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() ) { |