bendComponent.h

Go to the documentation of this file.

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// Molecular Mechanics: Amber force field, bond stretch component
 
#ifndef BALL_MOLMEC_COMMON_BENDCOMPONENT_H
#define BALL_MOLMEC_COMMON_BENDCOMPONENT_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
 
namespace BALL
{
  class ForceField;
  class BALL_EXPORT BendComponent : public ForceFieldComponent
  {
    public:
      BALL_CREATE(BendComponent)
 
      

      BendComponent();

      BendComponent(ForceField& force_field);

      virtual ~BendComponent();



      virtual double updateEnergy();

      virtual void updateForces();

 
    protected:
 
      /*_ @name Private Attributes  
      */
      //_@{
 
      /*_ pointer to the array of bends
      */
      vector<QuadraticAngleBend::Data> bend_;
 
      QuadraticAngleBend bend_parameters_;
 
      //_@}
  };
} // namespace BALL
 
#endif //BALL_MOLMEC_COMMON_BENDCOMPONENT_H