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amberEvaluation.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
// $Id: amberEvaluation.h,v 1.3.18.2 2007/06/17 07:02:21 oliver Exp $
//
// Author:
//
//
#ifndef BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
#define BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
#ifndef BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
# include <BALL/SCORING/FUNCTIONS/forceFieldEvaluation.h>
#endif
#ifndef BALL_MOLMEC_AMBER_AMBER_H
# include <BALL/MOLMEC/AMBER/amber.h>
#endif
namespace BALL
{
class BALL_EXPORT AmberEvaluation : public ForceFieldEvaluation
{
public:
// Default constructor.
AmberEvaluation()
throw();
AmberEvaluation(AmberFF& ff)
throw();
AmberEvaluation(AmberFF& ff, Options& option)
throw();
virtual ~AmberEvaluation()
throw();
void setForceField(ForceField& ff)
throw();
void setOptions(const Options& options)
throw();
ForceField& getForceField()
throw();
const ForceField& getForceField() const
throw();
Options& getOptions()
throw();
const Options& getOptions() const
throw();
};
}
#endif // BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
amber.h
BALL::AmberEvaluation::getForceField
ForceField & getForceField()
BALL::AmberEvaluation::setForceField
void setForceField(ForceField &ff)
BALL::AmberEvaluation::setOptions
void setOptions(const Options &options)
BALL::AmberEvaluation::getOptions
Options & getOptions()
BALL::AmberEvaluation::AmberEvaluation
AmberEvaluation()
BALL::AmberFF
Definition amber.h:33
BALL::ForceFieldEvaluation::ForceFieldEvaluation
ForceFieldEvaluation()
Default constructor.
BALL::ForceField
Definition forceField.h:86
BALL::Options
Definition options.h:48
forceFieldEvaluation.h
BALL
Definition constants.h:13