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root/OpenMD/branches/development/src/applications/staticProps/BondAngleDistribution.cpp
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Comparing branches/development/src/applications/staticProps/BondAngleDistribution.cpp (file contents):
Revision 1767 by gezelter, Fri Jul 6 22:01:58 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   * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41   *  Created by J. Daniel Gezelter on 07/27/07.
# Line 81 | Line 81 | namespace OpenMD {
81      histogram_.clear();
82    }
83    
84 <  void BondAngleDistribution::initalizeHistogram() {
84 >  void BondAngleDistribution::initializeHistogram() {
85      for (int bin = 0; bin < nBins_; bin++) {      
86        histogram_[bin] = 0;
87      }
# Line 181 | Line 181 | namespace OpenMD {
181                if (theta > 180.0){
182                  theta = 360.0 - theta;
183                }
184 <              int whichBin = theta/deltaTheta_;
184 >              int whichBin = int(theta/deltaTheta_);
185                
186                histogram_[whichBin] += 2;
187              }

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