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charmmImproperTorsion.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// Molecular Mechanics: Charmm force field, bond stretch component
#ifndef BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_H
#define BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_MOLMEC_PARAMETER_QUADRATICIMPROPERTORSION_H
# include <BALL/MOLMEC/PARAMETER/quadraticImproperTorsion.h>
#endif
#ifndef BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
# include <BALL/MOLMEC/PARAMETER/residueTorsions.h>
#endif
#ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
# include <BALL/MOLMEC/COMMON/forceFieldComponent.h>
#endif
#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
# include <BALL/MOLMEC/COMMON/forceField.h>
#endif
namespace BALL
{
class BALL_EXPORT CharmmImproperTorsion
: public ForceFieldComponent
{
public:
#define CHARMM_IMPROPER_TORSIONS_ENABLED "enable IT"
BALL_CREATE(CharmmImproperTorsion)
CharmmImproperTorsion();
CharmmImproperTorsion(ForceField& force_field);
CharmmImproperTorsion(const CharmmImproperTorsion& charmm_stretch);
virtual ~CharmmImproperTorsion();
virtual bool setup();
virtual double updateEnergy();
virtual void updateForces();
private:
/*_ @name Private Attributes
*/
//_@{
/*_ array with the torsions
*/
vector<QuadraticImproperTorsion::Data> impropers_;
QuadraticImproperTorsion improper_parameters_;
ResidueTorsions improper_atoms_;
//_@}
};
} // namespace BALL
#endif // BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::CharmmImproperTorsion::setup
virtual bool setup()
BALL::CharmmImproperTorsion::CharmmImproperTorsion
CharmmImproperTorsion()
BALL::CharmmImproperTorsion::updateForces
virtual void updateForces()
BALL::CharmmImproperTorsion::updateEnergy
virtual double updateEnergy()
BALL::ForceFieldComponent::ForceField
friend class ForceField
Definition forceFieldComponent.h:37
BALL::ForceFieldComponent::ForceFieldComponent
ForceFieldComponent()
BALL::QuadraticImproperTorsion
Definition quadraticImproperTorsion.h:29
BALL::ResidueTorsions
Definition residueTorsions.h:34
common.h
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
forceFieldComponent.h
forceField.h
BALL
Definition constants.h:13
quadraticImproperTorsion.h
residueTorsions.h