| 141 |
|
processStuntDouble( sd, bin ); |
| 142 |
|
|
| 143 |
|
dynamic_cast<Accumulator *>(counts_->accumulator[bin])->add(1); |
| 144 |
< |
} |
| 144 |
> |
} |
| 145 |
|
} |
| 146 |
|
|
| 147 |
|
|
| 323 |
|
} |
| 324 |
|
|
| 325 |
|
SlabStatistics::~SlabStatistics() { |
| 326 |
– |
delete z_; |
| 326 |
|
} |
| 327 |
|
|
| 328 |
|
|
| 329 |
|
void SlabStatistics::processFrame(int istep) { |
| 330 |
|
RealType z; |
| 331 |
+ |
|
| 332 |
|
hmat_ = currentSnapshot_->getHmat(); |
| 333 |
|
for (int i = 0; i < nBins_; i++) { |
| 334 |
|
z = (((RealType)i + 0.5) / (RealType)nBins_) * hmat_(2,2); |
| 354 |
|
SpatialStatistics(info, filename, sele, nbins), coordinateOrigin_(V3Zero) { |
| 355 |
|
|
| 356 |
|
binWidth_ = 1.0; |
| 357 |
+ |
|
| 358 |
+ |
Globals* simParams = info->getSimParams(); |
| 359 |
+ |
RNEMDParameters* rnemdParams = simParams->getRNEMDParameters(); |
| 360 |
+ |
bool hasCoordinateOrigin = rnemdParams->haveCoordinateOrigin(); |
| 361 |
|
|
| 362 |
+ |
if (hasCoordinateOrigin) { |
| 363 |
+ |
coordinateOrigin_ = rnemdParams->getCoordinateOrigin(); |
| 364 |
+ |
} else { |
| 365 |
+ |
coordinateOrigin_ = V3Zero; |
| 366 |
+ |
} |
| 367 |
+ |
|
| 368 |
|
r_ = new OutputData; |
| 369 |
|
r_->units = "Angstroms"; |
| 370 |
|
r_->title = "R"; |
| 382 |
|
} |
| 383 |
|
|
| 384 |
|
ShellStatistics::~ShellStatistics() { |
| 375 |
– |
delete r_; |
| 385 |
|
} |
| 386 |
|
|
| 387 |
< |
int ShellStatistics::getBin(Vector3d pos) { |
| 387 |
> |
int ShellStatistics::getBin(Vector3d pos) { |
| 388 |
|
Vector3d rPos = pos - coordinateOrigin_; |
| 389 |
|
return int(rPos.length() / binWidth_); |
| 390 |
|
} |
