BALL
1.4.1
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00001 // -*- Mode: C++; tab-width: 2; -*- 00002 // vi: set ts=2: 00003 // 00004 00005 #ifndef BALL_STRUCTURE_ANALYTICALSES_H 00006 #define BALL_STRUCTURE_ANALYTICALSES_H 00007 00008 #ifndef BALL_COMMON_H 00009 # include <BALL/common.h> 00010 #endif 00011 00012 namespace BALL 00013 { 00014 // forward declarations 00015 class Atom; 00016 class AtomContainer; 00017 template <typename Key, typename Value> 00018 class HashMap; 00019 00030 BALL_EXPORT float calculateSESAtomAreas 00031 (const AtomContainer& fragment, HashMap<const Atom*,float>& atom_areas, float probe_radius = 1.5); 00032 00042 BALL_EXPORT float calculateSESArea 00043 (const AtomContainer& fragment, float probe_radius = 1.5); 00044 00054 BALL_EXPORT float calculateSESVolume 00055 (const AtomContainer& fragment, float probe_radius = 1.5); 00056 } // namespace BALL 00057 00058 #endif // BALL_STRUCTURE_ANALYTICALSES_H