atomicContactEnergy.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: atomicContactEnergy.h,v 1.15 2005/12/23 17:01:43 amoll Exp $
//

#ifndef BALL_ENERGY_ATOMICCONTACTENERGY_H
#define BALL_ENERGY_ATOMICCONTACTENERGY_H

#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif

namespace BALL 
{
  class AtomContainer;

  BALL_EXPORT double calculateACE
    (const AtomContainer& atom_container,
     const string& type_filename = "energy/ACE_types.dat", 
     const string& parameter_filename = "energy/ACE_parameters.dat");

} // namespace BALL

#endif