| 35 | 
  | 
 *                                                                       | 
| 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).                         | 
| 38 | 
> | 
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).           | 
| 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> | 
| 93 | 
  | 
        seleMan_.setSelectionSet(evaluator_.evaluate()); | 
| 94 | 
  | 
    } | 
| 95 | 
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         | 
| 96 | 
< | 
    int count = seleMan_.getSelectionCount(); | 
| 96 | 
> | 
    unsigned int count = seleMan_.getSelectionCount(); | 
| 97 | 
  | 
 | 
| 98 | 
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    if (counts_.size() <= count)  { | 
| 99 | 
  | 
      counts_.resize(count, 0); | 
| 122 | 
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      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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       |