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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 1043 by gezelter, Thu Sep 21 14:45:08 2006 UTC vs.
Revision 1046 by gezelter, Thu Sep 21 20:43:17 2006 UTC

# Line 76 | Line 76 | namespace oopse {
76      // Q can take values from 0 to 1
77  
78      MinQ_ = 0.0;
79 <    MaxQ_ = 1.0;
79 >    MaxQ_ = 3.0;
80      deltaQ_ = (MaxQ_ - MinQ_) / nbins;
81      Q_histogram_.resize(nbins);
82  
# Line 114 | Line 114 | namespace oopse {
114      RealType phi;
115      RealType r;
116      RealType dist;
117 <    std::map<int, ComplexType> QBar_lm;
117 >    std::map<int,ComplexType> QBar_lm;
118      RealType QSq_l;
119      RealType Q_l;
120      ComplexType W_l;
# Line 208 | Line 208 | namespace oopse {
208          // Normalize Qbar2
209          for (int m = -lNumber_;m <= lNumber_; m++){
210            QBar_lm[m] /= nBonds;
211 –          std::cout << "m = " << m << " QBLM = " << QBar_lm[m] << "\n";
211          }
212  
213          // Find second order invariant Q_l
# Line 217 | Line 216 | namespace oopse {
216          for (int m = -lNumber_; m <= lNumber_; m++){
217            QSq_l += norm(QBar_lm[m]);
218          }
220 –        std::cout << "qsq_l = " << QSq_l << "\n";
221 –        Q_l = sqrt(QSq_l*(4.0 * NumericConstant::PI / (2.0*(RealType)lNumber_ + 1)));
219  
220 +        Q_l = sqrt(QSq_l * 4.0 * NumericConstant::PI /
221 +                   (2.0*(RealType)lNumber_ + 1.0));
222 +
223          // Find Third Order Invariant W_l
224          
225          W_l = 0.0;
226          for (int m1 = -lNumber_; m1 <= lNumber_; m1++) {
227            // Zero work array
228            for (int ii = 0; ii < mSize_; ii++){
229 <            THRCOF[i] = 0.0;
229 >            THRCOF[ii] = 0.0;
230            }
231            // Get Wigner coefficients
232            m1Pass = (double)m1;
233 <          Wigner3jm(&l_, &l_, &l_, &m1Pass, &m2Min, &m2Max, THRCOF, &mSize_, &error);
234 <          for (int m_index = 1; m_index < (int)(m2Max - m2Min-1.0); m_index++) {
235 <            m2 = floor(m2Min) + m_index - 1;
233 >
234 >          Wigner3jm(&l_, &l_, &l_,
235 >                    &m1Pass, &m2Min, &m2Max,
236 >                    THRCOF, &mSize_, &error);
237 >
238 >          for (int mmm = 0; mmm < (int)(m2Max - m2Min); mmm++) {
239 >            m2 = (int)floor(m2Min) + mmm;
240              m3 = -m1-m2;
241 <            W_l += THRCOF[m_index]*QBar_lm[m1+lNumber_]*QBar_lm[m2+lNumber_]*QBar_lm[m3+lNumber_];
241 >            W_l += THRCOF[mmm] * QBar_lm[m1] * QBar_lm[m2] * QBar_lm[m3];
242            }
243          }
244          
# Line 301 | Line 305 | namespace oopse {
305        // Normalize by number of frames and write it out:
306        for (int i = 0; i < Q_histogram_.size(); ++i) {
307          RealType Qval = MinQ_ + (i + 0.5) * deltaQ_;
308 <        osq << Qval << "\t" << Q_histogram_[i] / frameCounter_ << "\n";
308 >        osq << Qval << "\t" << (RealType)Q_histogram_[i] / (RealType)Qcount_ << "\n";
309        }
310        
311        osq.close();
# Line 327 | Line 331 | namespace oopse {
331        // Normalize by number of frames and write it out:
332        for (int i = 0; i < W_histogram_.size(); ++i) {
333          RealType Wval = MinW_ + (i + 0.5) * deltaW_;
334 <        osw << Wval << "\t" << W_histogram_[i] / frameCounter_ << "\n";
334 >        osw << Wval << "\t" << (RealType)W_histogram_[i] / (RealType)Wcount_ << "\n";
335        }
336        
337        osw.close();

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