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forceFieldEvaluation.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
#ifndef BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
#define BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
#ifndef BALL_SCORING_FUNCTIONS_ENERGETICEVALUATION_H
# include <BALL/SCORING/FUNCTIONS/energeticEvaluation.h>
#endif
#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
# include <BALL/MOLMEC/COMMON/forceField.h>
#endif
namespace BALL
{
class BALL_EXPORT ForceFieldEvaluation
: public EnergeticEvaluation
{
public:
ForceFieldEvaluation()
throw();
ForceFieldEvaluation(ForceField& ff)
throw();
virtual ~ForceFieldEvaluation()
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();
virtual std::vector < ConformationSet::Conformation > operator () (ConformationSet& conformations);
protected:
ForceField* ff_;
Options options_;
bool delete_force_field_;
};
}
#endif // BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::ConformationSet
Definition conformationSet.h:33
BALL::Conformation
Definition conformation.h:25
BALL::EnergeticEvaluation::EnergeticEvaluation
EnergeticEvaluation()
BALL::ForceFieldEvaluation::getOptions
Options & getOptions()
BALL::ForceFieldEvaluation::setOptions
void setOptions(const Options &options)
BALL::ForceFieldEvaluation::ForceFieldEvaluation
ForceFieldEvaluation()
Default constructor.
BALL::ForceFieldEvaluation::options_
Options options_
Definition forceFieldEvaluation.h:69
BALL::ForceFieldEvaluation::setForceField
void setForceField(ForceField &ff)
BALL::ForceFieldEvaluation::ff_
ForceField * ff_
Definition forceFieldEvaluation.h:68
BALL::ForceFieldEvaluation::delete_force_field_
bool delete_force_field_
Definition forceFieldEvaluation.h:70
BALL::ForceFieldEvaluation::getForceField
ForceField & getForceField()
BALL::ForceField
Definition forceField.h:86
BALL::Options
Definition options.h:48
energeticEvaluation.h
forceField.h
BALL
Definition constants.h:13
std
STL namespace.