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root/OpenMD/branches/development/src/applications/staticProps/BondOrderParameter.cpp
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Comparing:
trunk/src/applications/staticProps/BondOrderParameter.cpp (file contents), Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
branches/development/src/applications/staticProps/BondOrderParameter.cpp (file contents), Revision 1668 by gezelter, Fri Jan 6 19:03:05 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
40 < *
39 > * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41   *  Created by J. Daniel Gezelter on 09/26/06.
42   *  @author  J. Daniel Gezelter
43   *  @version $Id$
# Line 49 | Line 49
49   #include "io/DumpReader.hpp"
50   #include "primitives/Molecule.hpp"
51   #include "utils/NumericConstant.hpp"
52 + #include "math/Wigner3jm.hpp"
53  
54 + using namespace MATPACK;
55   namespace OpenMD {
56  
57    BondOrderParameter::BondOrderParameter(SimInfo* info,
# Line 85 | Line 87 | namespace OpenMD {
87      deltaW_ = (MaxW_ - MinW_) / nbins;
88  
89      // Make arrays for Wigner3jm
90 <    double* THRCOF = new double[2*lMax_+1];
90 >    RealType* THRCOF = new RealType[2*lMax_+1];
91      // Variables for Wigner routine
92 <    double lPass, m1Pass, m2m, m2M;
92 >    RealType lPass, m1Pass, m2m, m2M;
93      int error, mSize;
94      mSize = 2*lMax_+1;
95  
96      for (int l = 0; l <= lMax_; l++) {
97 <      lPass = (double)l;
97 >      lPass = (RealType)l;
98        for (int m1 = -l; m1 <= l; m1++) {
99 <        m1Pass = (double)m1;
99 >        m1Pass = (RealType)m1;
100  
101          std::pair<int,int> lm = std::make_pair(l, m1);
102          
# Line 104 | Line 106 | namespace OpenMD {
106          }
107  
108          // Get Wigner coefficients
109 <        Wigner3jm(&lPass, &lPass, &lPass,
110 <                  &m1Pass, &m2m, &m2M,
111 <                  THRCOF, &mSize, &error);
109 >        Wigner3jm(lPass, lPass, lPass,
110 >                  m1Pass, m2m, m2M,
111 >                  THRCOF, mSize, error);
112          
113          m2Min[lm] = (int)floor(m2m);
114          m2Max[lm] = (int)floor(m2M);
# Line 262 | Line 264 | namespace OpenMD {
264          for (int l = 0; l <= lMax_; l++) {
265            q2[l] = 0.0;
266            for (int m = -l; m <= l; m++){
267 <            q[std::make_pair(l,m)] /= (RealType)nBonds;            
267 >            q[std::make_pair(l,m)] /= (RealType)nBonds;
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));
# Line 282 | Line 284 | namespace OpenMD {
284              }
285            }
286            
287 <          w_hat[l] = w[l] / pow(q2[l], 1.5);
287 >          w_hat[l] = w[l] / pow(q2[l], RealType(1.5));
288          }
289  
290          collectHistogram(q_l, w_hat);
# Line 327 | Line 329 | namespace OpenMD {
329          }
330        }
331        
332 <      W_hat[l] = W[l] / pow(Q2[l], 1.5);
332 >      W_hat[l] = W[l] / pow(Q2[l], RealType(1.5));
333      }
334      
335      writeOrderParameter(Q, W_hat);    

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