analyticalSES.h

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00001 // -*- Mode: C++; tab-width: 2; -*-
00002 // vi: set ts=2:
00003 //
00004 // $Id: analyticalSES.h,v 1.17 2005/12/23 17:02:02 amoll Exp $
00005 //
00006 
00007 #ifndef BALL_STRUCTURE_ANALYTICALSES_H
00008 #define BALL_STRUCTURE_ANALYTICALSES_H
00009 
00010 #ifndef BALL_COMMON_H
00011 # include <BALL/common.h>
00012 #endif
00013 
00014 namespace BALL 
00015 {
00016   // forward declarations
00017   class Atom;
00018   class AtomContainer;
00019   template <typename Key, typename Value>
00020   class HashMap;
00021   
00032   BALL_EXPORT float calculateSESAtomAreas
00033     (const AtomContainer& fragment, HashMap<const Atom*,float>& atom_areas, float probe_radius = 1.5);
00034   
00044   BALL_EXPORT float calculateSESArea
00045     (const AtomContainer& fragment, float probe_radius = 1.5);
00046   
00056   BALL_EXPORT float calculateSESVolume
00057     (const AtomContainer& fragment, float probe_radius = 1.5);
00058 } // namespace BALL
00059 
00060 #endif // BALL_STRUCTURE_ANALYTICALSES_H