| 35 |
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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). |
| 40 |
< |
* |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
| 41 |
|
* Created by Charles F. Vardeman II on 11/26/05. |
| 42 |
|
* @author Charles F. Vardeman II |
| 43 |
|
* @version $Id$ |
| 126 |
|
//loop over the slices to calculate the densities |
| 127 |
|
for (i = 0; i < nZBins_; i++) { |
| 128 |
|
RealType totalMass = 0; |
| 129 |
< |
for (int k = 0; k < sliceSDLists_[i].size(); ++k) { |
| 129 |
> |
for (unsigned int k = 0; k < sliceSDLists_[i].size(); ++k) { |
| 130 |
|
totalMass += sliceSDLists_[i][k]->getMass(); |
| 131 |
|
} |
| 132 |
|
density_[i] += totalMass/sliceVolume; |
| 155 |
|
rdfStream << "#nFrames:\t" << nProcessed_ << "\n"; |
| 156 |
|
rdfStream << "#selection: (" << selectionScript_ << ")\n"; |
| 157 |
|
rdfStream << "#z\tdensity\n"; |
| 158 |
< |
for (int i = 0; i < density_.size(); ++i) { |
| 158 |
> |
for (unsigned int i = 0; i < density_.size(); ++i) { |
| 159 |
|
RealType z = zAve * (i+0.5)/density_.size(); |
| 160 |
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rdfStream << z << "\t" << 1.660535*density_[i]/nProcessed_ << "\n"; |
| 161 |
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} |
