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root/OpenMD/trunk/src/applications/staticProps/GofAngle2.cpp
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Comparing trunk/src/applications/staticProps/GofAngle2.cpp (file contents):
Revision 353 by tim, Wed Feb 16 19:36:30 2005 UTC vs.
Revision 360 by tim, Thu Feb 17 16:21:07 2005 UTC

# Line 46 | Line 46 | namespace oopse {
46  
47   namespace oopse {
48  
49 < GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2)
50 <    : RadialDistrFunc(info, filename, sele1, sele2){
51 <    setOutputName(getPrefix(filename) + ".gfotw");
49 > GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1,
50 >    const std::string& sele2, int nangleBins)
51 >    : RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins) {
52  
53 +    setOutputName(getPrefix(filename) + ".gto");
54 +
55 +    deltaCosAngle_ = 2.0 / nAngleBins_;
56 +
57 +    histogram_.resize(nAngleBins_);
58 +    avgGofr_.resize(nAngleBins_);
59 +    for (int i = 0 ; i < nAngleBins_; ++i) {
60 +        histogram_[i].resize(nAngleBins_);
61 +        avgGofr_[i].resize(nAngleBins_);
62 +    }    
63 +
64   }
65  
66  
# Line 108 | Line 119 | void GofAngle2::writeRdf() {
119          rdfStream << "#radial distribution function\n";
120          rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
121          rdfStream << "selection2: (" << selectionScript2_ << ")\n";
122 <        rdfStream << "#r\tcorrValue\n";
122 >        rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
123          for (int i = 0; i < avgGofr_.size(); ++i) {
124              double cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
125  
126              for(int j = 0; j < avgGofr_[i].size(); ++j) {
127 <                double cosAngle2 = -1.0 + (i + 0.5)*deltaCosAngle_;
128 <                rdfStream << cosAngle1 << "\t" << cosAngle2 << "\t" << avgGofr_[i][j]/nProcessed_ << "\n";
127 >                double cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
128 >                rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
129              }
130 +
131 +            rdfStream << "\n";
132          }
133          
134      } else {
135  
136 <
136 >        sprintf(painCave.errMsg, "GofAngle2: unable to open %s\n", outputFilename_.c_str());
137 >        painCave.isFatal = 1;
138 >        simError();  
139      }
140  
141      rdfStream.close();

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