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root/group/trunk/OOPSE-4/src/applications/staticProps/BondOrderParameter.cpp
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Comparing trunk/OOPSE-4/src/applications/staticProps/BondOrderParameter.cpp (file contents):
Revision 3024 by gezelter, Tue Sep 26 14:33:56 2006 UTC vs.
Revision 3026 by gezelter, Tue Sep 26 16:08:44 2006 UTC

# Line 37 | Line 37
37   * arising out of the use of or inability to use software, even if the
38   * University of Notre Dame has been advised of the possibility of
39   * such damages.
40 + *
41 + *  BondOrderParameter.cpp
42 + *  OOPSE-4
43 + *
44 + *  Created by J. Daniel Gezelter on 09/26/06.
45 + *  @author  J. Daniel Gezelter
46 + *  @version $Id: BondOrderParameter.cpp,v 1.18 2006-09-26 16:08:44 gezelter Exp $
47 + *
48   */
41 –
42 –
43 – /* Creates orientational bond order parameters as outlined by
44 – *     Bond-orientaional order in liquids and glasses, Steinhart,Nelson,Ronchetti
45 – *     Phys Rev B, 28,784,1983
46 – *
47 – */
49  
50   #include "applications/staticProps/BondOrderParameter.hpp"
51   #include "utils/simError.h"
# Line 118 | Line 119 | namespace oopse {
119          }
120        }
121      }
122 +    delete [] THRCOF;
123 +    THRCOF = NULL;
124    }
125    
126    BondOrderParameter::~BondOrderParameter() {
127      Q_histogram_.clear();
128      W_histogram_.clear();
129 +    for (int l = 0; l <= lMax_; l++) {
130 +      for (int m = -l; m <= l; m++) {
131 +        w3j[std::make_pair(l,m)].clear();
132 +      }
133 +    }
134 +    w3j.clear();
135 +    m2Min.clear();
136 +    m2Max.clear();
137    }
138 <
138 >  
139    void BondOrderParameter::initalizeHistogram() {
140      for (int bin = 0; bin < nBins_; bin++) {
141        for (int l = 0; l <= lMax_; l++) {
# Line 385 | Line 396 | namespace oopse {
396          RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;              
397          osq << Qval;
398          for (int l = 0; l <= lMax_; l++) {
399 <          osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)] / (RealType)Qcount_[l];
399 >          osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)] /
400 >            (RealType)Qcount_[l];
401          }
402          osq << "\n";
403        }
# Line 413 | Line 425 | namespace oopse {
425          RealType Wval = MinW_ + (i + 0.5) * deltaW_;              
426          osw << Wval;
427          for (int l = 0; l <= lMax_; l++) {
428 <          osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)] / (RealType)Wcount_[l];
428 >          osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)] /
429 >            (RealType)Wcount_[l];
430          }
431          osw << "\n";
432        }

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