MMFF94NonBonded.h

Go to the documentation of this file.

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: MMFF94NonBonded.h,v 1.1.8.4 2007/05/16 20:34:22 amoll Exp $
//

#ifndef BALL_MOLMEC_MMFF94_NONBONDED_H
#define BALL_MOLMEC_MMFF94_NONBONDED_H

#ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
# include <BALL/MOLMEC/COMMON/forceFieldComponent.h>
#endif

#ifndef BALL_MOLMEC_COMMON_SUPPORT_H
# include <BALL/MOLMEC/COMMON/support.h>
#endif

#ifndef BALL_MOLMEC_MMFF94_MMFF94PARAMETERS_H
# include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
#endif

#ifndef BALL_MOLMEC_MMFF94_PROCESSORS_H
# include <BALL/MOLMEC/MMFF94/MMFF94Processors.h>
#endif

namespace BALL 
{
  class BALL_EXPORT MMFF94NonBonded 
    : public ForceFieldComponent
  {
    public:

    struct NonBondedPairData
    {
      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(MMFF94NonBonded)

    
    MMFF94NonBonded()
      ;

    MMFF94NonBonded(ForceField& force_field)
      ;

    MMFF94NonBonded(const MMFF94NonBonded& MMFF94_non_bonded)
      ;

    virtual ~MMFF94NonBonded()
      ;
    
    const MMFF94NonBonded& operator = (const MMFF94NonBonded& anb)
      ;

    virtual void clear()
      ;

    bool operator == (const MMFF94NonBonded& anb)
      ;

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

    virtual double updateEnergy()
      ;

    virtual void updateForces()
      ;

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

    virtual MolmecSupport::PairListAlgorithmType
      determineMethodOfAtomPairGeneration()
      ;

    const ForceField::PairVector& getAtomPairs() const { return atom_pair_vector_;}

    const vector<NonBondedPairData>& getNonBondedData() const { return non_bonded_data_;}

    double getVDWEnergy() const;

    double getESEnergy() const;

    protected:

    //_ Value of the electrostatic energy
    double  es_energy_;

    //_ Value of the vdw energy
    double  vdw_energy_;

    private:

    /*_ The most efficient algorithm to calculate the non-bonded atom pairs.
        {\tt BRUTE\_FORCE}: brute force: all against all\\
        {\tt HASH\_GRID}: box grid
    */
    ForceField::PairVector                atom_pair_vector_;
    vector<NonBondedPairData>             non_bonded_data_;
    MolmecSupport::PairListAlgorithmType  algorithm_type_;
    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_;
  };
} // namespace BALL

#endif // BALL_MOLMEC_MMFF94_MMFF94VDW_H

---