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#include <algorithm> |
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#include <fstream> |
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#include "applications/staticProps/GofR.hpp" |
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#include "utils/simError.h" |
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namespace oopse { |
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for(int i = 0 ; i < histogram_.size(); ++i){ |
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double rLower = i * delta_; |
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double rUpper = rLower + delta_; |
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double rLower = i * deltaR_; |
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double rUpper = rLower + deltaR_; |
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double volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower ); |
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double nIdeal = volSlice * pairConstant; |
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Vector3d pos1 = sd1->getPos(); |
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Vector3d pos2 = sd2->getPos(); |
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Vector3d r12 = pos1 - pos2; |
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double distance = (pos1 - pos2).length(); |
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currentSnapshot_->wrapVector(r12); |
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int whichBin = distance / delta_; |
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double distance = r12.length(); |
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int whichBin = distance / deltaR_; |
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histogram_[whichBin] ++; |
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npairs_++; |
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} |
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std::ofstream rdfStream(outputFilename_.c_str()); |
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if (rdfStream.is_open()) { |
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rdfStream << "#radial distribution function\n"; |
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rdfStream << "#selection1: " << selectionScript1_; |
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rdfStream << "#selection2: " << selectionScript2_; |
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rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
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rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
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rdfStream << "#r\tcorrValue\n"; |
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for (int i = 0; i < avgGofr_.size(); ++i) { |
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double r = deltaR_ * (i + 0.5); |
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rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n"; |
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} |
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} else { |
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} |
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rdfStream.close(); |
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} |
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} |
