charmm_atom_decorator.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) 2003, 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_CHARMM_ATOM_DECORATOR_H
#define BTK_CHARMM_ATOM_DECORATOR_H

#include "atom.h"
#include "atom_types.h"

#include <boost/concept_check.hpp>

#include <string>

namespace BTK {

  template <class AtomBase>
  class CHARMMAtomDecorator : public AtomBase {
    BOOST_CLASS_REQUIRE2(AtomBase,Atom,boost,ConvertibleConcept);

    typedef AtomBase base_type;
    typedef CHARMMAtomDecorator<AtomBase> self_type;
  public:
    CHARMMAtomDecorator() 
      : base_type() {
      _index = CHARMM::btk_atom_index_to_charmm_index(group_index(),atom_index());
    }

  private:
    CHARMM::index_t _index;
    double _charge;  // this can't be looked up from the _index alone!
  };

} // namespace BTK

#endif

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