Candidate_v1.6.1
ChemicalSpaceEvaluator
TremoloParser_IncreasedPrecision
Last change
on this file since fba720 was c24071, checked in by Frederik Heber <heber@…>, 9 years ago |
ExportGraph::operator() now returns bool.
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Property mode
set to
100644
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File size:
1.4 KB
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[d9dbef] | 1 | /*
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| 2 | * ExportGraph_ToAtomFragments.hpp
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| 3 | *
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| 4 | * Created on: Mar 07, 2016
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef EXPORTGRAPH_TOATOMFRAGMENTS_HPP_
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| 9 | #define EXPORTGRAPH_TOATOMFRAGMENTS_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 "Fragmentation/HydrogenSaturation_enum.hpp"
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| 17 | #include "Fragmentation/Exporters/ExportGraph.hpp"
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| 18 |
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| 19 | /** ExportGraph_ToAtomFragments implements an ExportGraph by sending the created
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| 20 | * configurations of fragmentary systems as keysets and forcekeysets, i.e.
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| 21 | * including excluded hydrogens, to AtomFragmentsMap.
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| 22 | *
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| 23 | */
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| 24 | class ExportGraph_ToAtomFragments : public ExportGraph
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| 25 | {
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| 26 | public:
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| 27 | /** Constructor for ExportGraph_ToAtomFragments.
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| 28 | *
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| 29 | * Sets default level.
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| 30 | *
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| 31 | * \param _graph Graph with all KeySet's
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| 32 | * \param _treatment whether hydrogen is excluded in the _graph or not
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| 33 | * \param _saturation whether we saturate dangling bonds or not
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| 34 | * \param _globalsaturationpositions possibly empty map with global information
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| 35 | * where to place saturation hydrogens to fulfill consistency principle
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| 36 | */
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| 37 | ExportGraph_ToAtomFragments(
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| 38 | const Graph &_graph,
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| 39 | const enum HydrogenTreatment _treatment,
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| 40 | const enum HydrogenSaturation _saturation,
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| 41 | const SaturatedFragment::GlobalSaturationPositions_t &_globalsaturationpositions);
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| 42 | virtual ~ExportGraph_ToAtomFragments();
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| 43 |
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[c24071] | 44 | bool operator()();
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[d9dbef] | 45 | };
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| 46 |
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| 47 | #endif /* EXPORTGRAPH_TOATOMFRAGMENTS_HPP_ */
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