# | Line 42 | Line 42 | |
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42 | #include <algorithm> | |
43 | #include <fstream> | |
44 | #include "applications/staticProps/GofR.hpp" | |
45 | + | #include "utils/simError.h" |
46 | ||
47 | namespace oopse { | |
48 | ||
# | Line 72 | Line 73 | void GofR::processHistogram() { | |
73 | ||
74 | for(int i = 0 ; i < histogram_.size(); ++i){ | |
75 | ||
76 | < | double rLower = i * delta_; |
77 | < | double rUpper = rLower + delta_; |
76 | > | double rLower = i * deltaR_; |
77 | > | double rUpper = rLower + deltaR_; |
78 | double volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower ); | |
79 | double nIdeal = volSlice * pairConstant; | |
80 | ||
# | Line 91 | Line 92 | void GofR::collectHistogram(StuntDouble* sd1, StuntDou | |
92 | Vector3d pos1 = sd1->getPos(); | |
93 | Vector3d pos2 = sd2->getPos(); | |
94 | Vector3d r12 = pos1 - pos2; | |
95 | < | |
95 | < | double distance = (pos1 - pos2).length(); |
95 | > | currentSnapshot_->wrapVector(r12); |
96 | ||
97 | < | int whichBin = distance / delta_; |
97 | > | double distance = r12.length(); |
98 | > | |
99 | > | int whichBin = distance / deltaR_; |
100 | histogram_[whichBin] ++; | |
101 | npairs_++; | |
102 | } | |
# | Line 104 | Line 106 | void GofR::writeRdf() { | |
106 | std::ofstream rdfStream(outputFilename_.c_str()); | |
107 | if (rdfStream.is_open()) { | |
108 | 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 = deltaR_ * (i + 0.5); |
114 | > | rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n"; |
115 | > | } |
116 | ||
117 | } else { | |
118 | ||
119 | ||
120 | } | |
121 | + | |
122 | + | rdfStream.close(); |
123 | } | |
124 | ||
125 | } |
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