PLP.h

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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Jan Fuhrmann, Marcel Schumann $
// ----------------------------------------------------

#ifndef BALL_SCORING_COMPONENTS_PLP_H
#define BALL_SCORING_COMPONENTS_PLP_H

#include <BALL/MOLMEC/COMMON/forceFieldComponent.h>
#include <BALL/MOLMEC/COMMON/forceField.h>
#include <BALL/MOLMEC/COMMON/support.h>
#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>


namespace BALL
{
  class BALL_EXPORT PLP : public ForceFieldComponent
  {
    public:
      struct NonBondedPairData
      {
        Size type;

        enum Type
        {
          steric = 0,
          hydrogen_bond = 1,
          // an atom pair of which both partners are taken from the same ligand molecule in order to evaluate the ligand nonbonded energy
          conformation = 2
        };

        /*
        NonBondedPairData();

        double eij;
        double rij;
        double rij_7;
        double vdw_energy; // for debugging
        // for electrostatics:
        bool   is_1_4;
        double qi;
        double qj;
        double es_energy;  // for debugging
        */
      };

      #define MMFF94_ES_ENABLED "enable ES"

      #define MMFF94_VDW_ENABLED "enable VDW"

      BALL_CREATE(PLP)

      
      PLP() throw();

      PLP(ForceField& force_field) throw();

      PLP(const PLP& MMFF94_non_bonded) throw();

      virtual ~PLP() throw();

      const PLP& operator = (const PLP& anb) throw();

      void setRotatableBonds(std::vector<Bond*>& bonds);

      static Size getAtomType(const Atom* atom);

      void update(const std::vector<std::pair<Atom*, Atom*> >& atom_vector);

      virtual void clear() throw();

      bool operator == (const PLP& anb) throw();

      bool setup(Options& options);

      virtual double updateEnergy() throw();

      virtual void updateForces() throw();

      virtual void update()
        throw(Exception::TooManyErrors);

      double getVDWEnergy() const;

      double getESEnergy() const;

    protected:
      //_ Value of the electrostatic energy
      double  es_energy_;

      //_ Value of the vdw energy
      double  vdw_energy_;

      static bool isNSp3(const Atom* at);
      static bool isSp3(const Atom* at);

    private:
      struct GhTorsion
      {
        Atom* at1;
        Atom* at2;
        Atom* at3;
        Atom* at4;
        Size type;
      };

      void e1(double& d, double& e, double& delta);
      void e2(double& d, double& e, double& delta);

      std::vector<GhTorsion> ghtorsions_;

      ForceField::PairVector atom_pair_vector_;

      std::vector<NonBondedPairData> non_bonded_data_;

      double cut_off_;
      double vdw_cut_on_, vdw_cut_off_;
      double es_cut_on_, es_cut_off_;
      MMFF94VDWParameters vdw_parameters_;

      // dielectric constant
      double dc_;
      // dielectric model exponent
      double n_;
      bool es_enabled_;
      bool vdw_enabled_;
      bool enable_es_switch_;
      bool enable_vdw_switch_;
      double  es_d_on2_, es_d_off2_,
      es_d_on_, es_d_off_,
      es_ac_, es_bc_,
      es_cc_, es_dc_, es_denom_, es_con_, es_cover3_, es_dover5_,
      es_eadd_, es_eaddr_, es_const_, es_constr_;

      std::vector<bool> dismiss_vector_;

      std::vector<double> rotgrad_;
  };
} //

#endif // BALL_SCORING_COMPONENTS_PLP_H