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root/OpenMD/trunk/src/applications/staticProps/GofRZ.cpp
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Comparing trunk/src/applications/staticProps/GofRZ.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 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 GofRZ::initalizeHistogram() {
73 >  void GofRZ::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  
110      RealType distance = sqrt(pow(r12.x(), 2) + pow(r12.y(), 2));
111  
112 <    int whichRBin = distance / deltaR_;
112 >    int whichRBin = int(distance / deltaR_);
113  
114      if (distance <= len_) {
115      
116        RealType Z = fabs(r12.z());
117  
118        if (Z <= zLen_) {
119 <        int whichZBin = Z / deltaZ_;
119 >        int whichZBin = int(Z / deltaZ_);
120                
121          ++histogram_[whichRBin][whichZBin];        
122          ++npairs_;
# Line 133 | Line 133 | namespace OpenMD {
133        rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n";
134        rdfStream << "#nZBins =" << nZBins_ << "\t deltaZ = " << deltaZ_ << "\n";
135        for (unsigned int i = 0; i < avgGofr_.size(); ++i) {
136 <        RealType r = deltaR_ * (i + 0.5);
136 >        // RealType r = deltaR_ * (i + 0.5);
137  
138          for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) {
139 <          RealType z = deltaZ_ * (j + 0.5);
139 >          // RealType z = deltaZ_ * (j + 0.5);
140            rdfStream << avgGofr_[i][j]/nProcessed_ << "\t";
141          }
142  

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