atom_concept.hpp

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// -*- mode: c++; indent-tabs-mode: nil; -*-
//
//The Biomolecule Toolkit (BTK) is a C++ library for use in the
//modeling, analysis, and design of biological macromolecules.
//Copyright (C) 2006, Tim Robertson <kid50@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_CONCEPTS_ATOM_CONCEPT_HPP
#define BTK_CONCEPTS_ATOM_CONCEPT_HPP



#ifndef DOXYGEN_SHOULD_SKIP_THIS

#include <string>
#include <iostream>

#include <boost/concept_check.hpp>

#include <btk/core/concepts/chemically_typed_concept.hpp>
#include <btk/core/math/btk_vector.hpp>

namespace BTK {
namespace CONCEPTS {

template <class T>
struct AtomConcept
{
  typedef typename T::atom_id_type at;
  typedef typename T::element_id_type et;
  typedef typename T::chemical_type_system cts_t;

  void constraints() {
    boost::function_requires<boost::DefaultConstructibleConcept<T> >();
    boost::function_requires<boost::CopyConstructibleConcept<T> >();
    boost::function_requires<boost::EqualityComparableConcept<T> >();
    boost::function_requires<boost::AssignableConcept<T> >();
    boost::function_requires<ChemicallyTypedConcept<T> >();

    // construct from position, type ids, number and dictionary
    T atom2(pos,atom_type,element_type,atom_num,cts);

    atom.set_element_type(element_type);
    atom.set_position(pos);
    atom.set_number(atom_num);

    const_constraints(atom);
  }

  void const_constraints(T const & atom) {
    element_type = atom.element_type();
    pos = atom.position();
    atom_num = atom.number();

    s = atom.selected();
    atom.select(s);

    std::cout << atom.print(std::cout);
    std::cout << atom.print(std::cout,
                            atom_num,
                            group_num,
                            chain_id,
                            group_name);
  }

  T atom;
  BTK::MATH::BTKVector pos;
  at atom_type;
  et element_type;
  bool s;
  int atom_num, group_num;
  std::string atom_name, group_name;
  char chain_id;
  cts_t cts;
};

} // namespace CONCEPTS
} // namespace BTK

#endif // DOXYGEN_SHOULD_SKIP_THIS

#endif // BTK_CONCEPTS_ATOM_CONCEPT_HPP

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