peptide_bb.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_PEPTIDE_BB_H
#define BTK_PEPTIDE_BB_H

#include "buildable_monomer.h"
#include "peptide_bb_family_pattern.h"


namespace BTK{

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

  // user typedef
  typedef PeptideBB<BuildableAtom> basic_peptide_bb;


  template <typename AtomType>
  class PeptideBB : public BuildableMonomer<AtomType> {

    typedef BuildableMonomer<AtomType> base_type;
    typedef PeptideBB<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;


    PeptideBB(const PeptideBBFamilyPattern& family_pattern = PeptideBBFamilyPattern::instance()) 
      : base_type(family_pattern) {}

    template <typename AtomIterator>
    PeptideBB(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 PeptideBBFamilyPattern& family_pattern = PeptideBBFamilyPattern::instance()) 
      : base_type(first,last,prev_monomer,next_monomer,modifiers,family_pattern) {}

    double phi() const   { return torsion_angle(TORSION::PHI); }
    double psi() const   { return torsion_angle(TORSION::PSI); }
    double omega() const { return torsion_angle(TORSION::OMEGA); }
    
    void set_phi(double angle)   { set_torsion_angle(TORSION::PHI,angle); }
    void set_psi(double angle)   { set_torsion_angle(TORSION::PSI,angle); }
    void set_omega(double angle) { set_torsion_angle(TORSION::OMEGA,angle); }

  };

} // namespace BTK

#endif

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