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src/Actions/AnalysisAction/PointCorrelationAction.cpp
rbe21fa rf10b0c 50 50 51 51 // execute action 52 output.open(params.outputname. string().c_str());53 binoutput.open(params.binoutputname. string().c_str());54 cout << "Point to correlate to is " << params.Point << endl;52 output.open(params.outputname.get().string().c_str()); 53 binoutput.open(params.binoutputname.get().string().c_str()); 54 cout << "Point to correlate to is " << params.Point.get() << endl; 55 55 CorrelationToPointMap *correlationmap = NULL; 56 for(std::vector<const element *>:: iterator iter = params.elements.begin(); iter != params.elements.end(); ++iter)56 for(std::vector<const element *>::const_iterator iter = params.elements.get().begin(); iter != params.elements.get().end(); ++iter) 57 57 cout << "element is " << (*iter)->getSymbol() << endl; 58 58 std::vector<molecule*> molecules = World::getInstance().getSelectedMolecules(); 59 if (params.periodic )60 correlationmap = PeriodicCorrelationToPoint(molecules, params.elements , ¶ms.Point, ranges);59 if (params.periodic.get()) 60 correlationmap = PeriodicCorrelationToPoint(molecules, params.elements.get(), ¶ms.Point.get(), ranges); 61 61 else 62 correlationmap = CorrelationToPoint(molecules, params.elements , ¶ms.Point);62 correlationmap = CorrelationToPoint(molecules, params.elements.get(), ¶ms.Point.get()); 63 63 OutputCorrelationMap<CorrelationToPointMap>(&output, correlationmap, OutputCorrelationToPoint_Header, OutputCorrelationToPoint_Value); 64 binmap = BinData( correlationmap, params.BinWidth , params.BinStart, params.BinEnd);64 binmap = BinData( correlationmap, params.BinWidth.get(), params.BinStart.get(), params.BinEnd.get() ); 65 65 OutputCorrelationMap<BinPairMap> ( &binoutput, binmap, OutputCorrelation_Header, OutputCorrelation_Value ); 66 66 delete(binmap);
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