atom_index_tetrad.h

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// -*- mode: c++; -*-
//
//The Biomolecule Toolkit (BTK) is a C++ library for use in the
//modeling, analysis, and design of biological macromolecules.
//Copyright (C) 2004, Christopher Saunders <ctsa@users.sourceforge.net>
//
//This program is free software; you can redistribute it and/or modify
//it under the terms of the GNU Lesser General Public License as published
//by the Free Software Foundation; either version 2.1 of the License, or (at
//your option) any later version.
//
//This program is distributed in the hope that it will be useful,  but
//WITHOUT ANY WARRANTY; without even the implied warranty of
//MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
//Lesser General Public License for more details. 
//
//You should have received a copy of the GNU Lesser General Public License 
//along with this program; if not, write to the Free Software Foundation, 
//Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
//



#ifndef BTK_ATOM_INDEX_TETRAD_H
#define BTK_ATOM_INDEX_TETRAD_H


#include "atom_types.h"

#include <utility>

namespace BTK{

  struct AtomIndexTetrad {
    typedef std::pair<int,ATOM::index_t> monomer_atom_idx_t;

    // need to make this default constructable for now
    AtomIndexTetrad() {}
    
    AtomIndexTetrad(monomer_atom_idx_t atom_index3,
        monomer_atom_idx_t atom_index2,
        monomer_atom_idx_t atom_index1,
        double len34,
        double ang234,
        double dih1234,
        bool is_real_torsion)
      : _atom_index3(atom_index3), 
        _atom_index2(atom_index2), 
        _atom_index1(atom_index1), 
        _len34(len34), 
        _ang234(ang234), 
        _dih1234(dih1234),
        _is_real_torsion(is_real_torsion) {}

    bool
    operator<(const AtomIndexTetrad& right) const
    {
      if ( _atom_index3 != right._atom_index3 ) {
        return _atom_index3 < right._atom_index3;
      } else if ( _atom_index2 != right._atom_index2 ) {
        return _atom_index2 < right._atom_index2;
      } else {
        return _atom_index1 < right._atom_index1;
      }
    }

    bool
    operator==(const AtomIndexTetrad& right) const
    {
      return 
        ( _atom_index3 == right._atom_index3 ) &&
        ( _atom_index2 == right._atom_index2 ) &&
        ( _atom_index1 == right._atom_index1 );
    }

    monomer_atom_idx_t atom_index3() const { return _atom_index3; }
    monomer_atom_idx_t atom_index2() const { return _atom_index2; }
    monomer_atom_idx_t atom_index1() const { return _atom_index1; }
    
    double len34() const { return _len34; }
    double ang234() const { return _ang234; }
    double dih1234() const { return _dih1234; }

    bool is_real_torsion() const { return _is_real_torsion; }
 
  private:
    monomer_atom_idx_t _atom_index3;
    monomer_atom_idx_t _atom_index2;
    monomer_atom_idx_t _atom_index1;
    double _len34;
    double _ang234;
    double _dih1234;
    bool _is_real_torsion;
  };

}

#endif

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