| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
| 41 |
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* |
| 41 |
– |
* |
| 42 |
|
* Created by Xiuquan Sun on 05/09/06. |
| 43 |
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* @author Xiuquan Sun |
| 44 |
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* @version $Id$ |
| 100 |
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errbin_sum_sq.clear(); |
| 101 |
|
errbin_sq.clear(); |
| 102 |
|
|
| 103 |
< |
for(int i=0; i < bin.size(); i++) |
| 103 |
> |
for(unsigned int i=0; i < bin.size(); i++) |
| 104 |
|
bin[i].clear(); |
| 105 |
< |
for(int i=0; i < samples.size(); i++) |
| 105 |
> |
for(unsigned int i=0; i < samples.size(); i++) |
| 106 |
|
samples[i].clear(); |
| 107 |
|
|
| 108 |
|
mag.clear(); |
| 115 |
|
int nFrames = reader.getNFrames(); |
| 116 |
|
nProcessed_ = nFrames/step_; |
| 117 |
|
|
| 118 |
< |
for(int k=0; k < bin.size(); k++) |
| 118 |
> |
for(unsigned int k=0; k < bin.size(); k++) |
| 119 |
|
bin[k].resize(nFrames); |
| 120 |
< |
for(int k=0; k < samples.size(); k++) |
| 120 |
> |
for(unsigned int k=0; k < samples.size(); k++) |
| 121 |
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samples[k].resize(nFrames); |
| 122 |
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|
| 123 |
|
RealType lenX_, lenY_; |
| 145 |
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std::fill(errbin_sum_sq.begin(), errbin_sum_sq.end(), 0.0); |
| 146 |
|
std::fill(errbin_sq.begin(), errbin_sq.end(), 0.0); |
| 147 |
|
|
| 148 |
< |
for(int i=0; i < bin.size(); i++) |
| 148 |
> |
for(unsigned int i=0; i < bin.size(); i++) |
| 149 |
|
std::fill(bin[i].begin(), bin[i].end(), 0.0); |
| 150 |
|
|
| 151 |
< |
for(int i=0; i < samples.size(); i++) |
| 151 |
> |
for(unsigned int i=0; i < samples.size(); i++) |
| 152 |
|
std::fill(samples[i].begin(), samples[i].end(), 0); |
| 153 |
|
|
| 154 |
|
for (int istep = 0; istep < nFrames; istep += step_) { |
