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* |
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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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> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
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* Created by J. Daniel Gezelter on 09/26/06. |
| 261 |
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int nSelected = 0; |
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|
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for (int i = 0; i < nBins_; ++i) { |
| 264 |
< |
nSelected = nSelected + Q_histogram_[i]*deltaQ_; |
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> |
nSelected = nSelected + int(Q_histogram_[i]*deltaQ_); |
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} |
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std::ofstream osq((getOutputFileName() + "Q").c_str()); |