rotamerLibrary.h

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

#ifndef BALL_STRUCTURE_ROTAMERLIBRARY_H
#define BALL_STRUCTURE_ROTAMERLIBRARY_H

#ifndef BALL_STRUCTURE_FRAGMENT_DB_H
# include <BALL/STRUCTURE/fragmentDB.h>
#endif

#ifndef BALL_STRUCTURE_RESIDUEROTAMERSET_H
 #include <BALL/STRUCTURE/residueRotamerSet.h>
#endif

#ifndef BALL_DATATYPE_HASHMAP_H
  #include <BALL/DATATYPE/hasMap.h>
#endif

//#include <map>

namespace BALL
{
  class FragmentDB;
  class String;

  class BALL_EXPORT RotamerLibrary
  {
    public:

    BALL_CREATE(RotamerLibrary)

    

    static const String DEFAULT_LIBRARY;

    static const String DEFAULT_FRAGMENT_DB;

    RotamerLibrary() ;

    RotamerLibrary(const String& filename, const FragmentDB& fragment_db) ;

    RotamerLibrary(const FragmentDB& fragment_db) ;

    RotamerLibrary(const RotamerLibrary& library) ;

    virtual ~RotamerLibrary();

    RotamerLibrary& operator = (const RotamerLibrary& rhs);
      

    ResidueRotamerSet* getRotamerSet(const String& name);

    ResidueRotamerSet* getRotamerSet(const String& name, float phi, float psi);

    ResidueRotamerSet* getRotamerSet(const Residue& residue);

    Size getNumberOfRotamers() const;

    Size getNumberOfRotamers(const String& name) const;

    Size getNumberOfRotamerSets() const;

    void addRotamer(const String& name, const Rotamer& rotamer, Size number_of_torsions, Index phi, Index psi);

    void addRotamer(const String& name, const Rotamer& rotamer, Size number_of_torsions);

    bool isBackboneDependent() const;

    void setBackboneDependent(bool dependent);

    bool hasRotamers(const String& name) const;

    bool validate();

    void sort();

    void clear();

    protected:

    HashMap<Index, HashMap<Index, HashMap<String, ResidueRotamerSet> > > bb_dep_sets_;
  
    HashMap<String, ResidueRotamerSet> bb_indep_sets_;

    Index getNearestBackboneTorsion_(double angle) const;

    Size step_width_;

    FragmentDB fragment_db_;

    bool backbone_dependent_;
  };

} // namespace BALL

#endif // BALL_STRUCTURE_ROTAMERLIBRARY_H