amberBend.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: amberBend.h,v 1.20.18.1 2007/03/25 21:23:46 oliver Exp $
//

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

#ifndef BALL_MOLMEC_AMBER_AMBERBEND_H
#define BALL_MOLMEC_AMBER_AMBERBEND_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 AmberBend 
    : public ForceFieldComponent
  {
    public:

    BALL_CREATE(AmberBend)

    
    #define AMBER_BEND_ENABLED "enable Bends"


    AmberBend();

    AmberBend(ForceField& force_field);

    AmberBend(const AmberBend& amber_stretch);

    virtual ~AmberBend();



    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_AMBER_AMBERBEND_H