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Comparing branches/development/src/applications/staticProps/BondOrderParameter.cpp (file contents):
Revision 1601 by gezelter, Thu Aug 4 20:04:35 2011 UTC vs.
Revision 1794 by gezelter, Thu Sep 6 19:44:06 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 09/26/06.
42   *  @author  J. Daniel Gezelter
43   *  @version $Id$
# Line 135 | Line 135 | namespace OpenMD {
135      m2Max.clear();
136    }
137    
138 <  void BondOrderParameter::initalizeHistogram() {
138 >  void BondOrderParameter::initializeHistogram() {
139      for (int bin = 0; bin < nBins_; bin++) {
140        for (int l = 0; l <= lMax_; l++) {
141          Q_histogram_[std::make_pair(bin,l)] = 0;
# Line 157 | Line 157 | namespace OpenMD {
157      RealType costheta;
158      RealType phi;
159      RealType r;
160 –    RealType dist;
160      std::map<std::pair<int,int>,ComplexType> q;
161      std::vector<RealType> q_l;
162      std::vector<RealType> q2;
# Line 170 | Line 169 | namespace OpenMD {
169      std::vector<ComplexType> W_hat;
170      int nBonds, Nbonds;
171      SphericalHarmonic sphericalHarmonic;
172 <    int i, j;
172 >    int i;
173  
174      DumpReader reader(info_, dumpFilename_);    
175      int nFrames = reader.getNFrames();
# Line 284 | Line 283 | namespace OpenMD {
283              }
284            }
285            
286 <          w_hat[l] = w[l] / pow(q2[l], 1.5);
286 >          w_hat[l] = w[l] / pow(q2[l], RealType(1.5));
287          }
288  
289          collectHistogram(q_l, w_hat);
# Line 329 | Line 328 | namespace OpenMD {
328          }
329        }
330        
331 <      W_hat[l] = W[l] / pow(Q2[l], 1.5);
331 >      W_hat[l] = W[l] / pow(Q2[l], RealType(1.5));
332      }
333      
334      writeOrderParameter(Q, W_hat);    
# Line 340 | Line 339 | namespace OpenMD {
339  
340      for (int l = 0; l <= lMax_; l++) {
341        if (q[l] >= MinQ_ && q[l] < MaxQ_) {
342 <        int qbin = (q[l] - MinQ_) / deltaQ_;
342 >        int qbin = int((q[l] - MinQ_) / deltaQ_);
343          Q_histogram_[std::make_pair(qbin,l)] += 1;
344          Qcount_[l]++;      
345        } else {
# Line 354 | Line 353 | namespace OpenMD {
353  
354      for (int l = 0; l <= lMax_; l++) {
355        if (real(what[l]) >= MinW_ && real(what[l]) < MaxW_) {
356 <        int wbin = (real(what[l]) - MinW_) / deltaW_;
356 >        int wbin = int((real(what[l]) - MinW_) / deltaW_);
357          W_histogram_[std::make_pair(wbin,l)] += 1;
358          Wcount_[l]++;      
359        } else {

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