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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 1054 by gezelter, Tue Sep 26 16:08:44 2006 UTC vs.
Revision 1090 by gezelter, Fri Nov 3 22:02:55 2006 UTC

# Line 43 | Line 43
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 $
46 > *  @version $Id: BondOrderParameter.cpp,v 1.20 2006-11-03 22:02:55 gezelter Exp $
47   *
48   */
49  
# Line 230 | Line 230 | namespace oopse {
230              if (atom->getGlobalIndex() != myIndex) {
231  
232                vec = sd->getPos() - atom->getPos();      
233 <              currentSnapshot_->wrapVector(vec);
233 >
234 >              if (usePeriodicBoundaryConditions_)
235 >                currentSnapshot_->wrapVector(vec);
236                
237                // Calculate "bonds" and build Q_lm(r) where
238                //      Q_lm = Y_lm(theta(r),phi(r))                
# Line 396 | Line 398 | namespace oopse {
398          RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;              
399          osq << Qval;
400          for (int l = 0; l <= lMax_; l++) {
401 <          osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)] /
401 >          osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)]*deltaQ_/
402              (RealType)Qcount_[l];
403          }
404          osq << "\n";
# Line 418 | Line 420 | namespace oopse {
420        osw << "# selection: (" << selectionScript_ << ")\n";
421        osw << "# \n";
422        for (int l = 0; l <= lMax_; l++) {
423 <        osw << "# <W_" << l << ">: " << real(What[l]) << "\n";
423 >        osw << "# <W_" << l << ">: " << real(What[l]) << "\t" << imag(What[l]) << "\n";
424        }
425        // Normalize by number of frames and write it out:
426        for (int i = 0; i < nBins_; ++i) {
427          RealType Wval = MinW_ + (i + 0.5) * deltaW_;              
428          osw << Wval;
429          for (int l = 0; l <= lMax_; l++) {
430 <          osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)] /
430 >          osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)]*deltaW_/
431              (RealType)Wcount_[l];
432          }
433          osw << "\n";

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