BALL  1.4.1
analyticalSES.h
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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
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