# | Line 36 | Line 36 | |
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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). |
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> | |
# | Line 92 | Line 93 | void ObjectCount::process() { | |
93 | seleMan_.setSelectionSet(evaluator_.evaluate()); | |
94 | } | |
95 | ||
96 | < | int count = seleMan_.getSelectionCount(); |
96 | > | unsigned int count = seleMan_.getSelectionCount(); |
97 | ||
98 | if (counts_.size() <= count) { | |
99 | counts_.resize(count, 0); | |
# | Line 121 | Line 122 | void ObjectCount::process() { | |
122 | ofs << "# <N^2> = " << n2Avg << "\n"; | |
123 | ofs << "# sqrt(<N^2> - <N>^2) = " << sDev << "\n"; | |
124 | 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 | ofs << i << "\t" << counts_[i] << "\n"; | |
127 | } | |
128 |
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