- Timestamp:
- May 18, 2016, 10:03:09 PM (9 years ago)
- Children:
- 706d48
- Parents:
- ed8a68
- git-author:
- Frederik Heber <heber@…> (03/10/16 14:11:01)
- git-committer:
- Frederik Heber <heber@…> (05/18/16 22:03:09)
- Location:
- src
- Files:
- 
      - 8 edited
 
 - 
          
  Actions/FragmentationAction/FragmentationAction.cpp (modified) (1 diff)
- 
          
  Fragmentation/Exporters/ExportGraph.hpp (modified) (1 diff)
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  Fragmentation/Exporters/ExportGraph_ToAtomFragments.cpp (modified) (2 diffs)
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  Fragmentation/Exporters/ExportGraph_ToAtomFragments.hpp (modified) (1 diff)
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  Fragmentation/Exporters/ExportGraph_ToFiles.cpp (modified) (3 diffs)
- 
          
  Fragmentation/Exporters/ExportGraph_ToFiles.hpp (modified) (1 diff)
- 
          
  Fragmentation/Exporters/ExportGraph_ToJobs.cpp (modified) (2 diffs)
- 
          
  Fragmentation/Exporters/ExportGraph_ToJobs.hpp (modified) (1 diff)
 
Legend:
- Unmodified
- Added
- Removed
- 
      src/Actions/FragmentationAction/FragmentationAction.cppred8a68 r00ea61 405 405 exporter.setPrefix(params.prefix.get()); 406 406 exporter.setOutputTypes(params.types.get()); 407 exporter(); 407 if (!exporter()) 408 return Action::failure; 408 409 } else { 409 410 // store molecule's fragment in FragmentJobQueue 410 411 ExportGraph_ToJobs exporter(TotalGraph, treatment, saturation, globalsaturationpositions); 411 412 exporter.setLevel(params.level.get()); 412 exporter(); 413 if (!exporter()) 414 return Action::failure; 413 415 } 414 416 ExportGraph_ToAtomFragments exporter(TotalGraph, treatment, saturation, globalsaturationpositions); 415 exporter(); 417 if (!exporter()) 418 return Action::failure; 416 419 } 417 420 if (!AtomFragmentsMap::getInstance().checkCompleteness()) { 
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      src/Fragmentation/Exporters/ExportGraph.hppred8a68 r00ea61 48 48 typedef boost::shared_ptr<SaturatedFragment> SaturatedFragment_ptr; 49 49 50 virtual voidoperator()()=0;50 virtual bool operator()()=0; 51 51 52 52 /** Returns a saturated fragment for immediate use only. 
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      src/Fragmentation/Exporters/ExportGraph_ToAtomFragments.cppred8a68 r00ea61 57 57 {} 58 58 59 voidExportGraph_ToAtomFragments::operator()()59 bool ExportGraph_ToAtomFragments::operator()() 60 60 { 61 61 AtomFragmentsMap &atomfragments = AtomFragmentsMap::getInstance(); … … 92 92 if (CurrentFragment == NULL) { 93 93 ELOG(1, "Some error while obtaining the next fragment occured."); 94 return ;94 return false; 95 95 } 96 return true; 96 97 } 
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      src/Fragmentation/Exporters/ExportGraph_ToAtomFragments.hppred8a68 r00ea61 42 42 virtual ~ExportGraph_ToAtomFragments(); 43 43 44 voidoperator()();44 bool operator()(); 45 45 }; 46 46 
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      src/Fragmentation/Exporters/ExportGraph_ToFiles.cppred8a68 r00ea61 103 103 /** Actual implementation of the export to files function. 104 104 */ 105 voidExportGraph_ToFiles::operator()()105 bool ExportGraph_ToFiles::operator()() 106 106 { 107 107 LOG(1, "INFO: Writing " << TotalGraph.size() << " possible bond fragmentation configs."); … … 136 136 if (CurrentFragment == NULL) { 137 137 ELOG(1, "Some error while obtaining the next fragment occured."); 138 return ;138 return false; 139 139 } 140 140 ForcesFile.close(); … … 150 150 // restore orbital and Stop values 151 151 //CalculateOrbitals(*configuration); 152 return true; 152 153 } 153 154 
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      src/Fragmentation/Exporters/ExportGraph_ToFiles.hppred8a68 r00ea61 37 37 virtual ~ExportGraph_ToFiles(); 38 38 39 voidoperator()();39 bool operator()(); 40 40 41 41 void setPrefix(const std::string &_prefix) { 
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      src/Fragmentation/Exporters/ExportGraph_ToJobs.cppred8a68 r00ea61 68 68 {} 69 69 70 voidExportGraph_ToJobs::operator()()70 bool ExportGraph_ToJobs::operator()() 71 71 { 72 72 std::vector<FragmentJob::ptr> jobs; … … 131 131 if (CurrentFragment == NULL) { 132 132 ELOG(1, "Some error while obtaining the next fragment occured."); 133 return ;133 return false; 134 134 } 135 135 136 136 // push final jobs 137 137 FragmentJobQueue::getInstance().addJobs(jobs, KeySets, FullKeySets); 138 139 return true; 138 140 } 
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      src/Fragmentation/Exporters/ExportGraph_ToJobs.hppred8a68 r00ea61 44 44 virtual ~ExportGraph_ToJobs(); 45 45 46 voidoperator()();46 bool operator()(); 47 47 48 48 /** Sets the level for the sampling of the density. 
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