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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 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1796 by gezelter, Mon Sep 10 18:38:44 2012 UTC

# Line 72 | Line 72 | namespace OpenMD {
72      }
73    }
74  
75 <  void GofAngle2::initalizeHistogram() {
75 >  void GofAngle2::initializeHistogram() {
76      npairs_ = 0;
77      for (unsigned int i = 0; i < histogram_.size(); ++i)
78        std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
# Line 108 | Line 108 | namespace OpenMD {
108      RealType cosAngle2 = dot(dipole1, dipole2);
109  
110      RealType halfBin = (nAngleBins_ - 1) * 0.5;
111 <    int angleBin1 = halfBin * (cosAngle1 + 1.0);
112 <    int angleBin2 = halfBin * (cosAngle2 + 1.0);
111 >    int angleBin1 = int(halfBin * (cosAngle1 + 1.0));
112 >    int angleBin2 = int(halfBin * (cosAngle2 + 1.0));
113  
114      ++histogram_[angleBin1][angleBin2];    
115      ++npairs_;
# Line 123 | Line 123 | namespace OpenMD {
123        rdfStream << "selection2: (" << selectionScript2_ << ")\n";
124        rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
125        for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
126 <        RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
127 <
126 >        // RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
127 >        
128          for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) {
129 <          RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
129 >          // RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_;
130            rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t";
131          }
132  

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