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()
      throw(Exception::TooManyErrors);



    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