| 35 |
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* |
| 36 |
|
* [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 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 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 |
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* |
| 41 |
– |
* |
| 42 |
|
* Created by Xiuquan Sun on 05/09/06. |
| 43 |
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* @author Xiuquan Sun |
| 44 |
< |
* @version $Id: Hxy.cpp,v 1.8 2009-11-25 20:01:59 gezelter Exp $ |
| 44 |
> |
* @version $Id$ |
| 45 |
|
* |
| 46 |
|
*/ |
| 47 |
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|
| 100 |
|
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 |
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samples[i].clear(); |
| 107 |
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|
| 108 |
|
mag.clear(); |
| 115 |
|
int nFrames = reader.getNFrames(); |
| 116 |
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nProcessed_ = nFrames/step_; |
| 117 |
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|
| 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 |
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RealType lenX_, lenY_; |
| 124 |
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RealType gridX_, gridY_; |
| 125 |
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RealType halfBoxX_, halfBoxY_; |
| 126 |
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|
| 127 |
– |
int binNoX, binNoY; |
| 127 |
|
RealType interpsum, value; |
| 128 |
|
int ninterp, px, py, newp; |
| 129 |
< |
int newx, newy, newindex, index; |
| 129 |
> |
int newindex, index; |
| 130 |
|
int new_i, new_j, new_index; |
| 131 |
|
|
| 132 |
|
RealType freq_x, freq_y, zero_freq_x, zero_freq_y, freq; |
| 133 |
|
RealType maxfreqx, maxfreqy, maxfreq; |
| 134 |
|
|
| 135 |
|
int whichbin; |
| 137 |
– |
int nMolecules; |
| 136 |
|
|
| 137 |
|
std::fill(sum_bin.begin(), sum_bin.end(), 0.0); |
| 138 |
|
std::fill(avg_bin.begin(), avg_bin.end(), 0.0); |
| 143 |
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std::fill(errbin_sum_sq.begin(), errbin_sum_sq.end(), 0.0); |
| 144 |
|
std::fill(errbin_sq.begin(), errbin_sq.end(), 0.0); |
| 145 |
|
|
| 146 |
< |
for(int i=0; i < bin.size(); i++) |
| 146 |
> |
for(unsigned int i=0; i < bin.size(); i++) |
| 147 |
|
std::fill(bin[i].begin(), bin[i].end(), 0.0); |
| 148 |
|
|
| 149 |
< |
for(int i=0; i < samples.size(); i++) |
| 149 |
> |
for(unsigned int i=0; i < samples.size(); i++) |
| 150 |
|
std::fill(samples[i].begin(), samples[i].end(), 0); |
| 151 |
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|
| 152 |
|
for (int istep = 0; istep < nFrames; istep += step_) { |
| 153 |
|
|
| 154 |
|
reader.readFrame(istep); |
| 155 |
|
currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 158 |
– |
nMolecules = info_->getNGlobalMolecules(); |
| 156 |
|
|
| 157 |
|
Mat3x3d hmat = currentSnapshot_->getHmat(); |
| 158 |
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|
