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