/usr/include/clipper/minimol/minimol

/*! \file minimol_seq.h
  Header file for atomic sequence types */

//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
//L
//L  This library is free software and is distributed under the terms
//L  and conditions of version 2.1 of the GNU Lesser General Public
//L  Licence (LGPL) with the following additional clause:
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//L  This library is distributed in the hope that it will be useful, but
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//L  Lesser General Public License for more details.
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#ifndef CLIPPER_MINIMOL_SEQ
#define CLIPPER_MINIMOL_SEQ


#include "minimol.h"


namespace clipper {

  //! Polymer sequence object
  /*! The polymer sequence object represents the named sequence of a
    single chain. */
  class MPolymerSequence
  {
  public:
    MPolymerSequence() {}  //!< null constructor
    const String& id() const { return id_; }  //!< get sequence ID
    void set_id( const String& s );           //!< set sequence ID
    const String& sequence() const { return seq_; }  //!< get sequence ID
    void set_sequence( const String& s );            //!< set sequence ID
    static String id_tidy( const String& id ) { return id; }  //!< convert ID to std format
    static bool id_match( const String& id1, const String& id2, const MM::MODE& mode ) { return id1 == id2; }  //!< compare two ids
  private:
    String id_;
    String seq_;
  };


  //! Molecule sequence object
  /*! The molecule sequence object is a list of polymer sequence
    objects representing the named sequences of all the chains in a
    molecule. */
  class MMoleculeSequence
  {
  public:
    //! number of polymer sequences in model
    int size() const { return children.size(); }
    //! get polymer sequence
    const MPolymerSequence& operator[] ( const int& i ) const { return children[i]; }
    //! set polymer sequence
    MPolymerSequence& operator[] ( const int& i ) { return children[i]; }
    //! get polymer sequence by id
    const MPolymerSequence& find( const String& n, const MM::MODE mode=MM::UNIQUE ) const;
    //! set polymer sequence by id
    MPolymerSequence& find( const String& n, const MM::MODE mode=MM::UNIQUE );
    //! lookup polymer sequence by id
    int lookup( const String& str, const MM::MODE& mode ) const;
    void insert( const MPolymerSequence& add, int pos=-1 );  //!< add polymer sequence

    bool is_null() const { return (size()==0); }  //!< test for null model
  private:
    typedef MPolymerSequence CHILDTYPE;
    std::vector<CHILDTYPE> children;
  };


  //! Sequence alignment obeject
  /*! Provides methods to find an optimal alignment between two sequences. */
  class MSequenceAlign {
  public:
    enum TYPE { GLOBAL, LOCAL };
    MSequenceAlign( TYPE type = GLOBAL, ftype match_score = 1.0, ftype miss_score = -0.5, ftype gap_score = -1.0 ) : type_(type), scrmat(match_score), scrmis(miss_score), scrgap(gap_score) {}
    std::pair<std::vector<int>,std::vector<int> > operator() ( const String& seq1, const String& seq2 ) const;
  private:
    TYPE type_;
    ftype32 scrmat, scrmis, scrgap;
  };

} // namespace clipper

#endif
libclipper-dev 2.1.20130601-2.1ubuntu1 / usr / include / clipper / minimol / minimol_seq.h
