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stretchComponent.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_STRETCHCOMPONENT_H
#define BALL_MOLMEC_COMMON_STRETCHCOMPONENT_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_QUADRATICBONDSTRETCH_H
# include <BALL/MOLMEC/PARAMETER/quadraticBondStretch.h>
#endif
namespace BALL
{
class ForceField;
class BALL_EXPORT StretchComponent : public ForceFieldComponent
{
public:
BALL_CREATE(StretchComponent)
StretchComponent();
StretchComponent(ForceField& force_field);
virtual ~StretchComponent();
virtual double updateEnergy();
virtual void updateForces();
protected:
/*_ @name Private Attributes
*/
//_@{
/*_
*/
std::vector<QuadraticBondStretch::Data> stretch_;
/*_ The stretch parameters section
*/
QuadraticBondStretch stretch_parameters_;
//_@}
};
} // namespace BALL
#endif // BALL_MOLMEC_COMMON_STRETCHCOMPONENT_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::ForceFieldComponent::ForceField
friend class ForceField
Definition forceFieldComponent.h:37
BALL::ForceFieldComponent::ForceFieldComponent
ForceFieldComponent()
BALL::ForceField
Definition forceField.h:86
BALL::QuadraticBondStretch
Definition quadraticBondStretch.h:27
BALL::StretchComponent::stretch_parameters_
QuadraticBondStretch stretch_parameters_
Definition stretchComponent.h:79
BALL::StretchComponent::StretchComponent
StretchComponent()
BALL::StretchComponent::updateEnergy
virtual double updateEnergy()
BALL::StretchComponent::stretch_
std::vector< QuadraticBondStretch::Data > stretch_
Definition stretchComponent.h:75
BALL::StretchComponent::updateForces
virtual void updateForces()
common.h
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
forceFieldComponent.h
BALL
Definition constants.h:13
std
STL namespace.
quadraticBondStretch.h