36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
42 |
|
|
43 |
|
#include <algorithm> |
119 |
|
RealType r = deltaR_ * (i + 0.5); |
120 |
|
rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n"; |
121 |
|
} |
121 |
– |
|
122 |
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} else { |
123 |
|
|
124 |
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sprintf(painCave.errMsg, "GofR: unable to open %s\n", outputFilename_.c_str()); |