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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
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
common.h
BALL::calculateACE
BALL_EXPORT double calculateACE(const AtomContainer &atom_container, const string &type_filename="energy/ACE_types.dat", const string &parameter_filename="energy/ACE_parameters.dat")
BALL
Definition constants.h:13