charmmEEF1.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//

// Molecular Mechanics Parameter: class describing parameters needed 
// for the EEF1 solvation component in the CHARMM force field
 
#ifndef BALL_MOLMEC_PARAMETER_CHARMMEEF1_H
#define BALL_MOLMEC_PARAMETER_CHARMMEEF1_H

#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif

#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
# include <BALL/MOLMEC/PARAMETER/atomTypes.h>
#endif

namespace BALL 
{
  class BALL_EXPORT CharmmEEF1 
    : public ParameterSection
  {
    public:

    struct Values 
    {
      float V;
      float dG_ref;
      float dG_free;
      float r_min;
      float sig_w;
      float dH_ref;
      float Cp_ref;
    };

    struct Data
    {
      Atom*   atom;
      Values  values;
    };



    CharmmEEF1() ;

    CharmmEEF1(const CharmmEEF1& charmm_EEF1) ;

    virtual ~CharmmEEF1() ;

    virtual void clear() ;


    virtual bool extractSection(ForceFieldParameters& parameters, 
        const String& section_name) ;

    virtual bool extractSection(Parameters& parameters, 
        const String& section_name) ;

    bool hasParameters(Atom::Type I) const ;
    
    CharmmEEF1::Values getParameters(Atom::Type I) const ;
    
    bool assignParameters(CharmmEEF1::Values& parameters, Atom::Type I)
      const ;


    const CharmmEEF1& operator = (const CharmmEEF1& charmm_EEF1) ;



    bool operator == (const CharmmEEF1& charmm_EEF1) const ;


    protected:

    //_ ?????
    Size          number_of_atom_types_;

    //_ ?????
    float*        V_;
    
    //_ ?????
    float*        dG_ref_;
    
    //_ ?????
    float*        dG_free_;

    //_ ?????
    float*        dH_ref_;

    //_ ?????
    float*        Cp_ref_;

    //_ ?????
    float*        sig_w_;

    //_ ?????
    float*        R_min_;
    
    //_ ?????
    bool*         is_defined_;
  };
} // namespace BALL

#endif // BALL_MOLMEC_PARAMETER_CHARMMEEF1_H

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