analyticalSES.h

Go to the documentation of this file.

// -*- 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