pdb_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, 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_PDB_ATOM_DECORATOR_H
#define BTK_PDB_ATOM_DECORATOR_H

#include "atom.h"

#include <boost/concept_check.hpp>

#include <string>

namespace BTK {

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

    typedef AtomBase base_type;
    typedef PDBAtomDecorator<base_type> self_type;
  public:
    
    PDBAtomDecorator() : 
      base_type(),_atom_name(),_group_name3(),_group_num(),_chain_id(' '),_alt_loc(' '),
      _insert_code(' '),_occupancy(1),_b_factor(1) {}

    PDBAtomDecorator(const base_type& a) : 
      base_type(a),_atom_name(base_type::atom_name()),_group_name3(base_type::group_name3()), 
      _group_num(base_type::group_num()),_chain_id(' '),_alt_loc(' '),
      _insert_code(' '),_occupancy(1),_b_factor(1) {}

    ~PDBAtomDecorator() {}

    self_type& operator=(const base_type& rhs){
      base_type::operator=(rhs);
      _atom_name = base_type::atom_name();
      _group_name3 = base_type::group_name3();
      _group_num = base_type::group_num();
      _chain_id = ' ';
      _alt_loc = ' ';
      _insert_code = ' ';
      _occupancy = 1;
      _b_factor = 1;
      return *this;
    }

    virtual const std::string& atom_name() const { 
      if( _atom_name == std::string() ){
        return base_type::atom_name();
      } else {
        return _atom_name;
      }
    }
    void set_atom_name(const std::string& name) { 
      _atom_name = name;  
      this->set_atom_index(ATOM::pdbname_to_atom_index(_atom_name));
    }

    int atom_num() const { return _atom_num; }
    void set_atom_num(int atom_num) { _atom_num = atom_num; }

    // why virtual? -TAR
    virtual std::string const & group_name3() const { return _group_name3; }
    void set_group_name3(std::string const & name) {
      _group_name3 = name;
    }

    virtual std::string const & res_name() const { return _group_name3; }
    void set_res_name(std::string const & name) { _group_name3 = name; }

    virtual int group_num() const { return _group_num; }
    void set_group_num(int group_num) { _group_num = group_num; }

    virtual int res_num() const { return _group_num; }
    void set_res_num(int num) { _group_num = num; }

    char chain_id() const { return _chain_id; }
    void set_chain_id(char id) { _chain_id = id; }

    char alt_loc() const { return _alt_loc; }
    void set_alt_loc(char altloc) { _alt_loc = altloc; }

    char insert_code() const { return _insert_code; }
    void set_insert_code(char code) { _insert_code = code; }

    double occupancy() const { return  _occupancy; }
    void set_occupancy(double occ) { _occupancy = occ; }

    double b_factor() const { return _b_factor; }  
    void set_b_factor(double bfactor) { _b_factor = bfactor; }

  private:
    std::string _atom_name;
    int _atom_num;
    std::string _group_name3;
    int _group_num;
    char _chain_id;
    char _alt_loc;
    char _insert_code;
    double _occupancy;
    double _b_factor;  
  };

} // namespace BTK

#endif 

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