source: src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp@ 97d6ab

/*
 * ExportGraph_ToFiles.hpp
 *
 *  Created on: 08.03.2012
 *      Author: heber
 */

#ifndef EXPORTGRAPH_TOFILES_HPP_
#define EXPORTGRAPH_TOFILES_HPP_

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <string>
#include <vector>

#include "Fragmentation/HydrogenSaturation_enum.hpp"
#include "Fragmentation/Exporters/ExportGraph.hpp"
#include "MoleculeListClass.hpp"

class ListOfLocalAtoms_t;
class molecule;

/** ExportGraph_ToFiles implements an ExportGraph as storing all fragmentary
 * systems to files.
 */
class ExportGraph_ToFiles : public ExportGraph
{
public:
        ExportGraph_ToFiles(
            const Graph &_graph,
            const enum HydrogenTreatment _treatment,
            const enum HydrogenSaturation _saturation);
        virtual ~ExportGraph_ToFiles();

        void operator()();

        void setPrefix(const std::string &_prefix) {
          prefix = _prefix;
        }

        void setOutputTypes(const std::vector<std::string> &_typelist) {
          typelist = _typelist;
        }

private:
        /** Helper function to store a fragment for all desired types to file.
         *
         * \param CurrentFragment SaturatedFragment to store to file
         * \param FragmentNumber number padded with zeros used in filename
         * \param FragmentCounter enumeration of this fragment
         * \return true - file written successfully, false - writing failed
         */
        bool storeFragmentForAllTypes(
            SaturatedFragment_ptr &CurrentFragment,
            char *FragmentNumber,
            size_t FragmentCounter) const;

        /** Helper function to append the key sets in this SaturatedFragment without
         * added hydrogens to an open stream.
         *
         * \param CurrentFragment fragment whose indices to write
   * \param ForcesFile open stream to write to
   * \param SortIndex Index to map from the BFS labeling to the sequence how of Ion_Type in the config
   * \return true - file written successfully, false - writing failed
   */
        bool appendToForcesFile(
            SaturatedFragment_ptr &CurrentFragment,
            std::ostream &ForcesFile,
            const SortIndex_t &SortIndex) const;

private:
        //!> prefix for fragment files
        std::string prefix;
  //!> list of parser types for which a configuration file per fragment is stored
  std::vector<std::string> typelist;
};

#endif /* EXPORTGRAPH_TOFILES_HPP_ */