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 |
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*/ |
42 |
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|
43 |
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#include <algorithm> |
93 |
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seleMan_.setSelectionSet(evaluator_.evaluate()); |
94 |
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} |
95 |
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|
96 |
< |
int count = seleMan_.getSelectionCount(); |
96 |
> |
unsigned int count = seleMan_.getSelectionCount(); |
97 |
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|
98 |
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if (counts_.size() <= count) { |
99 |
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counts_.resize(count, 0); |
122 |
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ofs << "# <N^2> = " << n2Avg << "\n"; |
123 |
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ofs << "# sqrt(<N^2> - <N>^2) = " << sDev << "\n"; |
124 |
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ofs << "# N\tcounts[N]\n"; |
125 |
< |
for (int i = 0; i < counts_.size(); ++i) { |
125 |
> |
for (unsigned int i = 0; i < counts_.size(); ++i) { |
126 |
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ofs << i << "\t" << counts_[i] << "\n"; |
127 |
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} |
128 |
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