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1 | /*
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2 | * ExportGraph_ToJobs.hpp
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3 | *
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4 | * Created on: 08.03.2012
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef EXPORTGRAPH_TOJOBS_HPP_
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9 | #define EXPORTGRAPH_TOJOBS_HPP_
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10 |
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11 | // include config.h
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12 | #ifdef HAVE_CONFIG_H
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13 | #include <config.h>
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14 | #endif
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15 |
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16 | #include <string>
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17 | #include <vector>
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18 |
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19 | #include "Fragmentation/HydrogenSaturation_enum.hpp"
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20 | #include "Fragmentation/Exporters/ExportGraph.hpp"
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21 | #include "MoleculeListClass.hpp"
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22 |
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23 | /** ExportGraph_ToJobs implements an ExportGraph by sending the created
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24 | * configurations of fragmentary systems as jobs to a server.
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25 | *
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26 | */
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27 | class ExportGraph_ToJobs : public ExportGraph
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28 | {
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29 | public:
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30 | /** Constructor for ExportGraph_ToJobs.
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31 | *
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32 | * Sets default level.
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33 | *
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34 | * \param _graph Graph with all KeySet's
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35 | * \param _treatment whether hydrogen is excluded in the _graph or not
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36 | * \param _saturation whether we saturate dangling bonds or not
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37 | */
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38 | ExportGraph_ToJobs(
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39 | const Graph &_graph,
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40 | const enum HydrogenTreatment _treatment,
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41 | const enum HydrogenSaturation _saturation);
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42 | virtual ~ExportGraph_ToJobs();
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43 |
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44 | void operator()();
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45 |
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46 | /** Sets the level for the sampling of the density.
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47 | *
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48 | * \param _level level to set
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49 | */
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50 | void setLevel(const size_t _level) { level = _level; }
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51 |
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52 | private:
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53 | //!> resolution of sampled electron density as \f$2^{\mathrm{level}}\f$
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54 | size_t level;
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55 | };
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56 |
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57 | #endif /* EXPORTGRAPH_TOJOBS_HPP_ */
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