Biomol/UtilityFunctions.hpp

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/* 
 * UtilityFunctions.hpp 
 *
 * This file is part of the Chemical Data Processing Toolkit
 *
 * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
 *
 * This library 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 of the License, or (at your option) any later version.
 *
 * This library 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 library; see the file COPYING. If not, write to
 * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
 * Boston, MA 02111-1307, USA.
 */
 
#ifndef CDPL_BIOMOL_UTILITYFUNCTIONS_HPP
#define CDPL_BIOMOL_UTILITYFUNCTIONS_HPP
 
#include <algorithm>
#include <functional>
 
#include "CDPL/Biomol/MolecularGraphFunctions.hpp"
#include "CDPL/Biomol/AtomFunctions.hpp"
#include "CDPL/Biomol/ProcessingFlags.hpp"
#include "CDPL/Chem/MolecularGraph.hpp"
#include "CDPL/Chem/Atom.hpp"
 
 
namespace CDPL
{
 
    namespace Biomol
    {
 
        template <typename Iter>
        Iter findResidueAtom(Iter it, Iter end, const char* res_code = 0, const char* chain_id = 0, long res_seq_no = IGNORE_SEQUENCE_NO,
                             char ins_code = 0, std::size_t model_no = 0, const char* atom_name = 0, long serial_no = IGNORE_SERIAL_NO)
        {
            return std::find_if(it, end,
                                std::bind(static_cast<bool (*)(const Chem::Atom&, const char*, const char*, long, char, std::size_t, const char*, long)>(&matchesResidueInfo), std::placeholders::_1, res_code, chain_id, res_seq_no,
                                          ins_code, model_no, atom_name, serial_no));
        }
 
        template <typename Iter>
        Iter findResidue(Iter it, Iter end, const char* res_code = 0, const char* chain_id = 0, long res_seq_no = IGNORE_SEQUENCE_NO,
                         char ins_code = 0, std::size_t model_no = 0, const char* atom_name = 0, long serial_no = IGNORE_SERIAL_NO)
        {
            for (; it != end; ++it) {
                const Chem::MolecularGraph& res = *it;
 
                if (!matchesResidueInfo(res, res_code, chain_id, res_seq_no, ins_code, model_no))
                    continue;
 
                if (atom_name == 0 && serial_no == IGNORE_SERIAL_NO)
                    return it;
 
                if (std::find_if(res.getAtomsBegin(), res.getAtomsEnd(),
                                 std::bind(static_cast<bool (*)(const Chem::Atom&, const char*, const char*, long, char, std::size_t, const char*, long)>(&matchesResidueInfo), std::placeholders::_1, res_code, chain_id, res_seq_no,
                                           ins_code, model_no, atom_name, serial_no)) != res.getAtomsEnd())
                    return it;
            }
 
            return end;
        }
    } // namespace Biomol
} // namespace CDPL
 
#endif // CDPL_BIOMOL_UTILITYFUNCTIONS_HPP