| 370 |
|
} |
| 371 |
|
switcher_->setSwitchType(sft_); |
| 372 |
|
switcher_->setSwitch(rSwitch_, rCut_); |
| 373 |
– |
interactionMan_->setSwitchingRadius(rSwitch_); |
| 373 |
|
} |
| 374 |
|
|
| 375 |
|
|
| 393 |
|
doParticlePot_ = info_->getSimParams()->getOutputParticlePotential(); |
| 394 |
|
doHeatFlux_ = info_->getSimParams()->getPrintHeatFlux(); |
| 395 |
|
if (doHeatFlux_) doParticlePot_ = true; |
| 396 |
+ |
|
| 397 |
+ |
doElectricField_ = info_->getSimParams()->getOutputElectricField(); |
| 398 |
|
|
| 399 |
|
} |
| 400 |
|
|
| 688 |
|
potVec longRangePotential(0.0); |
| 689 |
|
potVec workPot(0.0); |
| 690 |
|
potVec exPot(0.0); |
| 691 |
+ |
Vector3d eField1(0.0); |
| 692 |
+ |
Vector3d eField2(0.0); |
| 693 |
|
vector<int>::iterator ia, jb; |
| 694 |
|
|
| 695 |
|
int loopStart, loopEnd; |
| 703 |
|
idat.vpair = &vpair; |
| 704 |
|
idat.dVdFQ1 = &dVdFQ1; |
| 705 |
|
idat.dVdFQ2 = &dVdFQ2; |
| 706 |
+ |
idat.eField1 = &eField1; |
| 707 |
+ |
idat.eField2 = &eField2; |
| 708 |
|
idat.f1 = &f1; |
| 709 |
|
idat.sw = &sw; |
| 710 |
|
idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false; |
| 711 |
|
idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false; |
| 712 |
|
idat.doParticlePot = doParticlePot_; |
| 713 |
+ |
idat.doElectricField = doElectricField_; |
| 714 |
|
sdat.doParticlePot = doParticlePot_; |
| 715 |
|
|
| 716 |
|
loopEnd = PAIR_LOOP; |
