MMFF94StretchBend.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: MMFF94StretchBend.h,v 1.1.8.1 2007/03/25 21:25:18 oliver Exp $
//
 
#ifndef BALL_MOLMEC_MMFF94_MMFF94STRETCHBEND_H
#define BALL_MOLMEC_MMFF94_MMFF94STRETCHBEND_H
 
#ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
# include <BALL/MOLMEC/COMMON/forceFieldComponent.h>
#endif
 
#ifndef BALL_MOLMEC_MMFF94_MMFF94PARAMETERS_H
# include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
#endif
 
namespace BALL 
{
  class MMFF94;

  class BALL_EXPORT MMFF94StretchBend 
    : public ForceFieldComponent
  {
    public:
 
    struct BALL_EXPORT StretchBend
    {
      double kba_ijk;
      double kba_kji;
      double energy; // debug
      Index sbtijk; 
      Index stretch_i_j, stretch_j_k;
      Index bend_index;
    };

    struct BALL_EXPORT Bend
    {
      Bend();
 
      double theta0;
      double delta_theta;
      double theta;
      double ka;
      Atom* atom1;
      Atom* atom2;
      Atom* atom3;
      bool is_linear;
      Position ATIJK;
      double energy;  // debug
      bool emperical; // debug
      TVector3<double> n1, n2;
    };
    
    struct BALL_EXPORT Stretch
    {
      Stretch()
        : atom1(NULL),
          atom2(NULL),
          kb(0.0),
          r0(0.0),
          delta_r(0.0),
          sbmb(false),
          emperical(false)
      {
      }
 
      Atom* atom1;
      Atom* atom2;
      double kb;
      double r0;
      double delta_r;
      bool  sbmb; 
      bool  emperical;
      Vector3 n;
    };

    #define MMFF94_BENDS_ENABLED "enable Bends"
    
    #define MMFF94_STRETCHES_ENABLED "enable Stretches"

    #define MMFF94_STRETCHBENDS_ENABLED "enable StrechBends"
 
    BALL_CREATE(MMFF94StretchBend)
 
    
    MMFF94StretchBend();

    MMFF94StretchBend(ForceField& force_field);

    MMFF94StretchBend(const MMFF94StretchBend& to_copy);

    virtual ~MMFF94StretchBend();

    virtual bool setup();

    virtual double updateEnergy();

    virtual double updateBendEnergy();
    
    virtual double updateStretchEnergy();

    virtual double updateStretchBendEnergy();

    double getStretchEnergy() const;

    double getBendEnergy() const;

    double getStretchBendEnergy() const;

    virtual void updateForces();

    virtual void updateBendForces();

    virtual void updateStretchForces();

    virtual void updateStretchBendForces();

    const vector<Bend>& getBends() const { return bends_;}
    
    const vector<Stretch>& getStretches() const { return stretches_;}

    const vector<StretchBend>& getStretchBends() const { return stretch_bends_;}
    
    Index calculateSBTIJK(Position angle_type, 
                          bool bond_type1,
                          bool bond_type2);
    
    Position getBendType(const Bond& bond1, const Bond& bond2,
                         Atom& atom1, Atom& atom2, Atom& atom3) const;
    
    double calculateBendEmpiricalReferenceAngle(Atom& atom1, Atom& atom2, Atom& atom3) const;
    
    double calculateBendEmpiricalForceConstant(Atom& atom1, Atom& atom2, Atom& atom3, double angle_0) const;

    double calculateStretchR0(const Bond& bond);

    double calculateStretchConstant(const Bond& bond, double r0);
 
    private:
 
    inline void AddDV3_(Vector3& f3, const TVector3<double> d3);
    void calculateDeltas_();
    bool setupBends_();
    bool setupStretches_();
    bool setupStretchBends_();
    
    void errorOccurred_(const String& string,
                       const Atom& a1, const Atom& a2, const Atom& a3);
 
    vector<Bend> bends_;
    vector<Stretch> stretches_;
    vector<StretchBend> stretch_bends_;
 
    const MMFF94StretchParameters* stretch_parameters_;
    MMFF94BendParameters bend_parameters_;
    MMFF94StretchBendParameters sb_parameters_;
 
    static double bend_z_[];
    static double bend_c_[];
    static String bend_elements_[];
 
    double stretch_energy_;
    double bend_energy_;
    double stretch_bend_energy_;
 
    MMFF94* mmff94_;
    bool stretch_enabled_, bend_enabled_, stretchbend_enabled_;
  };
} // namespace BALL
 
#endif // BALL_MOLMEC_MMFF94_MMFF94STRETCHBEND_H