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root/OpenMD/branches/development/src/applications/staticProps/GofRAngle.cpp
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Comparing branches/development/src/applications/staticProps/GofRAngle.cpp (file contents):
Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 70 | Line 70 | namespace OpenMD {
70      }
71    }
72  
73 <  void GofRAngle::initalizeHistogram() {
73 >  void GofRAngle::initializeHistogram() {
74      npairs_ = 0;
75      for (unsigned int i = 0; i < histogram_.size(); ++i){
76        std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
# Line 109 | Line 109 | namespace OpenMD {
109        currentSnapshot_->wrapVector(r12);
110  
111      RealType distance = r12.length();
112 <    int whichRBin = distance / deltaR_;
112 >    int whichRBin = int(distance / deltaR_);
113  
114      if (distance <= len_) {
115  
116        RealType cosAngle = evaluateAngle(sd1, sd2);
117        RealType halfBin = (nAngleBins_ - 1) * 0.5;
118 <      int whichThetaBin = halfBin * (cosAngle + 1.0);
118 >      int whichThetaBin = int(halfBin * (cosAngle + 1.0));
119        ++histogram_[whichRBin][whichThetaBin];
120          
121        ++npairs_;
# Line 131 | Line 131 | namespace OpenMD {
131        rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n";
132        rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n";
133        for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
134 <        RealType r = deltaR_ * (i + 0.5);
134 >        // RealType r = deltaR_ * (i + 0.5);
135  
136          for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) {
137 <          RealType 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  

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