| 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> |
| 67 |
|
|
| 68 |
|
void GofAngle2::preProcess() { |
| 69 |
|
|
| 70 |
< |
for (int i = 0; i < avgGofr_.size(); ++i) { |
| 70 |
> |
for (unsigned int i = 0; i < avgGofr_.size(); ++i) { |
| 71 |
|
std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0); |
| 72 |
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} |
| 73 |
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} |
| 74 |
|
|
| 75 |
< |
void GofAngle2::initalizeHistogram() { |
| 75 |
> |
void GofAngle2::initializeHistogram() { |
| 76 |
|
npairs_ = 0; |
| 77 |
< |
for (int i = 0; i < histogram_.size(); ++i) |
| 77 |
> |
for (unsigned int i = 0; i < histogram_.size(); ++i) |
| 78 |
|
std::fill(histogram_[i].begin(), histogram_[i].end(), 0); |
| 79 |
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} |
| 80 |
|
|
| 122 |
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rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
| 123 |
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rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
| 124 |
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rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n"; |
| 125 |
< |
for (int i = 0; i < avgGofr_.size(); ++i) { |
| 125 |
> |
for (unsigned int i = 0; i < avgGofr_.size(); ++i) { |
| 126 |
|
RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_; |
| 127 |
|
|
| 128 |
< |
for(int j = 0; j < avgGofr_[i].size(); ++j) { |
| 128 |
> |
for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) { |
| 129 |
|
RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_; |
| 130 |
|
rdfStream <<avgGofr_[i][j]/nProcessed_ << "\t"; |
| 131 |
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} |
