| 388 |
|
setupCutoffs(); |
| 389 |
|
|
| 390 |
|
info_->prepareTopology(); |
| 391 |
+ |
|
| 392 |
+ |
doParticlePot_ = info_->getSimParams()->getOutputParticlePotential(); |
| 393 |
+ |
cerr << "dPP = " << doParticlePot_ << "\n"; |
| 394 |
+ |
|
| 395 |
|
} |
| 396 |
|
|
| 397 |
|
ForceFieldOptions& fopts = forceField_->getForceFieldOptions(); |
| 654 |
|
idat.sw = &sw; |
| 655 |
|
idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false; |
| 656 |
|
idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false; |
| 657 |
+ |
idat.doParticlePot = doParticlePot_; |
| 658 |
+ |
sdat.doParticlePot = doParticlePot_; |
| 659 |
|
|
| 660 |
|
loopEnd = PAIR_LOOP; |
| 661 |
|
if (info_->requiresPrepair() ) { |