MMFF94OutOfPlaneBend.h

Go to the documentation of this file.

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: MMFF94OutOfPlaneBend.h,v 1.1.8.1 2007/03/25 21:25:17 oliver Exp $
//

#ifndef BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H
#define BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H

#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_MMFF94_MMFF94PARAMETERS_H
# include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
#endif

namespace BALL 
{
  class BALL_EXPORT MMFF94OutOfPlaneBend 
    : public ForceFieldComponent
  {
    public:

    struct BALL_EXPORT OutOfPlaneBend
    {
      Atom *i, *j, *k, *l;
      double k_oop;
      // debug
      double energy;  
    };

    #define MMFF94_OUTOFPLANE_ENABLED "enable OutOfPlane"

    BALL_CREATE(MMFF94OutOfPlaneBend)

    
    MMFF94OutOfPlaneBend();

    MMFF94OutOfPlaneBend(ForceField& force_field);

    MMFF94OutOfPlaneBend(const MMFF94OutOfPlaneBend& to_copy);

    virtual ~MMFF94OutOfPlaneBend();

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

    virtual double updateEnergy();

    virtual void updateForces();

    const vector<OutOfPlaneBend>& getOutOfPlaneBends() const { return bends_;}
    
    // Add a double precision TVector3 to a single precision Vector3
    inline void AddDV3_(Vector3& f3, const TVector3<double> d3);

    private:
    vector<OutOfPlaneBend> bends_;
    MMFF94PlaneParameters parameters_;
  };

} // namespace BALL

#endif // BALL_MOLMEC_MMFF94_MMFF94OUTOFPLANEBEND_H

---