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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 1090 by gezelter, Fri Nov 3 22:02:55 2006 UTC vs.
Revision 1094 by gezelter, Tue Nov 21 20:44:54 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 1.20 2006-11-03 22:02:55 gezelter Exp $
46 > *  @version $Id: BondOrderParameter.cpp,v 1.21 2006-11-21 20:44:54 gezelter Exp $
47   *
48   */
49  
# Line 186 | Line 186 | namespace oopse {
186      Q.resize(lMax_+1);
187      W.resize(lMax_+1);
188      W_hat.resize(lMax_+1);
189 +    Nbonds = 0;
190  
191      for (int istep = 0; istep < nFrames; istep += step_) {
192        reader.readFrame(istep);
# Line 261 | Line 262 | namespace oopse {
262          }
263          
264          
264 –        for (int l = 0; l <= lMax_; l++) {        
265 –          q_l[l] = 0.0;
266 –          for(int m = -l; m <= l; m++) {
267 –            q_l[l] += norm(q[std::make_pair(l,m)]);
268 –          }    
269 –          q_l[l] *= 4.0*NumericConstant::PI/(RealType)(2*l + 1);
270 –          q_l[l] = sqrt(q_l[l])/(RealType)nBonds;
271 –        }
272 –
273 –        // Find second order invariant Q_l
274 –        
265          for (int l = 0; l <= lMax_; l++) {
266            q2[l] = 0.0;
267            for (int m = -l; m <= l; m++){
268 +            q[std::make_pair(l,m)] /= (RealType)nBonds;            
269              q2[l] += norm(q[std::make_pair(l,m)]);
270            }
271 <          q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI /
281 <                        (RealType)(2*l + 1))/(RealType)nBonds;
271 >          q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI / (RealType)(2*l + 1));
272          }
273 <
273 >        
274          // Find Third Order Invariant W_l
275      
276          for (int l = 0; l <= lMax_; l++) {
# Line 303 | Line 293 | namespace oopse {
293          Nbonds += nBonds;
294          for (int l = 0; l <= lMax_;  l++) {
295            for (int m = -l; m <= l; m++) {
296 <            QBar[std::make_pair(l,m)] += q[std::make_pair(l,m)];
296 >            QBar[std::make_pair(l,m)] += (RealType)nBonds*q[std::make_pair(l,m)];
297            }
298          }
299        }
# Line 370 | Line 360 | namespace oopse {
360          Wcount_[l]++;      
361        } else {
362          sprintf( painCave.errMsg,
363 <                 "Re[w_hat] value outside reasonable range\n");
363 >                 "Re[w_hat] value (%lf) outside reasonable range\n", real(what[l]));
364          painCave.severity = OOPSE_ERROR;
365          painCave.isFatal = 1;
366          simError();  
# Line 398 | Line 388 | namespace oopse {
388          RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;              
389          osq << Qval;
390          for (int l = 0; l <= lMax_; l++) {
391 <          osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)]*deltaQ_/
392 <            (RealType)Qcount_[l];
391 >
392 >          osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)]/(RealType)Qcount_[l]/deltaQ_;
393          }
394          osq << "\n";
395        }
# Line 427 | Line 417 | namespace oopse {
417          RealType Wval = MinW_ + (i + 0.5) * deltaW_;              
418          osw << Wval;
419          for (int l = 0; l <= lMax_; l++) {
420 <          osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)]*deltaW_/
421 <            (RealType)Wcount_[l];
420 >
421 >          osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)]/(RealType)Wcount_[l]/deltaW_;
422          }
423          osw << "\n";
424        }

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