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root/group/trunk/OOPSE-4/src/applications/staticProps/GofR.cpp
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Comparing trunk/OOPSE-4/src/applications/staticProps/GofR.cpp (file contents):
Revision 2045 by tim, Thu Feb 17 18:30:54 2005 UTC vs.
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC

# Line 46 | Line 46 | GofR::GofR(SimInfo* info, const std::string& filename,
46  
47   namespace oopse {
48  
49 < GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins)
49 >  GofR::GofR(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins)
50      : RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins){
51  
52 <    deltaR_ = len_ /nRBins_;
52 >      deltaR_ = len_ /nRBins_;
53      
54 <    histogram_.resize(nRBins_);
55 <    avgGofr_.resize(nRBins_);
54 >      histogram_.resize(nRBins_);
55 >      avgGofr_.resize(nRBins_);
56  
57 <    setOutputName(getPrefix(filename) + ".gofr");
58 < }
57 >      setOutputName(getPrefix(filename) + ".gofr");
58 >    }
59  
60  
61 < void GofR::preProcess() {
61 >  void GofR::preProcess() {
62      std::fill(avgGofr_.begin(), avgGofr_.end(), 0.0);    
63 < }
63 >  }
64  
65 < void GofR::initalizeHistogram() {
65 >  void GofR::initalizeHistogram() {
66      std::fill(histogram_.begin(), histogram_.end(), 0);
67 < }
67 >  }
68  
69  
70 < void GofR::processHistogram() {
70 >  void GofR::processHistogram() {
71  
72      int nPairs = getNPairs();
73      double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
# Line 76 | Line 76 | void GofR::processHistogram() {
76  
77      for(int i = 0 ; i < histogram_.size(); ++i){
78  
79 <        double rLower = i * deltaR_;
80 <        double rUpper = rLower + deltaR_;
81 <        double volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
82 <        double nIdeal = volSlice * pairConstant;
79 >      double rLower = i * deltaR_;
80 >      double rUpper = rLower + deltaR_;
81 >      double volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
82 >      double nIdeal = volSlice * pairConstant;
83  
84 <        avgGofr_[i] += histogram_[i] / nIdeal;    
84 >      avgGofr_[i] += histogram_[i] / nIdeal;    
85      }
86  
87 < }
87 >  }
88  
89 < void GofR::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {
89 >  void GofR::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {
90  
91      if (sd1 == sd2) {
92 <        return;
92 >      return;
93      }
94      
95      Vector3d pos1 = sd1->getPos();
# Line 100 | Line 100 | void GofR::collectHistogram(StuntDouble* sd1, StuntDou
100      double distance = r12.length();
101  
102      if (distance < len_) {
103 <        int whichBin = distance / deltaR_;
104 <        histogram_[whichBin] += 2;
103 >      int whichBin = distance / deltaR_;
104 >      histogram_[whichBin] += 2;
105      }
106 < }
106 >  }
107  
108  
109 < void GofR::writeRdf() {
109 >  void GofR::writeRdf() {
110      std::ofstream rdfStream(outputFilename_.c_str());
111      if (rdfStream.is_open()) {
112 <        rdfStream << "#radial distribution function\n";
113 <        rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
114 <        rdfStream << "selection2: (" << selectionScript2_ << ")\n";
115 <        rdfStream << "#r\tcorrValue\n";
116 <        for (int i = 0; i < avgGofr_.size(); ++i) {
117 <            double r = deltaR_ * (i + 0.5);
118 <            rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n";
119 <        }
112 >      rdfStream << "#radial distribution function\n";
113 >      rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
114 >      rdfStream << "selection2: (" << selectionScript2_ << ")\n";
115 >      rdfStream << "#r\tcorrValue\n";
116 >      for (int i = 0; i < avgGofr_.size(); ++i) {
117 >        double r = deltaR_ * (i + 0.5);
118 >        rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n";
119 >      }
120          
121      } else {
122  
123 <        sprintf(painCave.errMsg, "GofR: unable to open %s\n", outputFilename_.c_str());
124 <        painCave.isFatal = 1;
125 <        simError();  
123 >      sprintf(painCave.errMsg, "GofR: unable to open %s\n", outputFilename_.c_str());
124 >      painCave.isFatal = 1;
125 >      simError();  
126      }
127  
128      rdfStream.close();
129 < }
129 >  }
130  
131   }
132  

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