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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 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1078 by gezelter, Wed Oct 18 21:58:48 2006 UTC

# Line 47 | Line 47 | namespace oopse {
47   namespace oopse {
48  
49    GofRAngle::GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1,
50 <                       const std::string& sele2, double len, int nrbins, int nangleBins)
50 >                       const std::string& sele2, RealType len, int nrbins, int nangleBins)
51      : RadialDistrFunc(info, filename, sele1, sele2), len_(len), nRBins_(nrbins), nAngleBins_(nangleBins){
52  
53        deltaR_ = len_ /nRBins_;            
# Line 79 | Line 79 | namespace oopse {
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 * NumericConstant::PI * pairDensity ) / 3.0;
82 >    RealType volume = info_->getSnapshotManager()->getCurrentSnapshot()->getVolume();
83 >    RealType pairDensity = nPairs /volume;
84 >    RealType pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0;
85  
86      for(int i = 0 ; i < histogram_.size(); ++i){
87  
88 <      double rLower = i * deltaR_;
89 <      double rUpper = rLower + deltaR_;
90 <      double volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
91 <      double nIdeal = volSlice * pairConstant;
88 >      RealType rLower = i * deltaR_;
89 >      RealType rUpper = rLower + deltaR_;
90 >      RealType volSlice = ( rUpper * rUpper * rUpper ) - ( rLower * rLower * rLower );
91 >      RealType nIdeal = volSlice * pairConstant;
92  
93        for (int j = 0; j < histogram_[i].size(); ++j){
94          avgGofr_[i][j] += histogram_[i][j] / nIdeal;    
# Line 106 | Line 106 | namespace oopse {
106      Vector3d pos1 = sd1->getPos();
107      Vector3d pos2 = sd2->getPos();
108      Vector3d r12 = pos2 - pos1;
109 <    currentSnapshot_->wrapVector(r12);
109 >    if (usePeriodicBoundaryConditions_)
110 >      currentSnapshot_->wrapVector(r12);
111  
112 <    double distance = r12.length();
112 >    RealType distance = r12.length();
113      int whichRBin = distance / deltaR_;
114  
115      if (distance <= len_) {
116 <      double cosAngle = evaluateAngle(sd1, sd2);
117 <      double halfBin = (nAngleBins_ - 1) * 0.5;
116 >      RealType cosAngle = evaluateAngle(sd1, sd2);
117 >      RealType halfBin = (nAngleBins_ - 1) * 0.5;
118        int whichThetaBin = halfBin * (cosAngle + 1.0);
119        ++histogram_[whichRBin][whichThetaBin];
120          
# Line 130 | Line 131 | namespace oopse {
131        rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n";
132        rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
133        for (int i = 0; i < avgGofr_.size(); ++i) {
134 <        double r = deltaR_ * (i + 0.5);
134 >        RealType r = deltaR_ * (i + 0.5);
135  
136          for(int j = 0; j < avgGofr_[i].size(); ++j) {
137 <          double cosAngle = -1.0 + (j + 0.5)*deltaCosAngle_;
137 >          RealType cosAngle = -1.0 + (j + 0.5)*deltaCosAngle_;
138            rdfStream << avgGofr_[i][j]/nProcessed_ << "\t";
139          }
140  
# Line 149 | Line 150 | namespace oopse {
150      rdfStream.close();
151    }
152  
153 <  double GofRTheta::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
153 >  RealType GofRTheta::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
154      Vector3d pos1 = sd1->getPos();
155      Vector3d pos2 = sd2->getPos();
156      Vector3d r12 = pos2 - pos1;
157 <    currentSnapshot_->wrapVector(r12);
157 >    
158 >    if (usePeriodicBoundaryConditions_)
159 >      currentSnapshot_->wrapVector(r12);
160 >
161      r12.normalize();
162      Vector3d dipole = sd1->getElectroFrame().getColumn(2);
163      dipole.normalize();    
164      return dot(r12, dipole);
165    }
166  
167 <  double GofROmega::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
167 >  RealType GofROmega::evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) {
168      Vector3d v1 = sd1->getElectroFrame().getColumn(2);
169      Vector3d v2 = sd2->getElectroFrame().getColumn(2);    
170      v1.normalize();

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