BALL 1.5.0
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atomicContactEnergy.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: atomicContactEnergy.h,v 1.15 2005/12/23 17:01:43 amoll Exp $
5//
6
7#ifndef BALL_ENERGY_ATOMICCONTACTENERGY_H
8#define BALL_ENERGY_ATOMICCONTACTENERGY_H
9
10#ifndef BALL_COMMON_H
11# include <BALL/common.h>
12#endif
13
14namespace BALL
15{
16 class AtomContainer;
17
33 (const AtomContainer& atom_container,
34 const string& type_filename = "energy/ACE_types.dat",
35 const string& parameter_filename = "energy/ACE_parameters.dat");
36
37} // namespace BALL
38
39#endif
BALL_EXPORT double calculateACE(const AtomContainer &atom_container, const string &type_filename="energy/ACE_types.dat", const string &parameter_filename="energy/ACE_parameters.dat")
#define BALL_EXPORT