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Comparing trunk/src/applications/staticProps/BondAngleDistribution.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 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).                        
40 < *
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.
42   *  @author  J. Daniel Gezelter
43 < *  @version $Id: BondAngleDistribution.cpp,v 1.2 2009-11-25 20:01:59 gezelter Exp $
43 > *  @version $Id$
44   *
45   */
46  
# Line 50 | Line 50
50   #include "primitives/Molecule.hpp"
51   #include "utils/NumericConstant.hpp"
52  
53 + using namespace std;
54   namespace OpenMD {
55  
56    BondAngleDistribution::BondAngleDistribution(SimInfo* info,
57 <                                              const std::string& filename,
58 <                                              const std::string& sele,
59 <                                              double rCut, int nbins) : StaticAnalyser(info, filename),
60 <                                              selectionScript_(sele),
61 <                                                                evaluator_(info), seleMan_(info){
57 >                                               const string& filename,
58 >                                               const string& sele,
59 >                                               double rCut, int nbins)
60 >  : StaticAnalyser(info, filename), selectionScript_(sele),  evaluator_(info),
61 >    seleMan_(info) {
62      
63      setOutputName(getPrefix(filename) + ".bad");
64      
# Line 81 | Line 82 | namespace OpenMD {
82      histogram_.clear();
83    }
84    
85 <  void BondAngleDistribution::initalizeHistogram() {
85 >  void BondAngleDistribution::initializeHistogram() {
86      for (int bin = 0; bin < nBins_; bin++) {      
87        histogram_[bin] = 0;
88      }
# Line 98 | Line 99 | namespace OpenMD {
99      StuntDouble* sd;
100      Vector3d vec;
101      std::vector<Vector3d> bondvec;
102 <    std::vector<RealType> bonddist;
103 <    RealType costheta;
104 <    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;
# Line 185 | 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              }

Comparing trunk/src/applications/staticProps/BondAngleDistribution.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

# Line 0 | Line 1
1 + Author Id Revision Date

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