| 40 |
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*/ |
| 41 |
|
|
| 42 |
|
#include <algorithm> |
| 43 |
+ |
#include <functional> |
| 44 |
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#include "applications/staticProps/DensityPlot.hpp" |
| 45 |
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#include "utils/simError.h" |
| 46 |
|
#include "io/DumpReader.hpp" |
| 84 |
|
|
| 85 |
|
DumpReader reader(info_, dumpFilename_); |
| 86 |
|
int nFrames = reader.getNFrames(); |
| 87 |
< |
int i; |
| 87 |
< |
for (i = 0; i < nFrames; i += step_) { |
| 87 |
> |
for (int i = 0; i < nFrames; i += step_) { |
| 88 |
|
reader.readFrame(i); |
| 89 |
|
currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 90 |
|
|
| 108 |
|
|
| 109 |
|
Mat3x3d hmat = currentSnapshot_->getHmat(); |
| 110 |
|
double slabVolume = deltaR_ * hmat(0, 0) * hmat(1, 1); |
| 111 |
< |
|
| 112 |
< |
for (StuntDouble* sd = seleMan_.beginSelected(i); sd != NULL; sd = seleMan_.nextSelected(i)) { |
| 111 |
> |
int k; |
| 112 |
> |
for (StuntDouble* sd = seleMan_.beginSelected(k); sd != NULL; sd = seleMan_.nextSelected(k)) { |
| 113 |
|
|
| 114 |
|
|
| 115 |
|
if (!sd->isAtom()) { |
| 161 |
|
double sigma2 = sigma * sigma; |
| 162 |
|
|
| 163 |
|
Vector3d pos = sd->getPos() - origin; |
| 164 |
– |
/* |
| 165 |
– |
currentSnapshot_->wrapVector(pos); |
| 166 |
– |
double wrappedZdist = pos.z() + halfLen_; |
| 167 |
– |
if (wrappedZdist < 0.0 || wrappedZdist > len_) { |
| 168 |
– |
continue; |
| 169 |
– |
} |
| 170 |
– |
|
| 171 |
– |
int which =wrappedZdist / deltaR_; |
| 172 |
– |
density_[which] += nelectron; |
| 173 |
– |
*/ |
| 164 |
|
for (int j =0; j < nRBins_; ++j) { |
| 165 |
|
Vector3d tmp(pos); |
| 166 |
|
double zdist =j * deltaR_ - halfLen_; |
