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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 1609 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
Revision 1610 by gezelter, Fri Aug 12 14:37:25 2011 UTC

# Line 107 | Line 107 | namespace OpenMD {
107          Wigner3jm(&lPass, &lPass, &lPass,
108                    &m1Pass, &m2m, &m2M,
109                    THRCOF, &mSize, &error);
110 <        
110 >      
111          m2Min[lm] = (int)floor(m2m);
112          m2Max[lm] = (int)floor(m2M);
113          
# Line 250 | Line 250 | namespace OpenMD {
250                    for(int m = -l; m <= l; m++){
251                      sphericalHarmonic.setM(m);
252                      q[std::make_pair(l,m)] += sphericalHarmonic.getValueAt(costheta, phi);
253 +
254                    }
255                  }
256                  nBonds++;
# Line 263 | Line 264 | namespace OpenMD {
264            q2[l] = 0.0;
265            for (int m = -l; m <= l; m++){
266              q[std::make_pair(l,m)] /= (RealType)nBonds;            
267 +
268              q2[l] += norm(q[std::make_pair(l,m)]);
269            }
270            q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI / (RealType)(2*l + 1));

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