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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 347 by tim, Tue Feb 15 17:11:35 2005 UTC

# Line 46 | Line 46 | namespace oopse {
46  
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){
49 > GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2)
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 >    setOutputName(getPrefix(filename) + ".gr");
58   }
59  
60  
61   void GofR::preProcess() {
58 –    avgGofr_.resize(nbins_);
62      std::fill(avgGofr_.begin(), avgGofr_.end(), 0.0);    
63   }
64  
# Line 67 | Line 70 | void GofR::processHistogram() {
70  
71   void GofR::processHistogram() {
72  
73 +    int nRealPairs = getNRealPairs();
74      double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
75 <    double pairDensity = npairs_ /volume;
76 <    double pairConstant = ( 4.0 * PI * pairDensity ) / 3.0;
75 >    double pairDensity = nRealPairs /volume;
76 >    double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
77  
78      for(int i = 0 ; i < histogram_.size(); ++i){
79  
80 <        double rLower = i * delta_;
81 <        double rUpper = rLower + delta_;
80 >        double rLower = i * deltaR_;
81 >        double rUpper = rLower + deltaR_;
82          double volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
83          double nIdeal = volSlice * pairConstant;
84  
# Line 96 | Line 100 | void GofR::collectHistogram(StuntDouble* sd1, StuntDou
100  
101      double distance = r12.length();
102  
103 <    int whichBin = distance / delta_;
104 <    histogram_[whichBin] ++;
105 <    npairs_++;
103 >    if (distance < len_) {
104 >        int whichBin = distance / deltaR_;
105 >        ++histogram_[whichBin];
106 >        ++npairs_;
107 >    }
108   }
109  
110  
# Line 110 | Line 116 | void GofR::writeRdf() {
116          rdfStream << "selection2: (" << selectionScript2_ << ")\n";
117          rdfStream << "#r\tcorrValue\n";
118          for (int i = 0; i < avgGofr_.size(); ++i) {
119 <            double r = delta_ * (i + 0.5);
119 >            double r = deltaR_ * (i + 0.5);
120              rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n";
121          }
122          

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