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root/OpenMD/trunk/src/applications/staticProps/GofRAngle.cpp
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Comparing trunk/src/applications/staticProps/GofRAngle.cpp (file contents):
Revision 354 by tim, Wed Feb 16 20:30:50 2005 UTC vs.
Revision 373 by tim, Mon Feb 21 16:57:22 2005 UTC

# Line 105 | 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 127 | 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 148 | 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);
# Line 158 | Line 162 | double GofROmega::evaluateAngle(StuntDouble* sd1, Stun
162  
163   double GofROmega::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
164      Vector3d v1 = sd1->getElectroFrame().getColumn(2);
165 <    Vector3d v2 = sd1->getElectroFrame().getColumn(2);    
165 >    Vector3d v2 = sd2->getElectroFrame().getColumn(2);    
166      v1.normalize();
167      v2.normalize();
168      return dot(v1, v2);

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