| 49 |
|
|
| 50 |
|
RealType InteractionManager::rCut_ = 0.0; |
| 51 |
|
RealType InteractionManager::rSwitch_ = 0.0; |
| 52 |
– |
RealType InteractionManager::skinThickness_ = 0.0; |
| 53 |
– |
RealType InteractionManager::listRadius_ = 0.0; |
| 52 |
|
CutoffMethod InteractionManager::cutoffMethod_ = SHIFTED_FORCE; |
| 53 |
|
SwitchingFunctionType InteractionManager::sft_ = cubic; |
| 54 |
|
RealType InteractionManager::vdwScale_[4] = {1.0, 0.0, 0.0, 0.0}; |
| 303 |
|
|
| 304 |
|
setupCutoffs(); |
| 305 |
|
setupSwitching(); |
| 308 |
– |
setupNeighborlists(); |
| 306 |
|
|
| 307 |
|
//int ljsp = cutoffMethod_ == SHIFTED_POTENTIAL ? 1 : 0; |
| 308 |
|
//int ljsf = cutoffMethod_ == SHIFTED_FORCE ? 1 : 0; |
| 309 |
|
//notifyFortranCutoffs(&rCut_, &rSwitch_, &ljsp, &ljsf); |
| 313 |
– |
//notifyFortranSkinThickness(&skinThickness_); |
| 310 |
|
|
| 311 |
|
initialized_ = true; |
| 312 |
|
} |
| 454 |
|
switcher_->setSwitch(rSwitch_, rCut_); |
| 455 |
|
} |
| 456 |
|
|
| 461 |
– |
/** |
| 462 |
– |
* setupNeighborlists |
| 463 |
– |
* |
| 464 |
– |
* If the skinThickness was explicitly set, use that value (but check it) |
| 465 |
– |
* If the skinThickness was not explicitly set: use 1.0 angstroms |
| 466 |
– |
*/ |
| 467 |
– |
void InteractionManager::setupNeighborlists() { |
| 468 |
– |
|
| 469 |
– |
Globals* simParams_ = info_->getSimParams(); |
| 470 |
– |
|
| 471 |
– |
if (simParams_->haveSkinThickness()) { |
| 472 |
– |
skinThickness_ = simParams_->getSkinThickness(); |
| 473 |
– |
} else { |
| 474 |
– |
skinThickness_ = 1.0; |
| 475 |
– |
sprintf(painCave.errMsg, |
| 476 |
– |
"InteractionManager::setupNeighborlists: No value was set for the skinThickness.\n" |
| 477 |
– |
"\tOpenMD will use a default value of %f Angstroms\n" |
| 478 |
– |
"\tfor this simulation\n", skinThickness_); |
| 479 |
– |
painCave.severity = OPENMD_INFO; |
| 480 |
– |
painCave.isFatal = 0; |
| 481 |
– |
simError(); |
| 482 |
– |
} |
| 483 |
– |
|
| 484 |
– |
listRadius_ = rCut_ + skinThickness_; |
| 485 |
– |
} |
| 486 |
– |
|
| 487 |
– |
|
| 457 |
|
void InteractionManager::doPrePair(InteractionData idat){ |
| 458 |
|
|
| 459 |
|
if (!initialized_) initialize(); |
