| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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< |
* [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 |
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* Created by J. Daniel Gezelter on 09/26/06. |
| 42 |
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* @author J. Daniel Gezelter |
| 43 |
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* @version $Id$ |
| 157 |
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RealType costheta; |
| 158 |
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RealType phi; |
| 159 |
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RealType r; |
| 160 |
– |
RealType dist; |
| 160 |
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std::map<std::pair<int,int>,ComplexType> q; |
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std::vector<RealType> q_l; |
| 162 |
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std::vector<RealType> q2; |
| 169 |
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std::vector<ComplexType> W_hat; |
| 170 |
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int nBonds, Nbonds; |
| 171 |
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SphericalHarmonic sphericalHarmonic; |
| 172 |
< |
int i, j; |
| 172 |
> |
int i; |
| 173 |
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|
| 174 |
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DumpReader reader(info_, dumpFilename_); |
| 175 |
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int nFrames = reader.getNFrames(); |
| 283 |
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} |
| 284 |
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} |
| 285 |
|
|
| 286 |
< |
w_hat[l] = w[l] / pow(q2[l], 1.5); |
| 286 |
> |
w_hat[l] = w[l] / pow(q2[l], RealType(1.5)); |
| 287 |
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} |
| 288 |
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| 289 |
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collectHistogram(q_l, w_hat); |
| 328 |
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} |
| 329 |
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} |
| 330 |
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|
| 331 |
< |
W_hat[l] = W[l] / pow(Q2[l], 1.5); |
| 331 |
> |
W_hat[l] = W[l] / pow(Q2[l], RealType(1.5)); |
| 332 |
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} |
| 333 |
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|
| 334 |
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writeOrderParameter(Q, W_hat); |
