peptide_heavy_atom.h

Go to the documentation of this file.

// -*- 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_PEPTIDE_HEAVY_ATOM_H
#define BTK_PEPTIDE_HEAVY_ATOM_H

#include "peptide_bb.h"
#include "peptide_heavy_atom_family_pattern.h"


namespace BTK{

  // forward decl
  template <typename AtomType> class PeptideHeavyAtom;

  // user typedefs
  typedef PeptideHeavyAtom<BuildableAtom> basic_peptide;


  template <class AtomType>
  class PeptideHeavyAtom : public PeptideBB<AtomType>{
    typedef PeptideBB<AtomType> base_type;
    typedef PeptideHeavyAtom<AtomType> self_type;

  public:
    typedef typename base_type::buildable_monomer_types buildable_monomer_types;


    typedef typename base_type::value_type value_type;
    typedef typename base_type::reference reference;
    typedef typename base_type::const_reference const_reference;
    typedef typename base_type::pointer pointer;
    typedef typename base_type::const_pointer const_pointer;
    typedef typename base_type::size_type size_type;
    typedef typename base_type::iterator iterator;
    typedef typename base_type::const_iterator const_iterator;


    typedef value_type atom_type;
    typedef iterator atom_iterator;
    typedef const_iterator const_atom_iterator;

    PeptideHeavyAtom(const PeptideHeavyAtomFamilyPattern& family_pattern = PeptideHeavyAtomFamilyPattern::instance()) 
      : base_type(family_pattern) {}
    
    template <typename AtomIterator>
    PeptideHeavyAtom(AtomIterator first,
                     AtomIterator last, 
                     self_type* prev_monomer = 0,
                     self_type* next_monomer = 0,
                     AtomGroupConcept::group_variant_container_t modifiers = AtomGroupConcept::group_variant_container_t(),
                     const PeptideHeavyAtomFamilyPattern& family_pattern = PeptideHeavyAtomFamilyPattern::instance()) 
      : base_type(first,last,prev_monomer,next_monomer,modifiers,family_pattern) {}

    double chi1() const { return torsion_angle(TORSION::CHI1);}
    double chi2() const { return torsion_angle(TORSION::CHI2);}
    double chi3() const { return torsion_angle(TORSION::CHI3);}
    double chi4() const { return torsion_angle(TORSION::CHI4);}

    void set_chi1(double angle) { set_torsion_angle(TORSION::CHI1,angle); }
    void set_chi2(double angle) { set_torsion_angle(TORSION::CHI2,angle); }
    void set_chi3(double angle) { set_torsion_angle(TORSION::CHI3,angle); }
    void set_chi4(double angle) { set_torsion_angle(TORSION::CHI4,angle); }

  };

} // namespace BTK

#endif

---