charmmStretch.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: charmmStretch.h,v 1.18.18.1 2007/03/25 21:23:49 oliver Exp $ 
//

// Molecular Mechanics: Charmm force field, bond stretch component

#ifndef BALL_MOLMEC_CHARMM_CHARMMSTRETCH_H
#define BALL_MOLMEC_CHARMM_CHARMMSTRETCH_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_COMMON_FORCEFIELD_H
# include <BALL/MOLMEC/COMMON/forceField.h>
#endif

#ifndef BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
# include <BALL/MOLMEC/PARAMETER/quadraticBondStretch.h>
#endif

namespace BALL 
{
  class BALL_EXPORT CharmmStretch 
    : public ForceFieldComponent
  {
    public:

    #define CHARMM_STRETCHES_ENABLED "enable Stretches"


    BALL_CREATE(CharmmStretch)

    
    CharmmStretch();

    CharmmStretch(ForceField& force_field);

    CharmmStretch(const CharmmStretch& charmm_stretch);

    virtual ~CharmmStretch();



    virtual bool setup()
      throw(Exception::TooManyErrors);



    virtual double updateEnergy();

    virtual void updateForces();


    private:

    /*_ @name Private Attributes  
    */
    //_@{

    /*_
    */
    QuadraticBondStretch::Data* stretch_;

    /*_ The number of stretches in the system 
    */
    Size                        number_of_stretches_;

    /*_ The stretch parameters section
    */
    QuadraticBondStretch        stretch_parameters_;

    //_@}
    
  };
} // namespace BALL

#endif // BALL_MOLMEC_CHARMM_CHARMMSTRETCH_H