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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 310 by tim, Thu Feb 10 18:14:03 2005 UTC vs.
Revision 354 by tim, Wed Feb 16 20:30:50 2005 UTC

# Line 46 | Line 46 | namespace oopse {
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 68 | Line 78 | void GofRAngle::processHistogram() {
78  
79   void GofRAngle::processHistogram() {
80  
81 +    int nPairs = getNPairs();
82      double volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
83 <    double pairDensity = npairs_ /volume;
84 <    double pairConstant = ( 4.0 * PI * pairDensity ) / 3.0;
83 >    double pairDensity = nPairs /volume;
84 >    double pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
85  
86      for(int i = 0 ; i < histogram_.size(); ++i){
87  
# Line 100 | Line 111 | void GofRAngle::collectHistogram(StuntDouble* sd1, Stu
111      double distance = r12.length();
112      int whichRBin = distance / deltaR_;
113  
114 <    
115 <    double cosAngle = evaluateAngle(sd1, sd2);
116 <    double halfBin = (nAngleBins_ - 1) * 0.5;
117 <    int whichThetaBin = halfBin * (cosAngle + 1.0)
118 <    ++histogram_[whichRBin][whichThetaBin];
119 <    
120 <    ++npairs_;
114 >    if (distance <= len_) {
115 >        double cosAngle = evaluateAngle(sd1, sd2);
116 >        double halfBin = (nAngleBins_ - 1) * 0.5;
117 >        int whichThetaBin = halfBin * (cosAngle + 1.0);
118 >        ++histogram_[whichRBin][whichThetaBin];
119 >        
120 >        ++npairs_;
121 >    }
122   }
123  
124   void GofRAngle::writeRdf() {
# Line 139 | Line 151 | double GofRTheta::evaluateAngle(StuntDouble* sd1, Stun
151      Vector3d r12 = pos1 - pos2;
152      currentSnapshot_->wrapVector(r12);
153      r12.normalize();
154 <    Vector3d dipole = sd1->getElectroFrame().getColumn(2)£»
154 >    Vector3d dipole = sd1->getElectroFrame().getColumn(2);
155      dipole.normalize();    
156 <    return dot();
156 >    return dot(r12, dipole);
157   }
158  
159   double GofROmega::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
160      Vector3d v1 = sd1->getElectroFrame().getColumn(2);
161      Vector3d v2 = sd1->getElectroFrame().getColumn(2);    
162 +    v1.normalize();
163 +    v2.normalize();
164 +    return dot(v1, v2);
165   }
166  
167  

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