MMFF94Torsion.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: MMFF94Torsion.h,v 1.1.8.1 2007/03/25 21:25:19 oliver Exp $
//

#ifndef BALL_MOLMEC_MMFF94_MMFF94TORSION_H
#define BALL_MOLMEC_MMFF94_MMFF94TORSION_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 MMFF94Torsion 
    : public ForceFieldComponent
  {
    public:

    struct BALL_EXPORT Torsion
    {
      Torsion();

      Index type;
      Atom* atom1;
      Atom* atom2;
      Atom* atom3;
      Atom* atom4;
      double v1, v2, v3;
      // for debugging:
      double energy; 
      double angle;
      bool heuristic;
    };


    #define MMFF94_TORSIONS_ENABLED "enable Torsions"



    BALL_CREATE(MMFF94Torsion)

    
    MMFF94Torsion();

    MMFF94Torsion(ForceField& force_field);

    MMFF94Torsion(const MMFF94Torsion& MMFF94_stretch);

    virtual ~MMFF94Torsion();



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



    virtual double updateEnergy();

    virtual void updateForces();

    Position getTorsionType(const vector<Atom*>& atoms) const;
    
    const vector<Torsion>& getTorsions() const { return torsions_;}


    protected:

    // Add a double precision TVector3 to a single precision Vector3
    inline void AddDV3_(Vector3& f3, const TVector3<double> d3);

    double getU_(Position e);
    double getV_(Position e);
    bool calculateHeuristic_(const Atom& aj, const Atom& ak, double& v1, double& v2, double& v3);

    vector<Torsion> torsions_;
    MMFF94TorsionParameters parameters_;
  };
} // namespace BALL 

#endif // BALL_MOLMEC_MMFF94_MMFF94TORSION_H