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root/OpenMD/trunk/src/applications/staticProps/TwoDGofR.cpp
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Comparing trunk/src/applications/staticProps/TwoDGofR.cpp (file contents):
Revision 1454 by gezelter, Wed Jun 23 19:25:02 2010 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).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
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   */
42  
43   #include <algorithm>
# Line 64 | Line 65 | namespace OpenMD {
65      std::fill(avgTwoDGofR_.begin(), avgTwoDGofR_.end(), 0.0);    
66    }
67  
68 <  void TwoDGofR::initalizeHistogram() {
68 >  void TwoDGofR::initializeHistogram() {
69      std::fill(histogram_.begin(), histogram_.end(), 0);
70    }
71  
# Line 80 | Line 81 | namespace OpenMD {
81      RealType pairDensity = nPairs /volume * 2.0;
82      RealType pairConstant = (NumericConstant::PI * pairDensity);
83  
84 <    for(int i = 0 ; i < histogram_.size(); ++i){
84 >    for(unsigned int i = 0 ; i < histogram_.size(); ++i){
85  
86        RealType rLower = i * deltaR_;
87        RealType rUpper = rLower + deltaR_;
# Line 107 | Line 108 | namespace OpenMD {
108      RealType distance = sqrt(r12.x()*r12.x() + r12.y()*r12.y());
109  
110      if (distance < len_) {
111 <      int whichBin = distance / deltaR_;
111 >      int whichBin = int(distance / deltaR_);
112        histogram_[whichBin] += 2;
113      }
114    }
# Line 120 | Line 121 | namespace OpenMD {
121        rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
122        rdfStream << "selection2: (" << selectionScript2_ << ")\n";
123        rdfStream << "#r\tcorrValue\n";
124 <      for (int i = 0; i < avgTwoDGofR_.size(); ++i) {
124 >      for (unsigned int i = 0; i < avgTwoDGofR_.size(); ++i) {
125          RealType r = deltaR_ * (i + 0.5);
126          rdfStream << r << "\t" << avgTwoDGofR_[i]/nProcessed_ << "\n";
127        }

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