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bendComponent.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// Molecular Mechanics: Amber force field, bond stretch component
#ifndef BALL_MOLMEC_COMMON_BENDCOMPONENT_H
#define BALL_MOLMEC_COMMON_BENDCOMPONENT_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
# include <BALL/MOLMEC/COMMON/forceFieldComponent.h>
#endif
#ifndef BALL_MOLMEC_PARAMETER_QUADRATICANGLEBEND_H
# include <BALL/MOLMEC/PARAMETER/quadraticAngleBend.h>
#endif
namespace BALL
{
class ForceField;
class BALL_EXPORT BendComponent : public ForceFieldComponent
{
public:
BALL_CREATE(BendComponent)
BendComponent();
BendComponent(ForceField& force_field);
virtual ~BendComponent();
virtual double updateEnergy();
virtual void updateForces();
protected:
/*_ @name Private Attributes
*/
//_@{
/*_ pointer to the array of bends
*/
vector<QuadraticAngleBend::Data> bend_;
QuadraticAngleBend bend_parameters_;
//_@}
};
} // namespace BALL
#endif //BALL_MOLMEC_COMMON_BENDCOMPONENT_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::BendComponent::BendComponent
BendComponent()
BALL::BendComponent::updateEnergy
virtual double updateEnergy()
BALL::BendComponent::bend_
vector< QuadraticAngleBend::Data > bend_
Definition bendComponent.h:78
BALL::BendComponent::bend_parameters_
QuadraticAngleBend bend_parameters_
Definition bendComponent.h:80
BALL::BendComponent::updateForces
virtual void updateForces()
BALL::ForceFieldComponent::ForceField
friend class ForceField
Definition forceFieldComponent.h:37
BALL::ForceFieldComponent::ForceFieldComponent
ForceFieldComponent()
BALL::ForceField
Definition forceField.h:86
BALL::QuadraticAngleBend
Definition quadraticAngleBend.h:30
common.h
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
forceFieldComponent.h
BALL
Definition constants.h:13
quadraticAngleBend.h