charmmBend.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: charmmBend.h,v 1.17.18.1 2007/03/25 21:23:48 oliver Exp $
//

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

#ifndef BALL_MOLMEC_CHARMM_CHARMMBEND_H
#define BALL_MOLMEC_CHARMM_CHARMMBEND_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

#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
# include <BALL/MOLMEC/COMMON/forceField.h>
#endif

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

    BALL_CREATE(CharmmBend)

    
    #define CHARMM_BENDS_ENABLED "enable Bends"


    CharmmBend();

    CharmmBend(ForceField& force_field);

    CharmmBend(const CharmmBend& charmm_stretch);

    virtual ~CharmmBend();



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



    virtual double updateEnergy();

    virtual void updateForces();


    private:

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

    /*_ pointer to the array of bends
    */  
    vector<QuadraticAngleBend::Data>  bend_;

    QuadraticAngleBend                bend_parameters_;

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

#endif // BALL_MOLMEC_CHARMM_CHARMMBEND_H