PDBData.hpp

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/* 
 * PDBData.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_PDBDATA_HPP
#define CDPL_BIOMOL_PDBDATA_HPP
 
#include <cstddef>
#include <string>
#include <map>
#include <memory>
 
#include "CDPL/Biomol/APIPrefix.hpp"
 
 
namespace CDPL
{
 
    namespace Biomol
    {
 
        class CDPL_BIOMOL_API PDBData
        {
 
          public:
            typedef std::shared_ptr<PDBData> SharedPointer;
 
            enum RecordType
            {
 
                HEADER,
    
                OBSLTE,
    
                TITLE,
    
                SPLIT,
    
                CAVEAT,
    
                COMPND,
    
                SOURCE,
    
                KEYWDS,
    
                EXPDTA,
    
                AUTHOR,
    
                REVDAT,
    
                SPRSDE,
    
                JRNL,
    
                REMARK,
    
                DBREF,
    
                DBREF1,
    
                DBREF2,
    
                SEQADV,
    
                SEQRES,
    
                MODRES,
    
                HET,
    
                FORMUL,
    
                HETNAM,
    
                HETSYN,
    
                HELIX,
    
                SHEET,
    
                TURN,
    
                SSBOND,
    
                LINK,
    
                CISPEP,
    
                SITE,
    
                CRYST1,
    
                MTRIX1,
    
                MTRIX2,
    
                MTRIX3,
    
                ORIGX1,
    
                ORIGX2,
    
                ORIGX3,
    
                SCALE1,
    
                SCALE2,
    
                SCALE3,
    
                STRUCTURE_ID,
    
                DEPOSITION_DATE,
    
                RESOLUTION
            };
 
          private:
            typedef std::map<RecordType, std::string> TypeToDataMap;
 
          public:
            typedef typename TypeToDataMap::value_type Record;
 
            typedef typename TypeToDataMap::const_iterator ConstRecordIterator;
 
            typedef typename TypeToDataMap::iterator RecordIterator;
 
            PDBData():
                data() {}
 
            PDBData(const PDBData& other):
                data(other.data) {}
 
            void clear();
 
            std::size_t getNumRecords() const;
 
            bool isEmpty() const;
 
            bool containsRecord(const RecordType& type) const;
 
            RecordIterator getRecord(const RecordType& type);
 
            ConstRecordIterator getRecord(const RecordType& type) const;
 
            std::string& getData(const RecordType& type);
 
            const std::string& getData(const RecordType& type) const;
 
            void removeRecord(const RecordIterator& it);
 
            bool removeRecord(const RecordType& type);
 
            RecordIterator setRecord(const Record& rec);
 
            RecordIterator setRecord(const RecordType& type, const std::string& data);
 
            ConstRecordIterator getRecordsBegin() const;
 
            RecordIterator getRecordsBegin();
 
            ConstRecordIterator getRecordsEnd() const;
 
            RecordIterator getRecordsEnd();
 
            ConstRecordIterator begin() const;
 
            RecordIterator begin();
 
            ConstRecordIterator end() const;
 
            RecordIterator end();
 
          private:
            TypeToDataMap data;
        };
    } // namespace Biomol
} // namespace CDPL
 
#endif // CDPL_BIOMOL_PDBDATA_HPP