BALL
1.4.1
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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