residueTorsions.h

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

// Molecular Mechanics Parameter: class describing the ResidueTorsions section of a parameter file
 
#ifndef BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
#define BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_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 ResidueTorsions 
    : public ParameterSection
  {
    public:


    struct BALL_EXPORT Data
    {
      String  residue_name;
      String  atom_name_A;
      String  atom_name_B;
      String  atom_name_C;
      String  atom_name_D;
      
      Data(const String& name, const String& A, const String& B, const String& C, const String& D)
        : residue_name(name),
          atom_name_A(A),
          atom_name_B(B),
          atom_name_C(C),
          atom_name_D(D)
      {
      }

      Data()
        : residue_name(""),
          atom_name_A(""),
          atom_name_B(""),
          atom_name_C(""),
          atom_name_D("")
      {
      }

      bool operator == (const Data& data) const;
      bool operator != (const Data& data) const;
    };



    ResidueTorsions();

    virtual ~ResidueTorsions() ;

    virtual void clear() ;



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

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

    Size getNumberOfResidueTorsions(const String& residue_name) const;

    bool assignTorsion(const String& name, Position i, Data& torsion) const;

    bool hasTorsion
      (const String& residue, const String& atom_A, const String& atom_B,
       const String& atom_C, const String& atom_D) const;


    protected:

    /*_ Contains arrays of ResidueTorsions.
        All torsions for a given residue name are collected in 
        a vector and accessed via the residue name through a StringHashMap.
    */
    StringHashMap<vector<Data> >  torsions_;

    /*_ Hash set of all torsion identifiers.
        This hash set contains all entries in the form of strings.
        It is used by \Ref{hasTorsion}.
    */
    HashSet<String>               all_torsions_;
  };
} // namespace BALL

#endif // BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H