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root/OpenMD/trunk/src/applications/staticProps/GofAngle2.cpp
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Comparing trunk/src/applications/staticProps/GofAngle2.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 93 | Line 93 | namespace oopse {
93      Vector3d pos1 = sd1->getPos();
94      Vector3d pos2 = sd2->getPos();
95      Vector3d r12 = pos1 - pos2;
96 <    currentSnapshot_->wrapVector(r12);
96 >    if (usePeriodicBoundaryConditions_)
97 >      currentSnapshot_->wrapVector(r12);
98      Vector3d dipole1 = sd1->getElectroFrame().getColumn(2);
99      Vector3d dipole2 = sd2->getElectroFrame().getColumn(2);
100      
# Line 102 | Line 103 | namespace oopse {
103      dipole2.normalize();    
104      
105  
106 <    double cosAngle1 = dot(r12, dipole1);
107 <    double cosAngle2 = dot(dipole1, dipole2);
106 >    RealType cosAngle1 = dot(r12, dipole1);
107 >    RealType cosAngle2 = dot(dipole1, dipole2);
108  
109 <    double halfBin = (nAngleBins_ - 1) * 0.5;
109 >    RealType halfBin = (nAngleBins_ - 1) * 0.5;
110      int angleBin1 = halfBin * (cosAngle1 + 1.0);
111 <    int angleBin2 = halfBin * (cosAngle1 + 1.0);
111 >    int angleBin2 = halfBin * (cosAngle2 + 1.0);
112  
113 <    ++histogram_[angleBin1][angleBin1];    
113 >    ++histogram_[angleBin1][angleBin2];    
114      ++npairs_;
115    }
116  
# Line 121 | Line 122 | namespace oopse {
122        rdfStream << "selection2: (" << selectionScript2_ << ")\n";
123        rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
124        for (int i = 0; i < avgGofr_.size(); ++i) {
125 <        double cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
125 >        RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
126  
127          for(int j = 0; j < avgGofr_[i].size(); ++j) {
128 <          double cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
128 >          RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
129            rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
130          }
131  

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