| 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> |
| 65 |
|
std::fill(avgTwoDGofR_.begin(), avgTwoDGofR_.end(), 0.0); |
| 66 |
|
} |
| 67 |
|
|
| 68 |
< |
void TwoDGofR::initalizeHistogram() { |
| 68 |
> |
void TwoDGofR::initializeHistogram() { |
| 69 |
|
std::fill(histogram_.begin(), histogram_.end(), 0); |
| 70 |
|
} |
| 71 |
|
|
| 81 |
|
RealType pairDensity = nPairs /volume * 2.0; |
| 82 |
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RealType pairConstant = (NumericConstant::PI * pairDensity); |
| 83 |
|
|
| 84 |
< |
for(int i = 0 ; i < histogram_.size(); ++i){ |
| 84 |
> |
for(unsigned int i = 0 ; i < histogram_.size(); ++i){ |
| 85 |
|
|
| 86 |
|
RealType rLower = i * deltaR_; |
| 87 |
|
RealType rUpper = rLower + deltaR_; |
| 121 |
|
rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
| 122 |
|
rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
| 123 |
|
rdfStream << "#r\tcorrValue\n"; |
| 124 |
< |
for (int i = 0; i < avgTwoDGofR_.size(); ++i) { |
| 124 |
> |
for (unsigned int i = 0; i < avgTwoDGofR_.size(); ++i) { |
| 125 |
|
RealType r = deltaR_ * (i + 0.5); |
| 126 |
|
rdfStream << r << "\t" << avgTwoDGofR_[i]/nProcessed_ << "\n"; |
| 127 |
|
} |
