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forceFieldComponent.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: forceFieldComponent.h,v 1.20.18.1 2007/03/25 21:23:49 oliver Exp $
//
// Molecular Mechanics: general force field component class
#ifndef BALL_MOLMEC_FORCEFIELDCOMPONENT_H
#define BALL_MOLMEC_FORCEFIELDCOMPONENT_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_DATATYPE_STRING_H
# include <BALL/DATATYPE/string.h>
#endif
#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif
#include <BALL/SCORING/COMMON/scoringComponent.h>
namespace BALL
{
class ForceField;
class BALL_EXPORT ForceFieldComponent : public ScoringComponent
{
friend class ForceField;
public:
public:
BALL_CREATE(ForceFieldComponent)
ForceFieldComponent();
ForceFieldComponent(ForceField& force_field);
ForceFieldComponent(const ForceFieldComponent& force_field_component);
virtual ~ForceFieldComponent();
virtual bool setup();
ForceField* getForceField() const;
void setForceField(ForceField& force_field);
void setName(const String& name);
String getName() const;
bool isEnabled() const { return enabled_;}
void setEnabled(bool state) { enabled_ = state;}
virtual double getEnergy() const;
virtual double updateEnergy();
virtual void updateForces();
virtual void update();
double updateScore();
protected:
/*_ @name Protected Attributes
*/
//_@{
/*_ The force field this component is registered in
*/
ForceField* force_field_;
/*_ The energy of the component
*/
double energy_;
private:
//_@}
/*_ @name Private Attributes
*/
//_@{
/*_ The force field component name
*/
String name_;
bool enabled_;
//_@}
};
} // namespace BALL
#endif // BALL_MOLMEC_FORCEFIELDCOMPONENT_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atom.h
BALL::ForceFieldComponent::force_field_
ForceField * force_field_
Definition forceFieldComponent.h:152
BALL::ForceFieldComponent::getName
String getName() const
BALL::ForceFieldComponent::isEnabled
bool isEnabled() const
Definition forceFieldComponent.h:100
BALL::ForceFieldComponent::energy_
double energy_
Definition forceFieldComponent.h:156
BALL::ForceFieldComponent::getForceField
ForceField * getForceField() const
BALL::ForceFieldComponent::getEnergy
virtual double getEnergy() const
BALL::ForceFieldComponent::ForceField
friend class ForceField
Definition forceFieldComponent.h:37
BALL::ForceFieldComponent::updateEnergy
virtual double updateEnergy()
BALL::ForceFieldComponent::setForceField
void setForceField(ForceField &force_field)
BALL::ForceFieldComponent::setName
void setName(const String &name)
BALL::ForceFieldComponent::ForceFieldComponent
ForceFieldComponent()
BALL::ForceFieldComponent::setup
virtual bool setup()
BALL::ForceFieldComponent::updateScore
double updateScore()
BALL::ForceFieldComponent::updateForces
virtual void updateForces()
BALL::ForceFieldComponent::update
virtual void update()
BALL::ForceFieldComponent::setEnabled
void setEnabled(bool state)
Definition forceFieldComponent.h:103
BALL::ForceField
Definition forceField.h:86
BALL::ScoringComponent::ScoringComponent
ScoringComponent()
BALL::String
Definition string.h:57
common.h
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
BALL
Definition constants.h:13
scoringComponent.h
string.h