT float calculateSESAtomAreas
(const AtomContainer& fragment, HashMap<const Atom*,float>& atom_areas, float probe_radius = 1.5);
BALL_EXPORT float calculateSESArea
(const AtomContainer& fragment, float probe_radius = 1.5);
BALL_EXPORT float calculateSESVolume
(const AtomContainer& fragment, float probe_radius = 1.5);
} // namespace BALL
#endif // BALL_STRUCTURE_ANALYTICALSES_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Atom
Definition atom.h:90
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions).
Definition hashMap.h:74
common.h
BALL::calculateSESVolume
BALL_EXPORT float calculateSESVolume(const AtomContainer &fragment, float probe_radius=1.5)
BALL::calculateSESArea
BALL_EXPORT float calculateSESArea(const AtomContainer &fragment, float probe_radius=1.5)
BALL::calculateSESAtomAreas
BALL_EXPORT float calculateSESAtomAreas(const AtomContainer &fragment, HashMap< const Atom *, float > &atom_areas, float probe_radius=1.5)
BALL
Definition constants.h:13