BALL  1.4.1
atomicContactEnergy.h
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00001 // -*- Mode: C++; tab-width: 2; -*-
00002 // vi: set ts=2:
00003 //
00004 // $Id: atomicContactEnergy.h,v 1.15 2005/12/23 17:01:43 amoll Exp $
00005 //
00006 
00007 #ifndef BALL_ENERGY_ATOMICCONTACTENERGY_H
00008 #define BALL_ENERGY_ATOMICCONTACTENERGY_H
00009 
00010 #ifndef BALL_COMMON_H
00011 # include <BALL/common.h>
00012 #endif
00013 
00014 namespace BALL 
00015 {
00016   class AtomContainer;
00017 
00032   BALL_EXPORT double calculateACE
00033     (const AtomContainer& atom_container,
00034      const string& type_filename = "energy/ACE_types.dat", 
00035      const string& parameter_filename = "energy/ACE_parameters.dat");
00036 
00037 } // namespace BALL
00038 
00039 #endif
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