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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 307 by tim, Wed Feb 9 18:12:47 2005 UTC vs.
Revision 310 by tim, Thu Feb 10 18:14:03 2005 UTC

# Line 47 | Line 47 | GofR::GofR(SimInfo* info, const std::string& filename,
47   namespace oopse {
48  
49   GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len)
50 <    : RadialDistrFunc(info, filename, sele1, sele2, len){
50 >    : RadialDistrFunc(info, filename, sele1, sele2){
51  
52 <    histogram_.resize(nbins_);
53 <    avgGofr_.resize(nbins_);
52 >    deltaR_ = len_ /nRBins_;
53 >    
54 >    histogram_.resize(nRBins_);
55 >    avgGofr_.resize(nRBins_);
56   }
57  
58  
59   void GofR::preProcess() {
58 –    avgGofr_.resize(nbins_);
60      std::fill(avgGofr_.begin(), avgGofr_.end(), 0.0);    
61   }
62  
# Line 73 | Line 74 | void GofR::processHistogram() {
74  
75      for(int i = 0 ; i < histogram_.size(); ++i){
76  
77 <        double rLower = i * delta_;
78 <        double rUpper = rLower + delta_;
77 >        double rLower = i * deltaR_;
78 >        double rUpper = rLower + deltaR_;
79          double volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
80          double nIdeal = volSlice * pairConstant;
81  
# Line 96 | Line 97 | void GofR::collectHistogram(StuntDouble* sd1, StuntDou
97  
98      double distance = r12.length();
99  
100 <    int whichBin = distance / delta_;
101 <    histogram_[whichBin] ++;
102 <    npairs_++;
100 >    int whichBin = distance / deltaR_;
101 >    ++histogram_[whichBin];
102 >    ++npairs_;
103   }
104  
105  
# Line 110 | Line 111 | void GofR::writeRdf() {
111          rdfStream << "selection2: (" << selectionScript2_ << ")\n";
112          rdfStream << "#r\tcorrValue\n";
113          for (int i = 0; i < avgGofr_.size(); ++i) {
114 <            double r = delta_ * (i + 0.5);
114 >            double r = deltaR_ * (i + 0.5);
115              rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n";
116          }
117          

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