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root/OpenMD/trunk/src/applications/staticProps/BondOrderParameter.cpp
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Comparing trunk/src/applications/staticProps/BondOrderParameter.cpp (file contents):
Revision 1785 by jmichalk, Wed Aug 22 18:43:27 2012 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 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 09/26/06.
# Line 53 | Line 53 | namespace OpenMD {
53  
54   using namespace MATPACK;
55   namespace OpenMD {
56 <
56 >  
57    BondOrderParameter::BondOrderParameter(SimInfo* info,
58                                           const std::string& filename,
59                                           const std::string& sele,
60 <                                         double rCut, int nbins) : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info){
60 >                                         double rCut, int nbins)
61 >    : StaticAnalyser(info, filename), selectionScript_(sele), seleMan_(info),
62 >      evaluator_(info) {
63      
64      setOutputName(getPrefix(filename) + ".bo");
65  
# Line 341 | Line 343 | namespace OpenMD {
343  
344      for (int l = 0; l <= lMax_; l++) {
345        if (q[l] >= MinQ_ && q[l] < MaxQ_) {
346 <        int qbin = (q[l] - MinQ_) / deltaQ_;
346 >        int qbin = int((q[l] - MinQ_) / deltaQ_);
347          Q_histogram_[std::make_pair(qbin,l)] += 1;
348          Qcount_[l]++;      
349        } else {
# Line 355 | Line 357 | namespace OpenMD {
357  
358      for (int l = 0; l <= lMax_; l++) {
359        if (real(what[l]) >= MinW_ && real(what[l]) < MaxW_) {
360 <        int wbin = (real(what[l]) - MinW_) / deltaW_;
360 >        int wbin = int((real(what[l]) - MinW_) / deltaW_);
361          W_histogram_[std::make_pair(wbin,l)] += 1;
362          Wcount_[l]++;      
363        } else {

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