quadraticImproperTorsion.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
 
// Molecular Mechanics Parameter: class describing the parameters required to
// describe a harmonic improper torsion (out-of-plane) potential
 
#ifndef BALL_MOLMEC_PARAMETER_QUADRATICIMPROPERTORSION_H
#define BALL_MOLMEC_PARAMETER_QUADRATICIMPROPERTORSION_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 QuadraticImproperTorsion 
    : public ParameterSection
  {
    public:
 
    enum 
    {
      UNKNOWN
    };
 
    struct BALL_EXPORT Values
    {
      float phase;
      float k;
 
      bool operator == (const Values& values) const 
      {
        return ((phase == values.phase) && (k == values.k));
      }
 
      bool operator != (const Values& values) const 
      {
        return !(operator == (values));
      }
 
    };
 
    struct Data
    {
      Atom*   atom1;
      Atom*   atom2;
      Atom*   atom3;
      Atom*   atom4;
 
      Values  values;
    };
 
    BALL_CREATE(QuadraticImproperTorsion)
 
    

    QuadraticImproperTorsion() ;

    QuadraticImproperTorsion(const QuadraticImproperTorsion& torsion)
      ;

    virtual ~QuadraticImproperTorsion() ;

    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, Atom::Type J, Atom::Type K, Atom::Type L) 
      const ;
    
    QuadraticImproperTorsion::Values getParameters(Atom::Type I, Atom::Type J,
        Atom::Type K, Atom::Type L) const ;
    
    bool assignParameters(QuadraticImproperTorsion::Values& parameters,
        Atom::Type I, Atom::Type J, Atom::Type K, Atom::Type L) const
      ;


    const QuadraticImproperTorsion& operator = 
      (const QuadraticImproperTorsion& torsion) ;



    bool operator == (const QuadraticImproperTorsion& torsion) const
      ;

 
    protected:
 
    Size                  number_of_atom_types_;
 
    vector<Values>        torsions_;
    
    HashMap<Size, Size>   torsion_hash_map_;
  };

} // namespace BALL
 
#endif // BALL_MOLMEC_PARAMETER_QUADRATICIMPROPERTORSION_H