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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 1994 by tim, Thu Feb 10 18:14:03 2005 UTC vs.
Revision 2037 by tim, Wed Feb 16 19:36:30 2005 UTC

# Line 68 | Line 68 | void GofRAngle::processHistogram() {
68  
69   void GofRAngle::processHistogram() {
70  
71 +    int nPairs = getNPairs();
72      double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
73 <    double pairDensity = npairs_ /volume;
74 <    double pairConstant = ( 4.0 * PI * pairDensity ) / 3.0;
73 >    double pairDensity = nPairs /volume;
74 >    double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
75  
76      for(int i = 0 ; i < histogram_.size(); ++i){
77  
# Line 100 | Line 101 | void GofRAngle::collectHistogram(StuntDouble* sd1, Stu
101      double distance = r12.length();
102      int whichRBin = distance / deltaR_;
103  
104 <    
105 <    double cosAngle = evaluateAngle(sd1, sd2);
106 <    double halfBin = (nAngleBins_ - 1) * 0.5;
107 <    int whichThetaBin = halfBin * (cosAngle + 1.0)
108 <    ++histogram_[whichRBin][whichThetaBin];
109 <    
110 <    ++npairs_;
104 >    if (distance <= len_) {
105 >        double cosAngle = evaluateAngle(sd1, sd2);
106 >        double halfBin = (nAngleBins_ - 1) * 0.5;
107 >        int whichThetaBin = halfBin * (cosAngle + 1.0);
108 >        ++histogram_[whichRBin][whichThetaBin];
109 >        
110 >        ++npairs_;
111 >    }
112   }
113  
114   void GofRAngle::writeRdf() {
# Line 139 | Line 141 | double GofRTheta::evaluateAngle(StuntDouble* sd1, Stun
141      Vector3d r12 = pos1 - pos2;
142      currentSnapshot_->wrapVector(r12);
143      r12.normalize();
144 <    Vector3d dipole = sd1->getElectroFrame().getColumn(2)£»
144 >    Vector3d dipole = sd1->getElectroFrame().getColumn(2);
145      dipole.normalize();    
146 <    return dot();
146 >    return dot(r12, dipole);
147   }
148  
149   double GofROmega::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
150      Vector3d v1 = sd1->getElectroFrame().getColumn(2);
151      Vector3d v2 = sd1->getElectroFrame().getColumn(2);    
152 +    v1.normalize();
153 +    v2.normalize();
154 +    return dot(v1, v2);
155   }
156  
157  

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