40 |
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*/ |
41 |
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|
42 |
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#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 |
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#include "io/DumpReader.hpp" |
84 |
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|
85 |
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DumpReader reader(info_, dumpFilename_); |
86 |
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int nFrames = reader.getNFrames(); |
86 |
– |
|
87 |
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for (int i = 0; i < nFrames; i += step_) { |
88 |
|
reader.readFrame(i); |
89 |
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currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
108 |
|
|
109 |
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Mat3x3d hmat = currentSnapshot_->getHmat(); |
110 |
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double slabVolume = deltaR_ * hmat(0, 0) * hmat(1, 1); |
111 |
< |
|
112 |
< |
int i; |
113 |
< |
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 |
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|
115 |
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if (!sd->isAtom()) { |
161 |
|
double sigma2 = sigma * sigma; |
162 |
|
|
163 |
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Vector3d pos = sd->getPos() - origin; |
165 |
– |
/* |
166 |
– |
currentSnapshot_->wrapVector(pos); |
167 |
– |
double wrappedZdist = pos.z() + halfLen_; |
168 |
– |
if (wrappedZdist < 0.0 || wrappedZdist > len_) { |
169 |
– |
continue; |
170 |
– |
} |
171 |
– |
|
172 |
– |
int which =wrappedZdist / deltaR_; |
173 |
– |
density_[which] += nelectron; |
174 |
– |
*/ |
164 |
|
for (int j =0; j < nRBins_; ++j) { |
165 |
|
Vector3d tmp(pos); |
166 |
|
double zdist =j * deltaR_ - halfLen_; |