| 42 |
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#include <algorithm> |
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#include <fstream> |
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#include "applications/staticProps/GofR.hpp" |
| 45 |
+ |
#include "utils/simError.h" |
| 46 |
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|
| 47 |
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namespace oopse { |
| 48 |
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|
| 92 |
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Vector3d pos1 = sd1->getPos(); |
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Vector3d pos2 = sd2->getPos(); |
| 94 |
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Vector3d r12 = pos1 - pos2; |
| 95 |
< |
|
| 95 |
< |
double distance = (pos1 - pos2).length(); |
| 95 |
> |
currentSnapshot_->wrapVector(r12); |
| 96 |
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|
| 97 |
+ |
double distance = r12.length(); |
| 98 |
+ |
|
| 99 |
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int whichBin = distance / delta_; |
| 100 |
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histogram_[whichBin] ++; |
| 101 |
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npairs_++; |
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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"; |
| 109 |
< |
rdfStream << "#selection1: " << selectionScript1_; |
| 110 |
< |
rdfStream << "#selection2: " << selectionScript2_; |
| 109 |
> |
rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
| 110 |
> |
rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
| 111 |
> |
rdfStream << "#r\tcorrValue\n"; |
| 112 |
> |
for (int i = 0; i < avgGofr_.size(); ++i) { |
| 113 |
> |
double r = delta_ * (i + 0.5); |
| 114 |
> |
rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n"; |
| 115 |
> |
} |
| 116 |
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| 117 |
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} else { |
| 118 |
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|
| 119 |
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|
| 120 |
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} |
| 121 |
+ |
|
| 122 |
+ |
rdfStream.close(); |
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} |
| 124 |
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|
| 125 |
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} |
