| 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> |
| 63 |
|
std::fill(avgGofr_.begin(), avgGofr_.end(), 0.0); |
| 64 |
|
} |
| 65 |
|
|
| 66 |
< |
void GofR::initalizeHistogram() { |
| 66 |
> |
void GofR::initializeHistogram() { |
| 67 |
|
std::fill(histogram_.begin(), histogram_.end(), 0); |
| 68 |
|
} |
| 69 |
|
|
| 75 |
|
RealType pairDensity = nPairs /volume * 2.0; |
| 76 |
|
RealType pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0; |
| 77 |
|
|
| 78 |
< |
for(int i = 0 ; i < histogram_.size(); ++i){ |
| 78 |
> |
for(unsigned int i = 0 ; i < histogram_.size(); ++i){ |
| 79 |
|
|
| 80 |
|
RealType rLower = i * deltaR_; |
| 81 |
|
RealType rUpper = rLower + deltaR_; |
| 102 |
|
RealType distance = r12.length(); |
| 103 |
|
|
| 104 |
|
if (distance < len_) { |
| 105 |
< |
int whichBin = distance / deltaR_; |
| 105 |
> |
int whichBin = int(distance / deltaR_); |
| 106 |
|
histogram_[whichBin] += 2; |
| 107 |
|
} |
| 108 |
|
} |
| 115 |
|
rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; |
| 116 |
|
rdfStream << "selection2: (" << selectionScript2_ << ")\n"; |
| 117 |
|
rdfStream << "#r\tcorrValue\n"; |
| 118 |
< |
for (int i = 0; i < avgGofr_.size(); ++i) { |
| 118 |
> |
for (unsigned int i = 0; i < avgGofr_.size(); ++i) { |
| 119 |
|
RealType r = deltaR_ * (i + 0.5); |
| 120 |
|
rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n"; |
| 121 |
|
} |
| 121 |
– |
|
| 122 |
|
} else { |
| 123 |
|
|
| 124 |
|
sprintf(painCave.errMsg, "GofR: unable to open %s\n", outputFilename_.c_str()); |
