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* |
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* Created by Xiuquan Sun on 05/09/06. |
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* @author Xiuquan Sun |
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< |
* @version $Id: Hxy.cpp,v 1.5 2006-05-22 15:30:42 xsun Exp $ |
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> |
* @version $Id: Hxy.cpp,v 1.7 2006-10-18 21:58:47 gezelter Exp $ |
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* |
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*/ |
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int whichbin; |
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int nMolecules; |
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+ |
std::fill(sum_bin.begin(), sum_bin.end(), 0.0); |
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+ |
std::fill(avg_bin.begin(), avg_bin.end(), 0.0); |
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+ |
std::fill(errbin_sum.begin(), errbin_sum.end(), 0.0); |
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+ |
std::fill(errbin.begin(), errbin.end(), 0.0); |
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+ |
std::fill(sum_bin_sq.begin(), sum_bin_sq.end(), 0.0); |
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+ |
std::fill(avg_bin_sq.begin(), avg_bin_sq.end(), 0.0); |
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+ |
std::fill(errbin_sum_sq.begin(), errbin_sum_sq.end(), 0.0); |
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+ |
std::fill(errbin_sq.begin(), errbin_sq.end(), 0.0); |
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+ |
|
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+ |
for(int i=0; i < bin.size(); i++) |
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+ |
std::fill(bin[i].begin(), bin[i].end(), 0.0); |
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+ |
|
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+ |
for(int i=0; i < samples.size(); i++) |
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+ |
std::fill(samples[i].begin(), samples[i].end(), 0); |
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+ |
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for (int istep = 0; istep < nFrames; istep += step_) { |
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reader.readFrame(istep); |
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#else |
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p = fftw2d_create_plan(nBinsX_, nBinsY_, FFTW_FORWARD, FFTW_ESTIMATE); |
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#endif |
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< |
|
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< |
int i, j; |
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< |
|
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> |
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std::fill(gridsample_.begin(), gridsample_.end(), 0); |
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std::fill(gridZ_.begin(), gridZ_.end(), 0.0); |
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– |
std::fill(sum_bin.begin(), sum_bin.end(), 0.0); |
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– |
std::fill(avg_bin.begin(), avg_bin.end(), 0.0); |
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– |
std::fill(errbin_sum.begin(), errbin_sum.end(), 0.0); |
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– |
std::fill(errbin.begin(), errbin.end(), 0.0); |
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– |
std::fill(sum_bin_sq.begin(), sum_bin_sq.end(), 0.0); |
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– |
std::fill(avg_bin_sq.begin(), avg_bin_sq.end(), 0.0); |
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– |
std::fill(errbin_sum_sq.begin(), errbin_sum_sq.end(), 0.0); |
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– |
std::fill(errbin_sq.begin(), errbin_sq.end(), 0.0); |
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std::fill(mag.begin(), mag.end(), 0.0); |
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std::fill(newmag.begin(), newmag.end(), 0.0); |
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|
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< |
for(i=0; i < bin.size(); i++) |
| 183 |
< |
std::fill(bin[i].begin(), bin[i].end(), 0.0); |
| 184 |
< |
|
| 185 |
< |
for(i=0; i < samples.size(); i++) |
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< |
std::fill(samples[i].begin(), samples[i].end(), 0); |
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> |
int i, j; |
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StuntDouble* sd; |
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//wrap the stuntdoubles into a cell |
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for (sd = seleMan_.beginSelected(i); sd != NULL; sd = seleMan_.nextSelected(i)) { |
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Vector3d pos = sd->getPos(); |
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< |
currentSnapshot_->wrapVector(pos); |
| 207 |
> |
if (usePeriodicBoundaryConditions_) |
| 208 |
> |
currentSnapshot_->wrapVector(pos); |
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sd->setPos(pos); |
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} |
| 211 |
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| 389 |
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|
| 390 |
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for ( i = 0; i < nbins_; i++) { |
| 391 |
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if ( samples[i][istep] > 0) { |
| 392 |
< |
bin[i][istep] = 4.0 * sqrt(bin[i][istep] / (RealType)samples[i][istep]) / (RealType)nMolecules; |
| 392 |
> |
bin[i][istep] = 4.0 * sqrt(bin[i][istep] / (RealType)samples[i][istep]) / (RealType)nBinsX_ / (RealType)nBinsY_; |
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} |
| 394 |
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} |
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} |
