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root/group/trunk/OOPSE-4/src/applications/staticProps/GofRAngle.cpp
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Comparing trunk/OOPSE-4/src/applications/staticProps/GofRAngle.cpp (file contents):
Revision 2037 by tim, Wed Feb 16 19:36:30 2005 UTC vs.
Revision 2045 by tim, Thu Feb 17 18:30:54 2005 UTC

# Line 46 | Line 46 | GofRAngle::GofRAngle(SimInfo* info, const std::string&
46  
47   namespace oopse {
48  
49 < GofRAngle::GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2)
50 <    : RadialDistrFunc(info, filename, sele1, sele2){
49 > GofRAngle::GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1,
50 >    const std::string& sele2, double len, int nrbins, int nangleBins)
51 >    : RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins), nAngleBins_(nangleBins){
52  
53 +    deltaR_ = len_ /nRBins_;            
54 +    deltaCosAngle_ = 2.0 / nAngleBins_;    
55 +
56 +    histogram_.resize(nRBins_);
57 +    avgGofr_.resize(nRBins_);
58 +    for (int i = 0 ; i < nRBins_; ++i) {
59 +        histogram_[i].resize(nAngleBins_);
60 +        avgGofr_[i].resize(nAngleBins_);
61 +    }
62   }
63  
64  
# Line 95 | Line 105 | void GofRAngle::collectHistogram(StuntDouble* sd1, Stu
105      
106      Vector3d pos1 = sd1->getPos();
107      Vector3d pos2 = sd2->getPos();
108 <    Vector3d r12 = pos1 - pos2;
108 >    Vector3d r12 = pos2 - pos1;
109      currentSnapshot_->wrapVector(r12);
110  
111      double distance = r12.length();
# Line 117 | Line 127 | void GofRAngle::writeRdf() {
127          rdfStream << "#radial distribution function\n";
128          rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
129          rdfStream << "selection2: (" << selectionScript2_ << ")\n";
130 <        rdfStream << "#r\tcorrValue\n";
130 >        rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n";
131 >        rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
132          for (int i = 0; i < avgGofr_.size(); ++i) {
133              double r = deltaR_ * (i + 0.5);
134  
135              for(int j = 0; j < avgGofr_[i].size(); ++j) {
136 <                double cosAngle = -1.0 + (i + 0.5)*deltaCosAngle_;
137 <                rdfStream << r << "\t" << cosAngle << "\t" << avgGofr_[i][j]/nProcessed_ << "\n";
136 >                double cosAngle = -1.0 + (j + 0.5)*deltaCosAngle_;
137 >                rdfStream << avgGofr_[i][j]/nProcessed_ << "\t";
138              }
139 +
140 +            rdfStream << "\n";
141          }
142          
143      } else {
144 <
145 <
144 >        sprintf(painCave.errMsg, "GofRAngle: unable to open %s\n", outputFilename_.c_str());
145 >        painCave.isFatal = 1;
146 >        simError();  
147      }
148  
149      rdfStream.close();
# Line 138 | Line 152 | double GofRTheta::evaluateAngle(StuntDouble* sd1, Stun
152   double GofRTheta::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
153      Vector3d pos1 = sd1->getPos();
154      Vector3d pos2 = sd2->getPos();
155 <    Vector3d r12 = pos1 - pos2;
155 >    Vector3d r12 = pos2 - pos1;
156      currentSnapshot_->wrapVector(r12);
157      r12.normalize();
158      Vector3d dipole = sd1->getElectroFrame().getColumn(2);

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