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root/OpenMD/trunk/src/applications/staticProps/GofR.cpp
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Comparing trunk/src/applications/staticProps/GofR.cpp (file contents):
Revision 328 by tim, Sun Feb 13 20:36:24 2005 UTC vs.
Revision 353 by tim, Wed Feb 16 19:36:30 2005 UTC

# Line 54 | Line 54 | GofR::GofR(SimInfo* info, const std::string& filename,
54      histogram_.resize(nRBins_);
55      avgGofr_.resize(nRBins_);
56  
57 <    setOutputName(getPrefix(filename) + ".gr");
57 >    setOutputName(getPrefix(filename) + ".gofr");
58   }
59  
60  
# Line 63 | Line 63 | void GofR::initalizeHistogram() {
63   }
64  
65   void GofR::initalizeHistogram() {
66 –    npairs_ = 0;
66      std::fill(histogram_.begin(), histogram_.end(), 0);
67   }
68  
69  
70   void GofR::processHistogram() {
71  
72 +    int nPairs = getNPairs();
73      double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
74 <    double pairDensity = npairs_ /volume;
74 >    double pairDensity = nPairs /volume * 2.0;
75      double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
76  
77      for(int i = 0 ; i < histogram_.size(); ++i){
# Line 101 | Line 101 | void GofR::collectHistogram(StuntDouble* sd1, StuntDou
101  
102      if (distance < len_) {
103          int whichBin = distance / deltaR_;
104 <        ++histogram_[whichBin];
105 <        ++npairs_;
104 >        histogram_[whichBin] += 2;
105      }
106   }
107  

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