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root/OpenMD/trunk/src/applications/staticProps/BondAngleDistribution.cpp
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Comparing trunk/src/applications/staticProps/BondAngleDistribution.cpp (file contents):
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
Revision 1785 by jmichalk, Wed Aug 22 18:43:27 2012 UTC

# Line 36 | Line 36
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).                        
40 < *
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.
42   *  @author  J. Daniel Gezelter
43   *  @version $Id$
# 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 99 | Line 99 | namespace OpenMD {
99      Vector3d vec;
100      std::vector<Vector3d> bondvec;
101      std::vector<RealType> bonddist;
102 <    RealType costheta;
103 <    RealType r;
104 <    RealType dist;
102 >    RealType r;    
103 >    int nBonds;    
104 >    int i;
105      
106 –    int nBonds;
107 –    
108 –    int i, j;
109 –    
106      DumpReader reader(info_, dumpFilename_);    
107      int nFrames = reader.getNFrames();
108      frameCounter_ = 0;

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