| 44 |
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* @file ForceManager.cpp |
| 45 |
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* @author tlin |
| 46 |
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* @date 11/09/2004 |
| 47 |
– |
* @time 10:39am |
| 47 |
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* @version 1.0 |
| 48 |
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*/ |
| 49 |
|
|
| 57 |
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#include "primitives/Torsion.hpp" |
| 58 |
|
#include "primitives/Inversion.hpp" |
| 59 |
|
#include "nonbonded/NonBondedInteraction.hpp" |
| 60 |
+ |
#include "perturbations/ElectricField.hpp" |
| 61 |
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#include "parallel/ForceMatrixDecomposition.hpp" |
| 62 |
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|
| 63 |
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#include <cstdio> |
| 369 |
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} |
| 370 |
|
switcher_->setSwitchType(sft_); |
| 371 |
|
switcher_->setSwitch(rSwitch_, rCut_); |
| 372 |
– |
interactionMan_->setSwitchingRadius(rSwitch_); |
| 372 |
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} |
| 373 |
|
|
| 374 |
|
|
| 392 |
|
doParticlePot_ = info_->getSimParams()->getOutputParticlePotential(); |
| 393 |
|
doHeatFlux_ = info_->getSimParams()->getPrintHeatFlux(); |
| 394 |
|
if (doHeatFlux_) doParticlePot_ = true; |
| 395 |
+ |
|
| 396 |
+ |
doElectricField_ = info_->getSimParams()->getOutputElectricField(); |
| 397 |
|
|
| 398 |
|
} |
| 399 |
|
|
| 424 |
|
electrostaticScale_[2] = fopts.getelectrostatic13scale(); |
| 425 |
|
electrostaticScale_[3] = fopts.getelectrostatic14scale(); |
| 426 |
|
|
| 427 |
+ |
if (info_->getSimParams()->haveElectricField()) { |
| 428 |
+ |
ElectricField* eField = new ElectricField(info_); |
| 429 |
+ |
perturbations_.push_back(eField); |
| 430 |
+ |
} |
| 431 |
+ |
|
| 432 |
|
fDecomp_->distributeInitialData(); |
| 433 |
|
|
| 434 |
|
initialized_ = true; |
| 687 |
|
potVec longRangePotential(0.0); |
| 688 |
|
potVec workPot(0.0); |
| 689 |
|
potVec exPot(0.0); |
| 690 |
+ |
Vector3d eField1(0.0); |
| 691 |
+ |
Vector3d eField2(0.0); |
| 692 |
|
vector<int>::iterator ia, jb; |
| 693 |
|
|
| 694 |
|
int loopStart, loopEnd; |
| 702 |
|
idat.vpair = &vpair; |
| 703 |
|
idat.dVdFQ1 = &dVdFQ1; |
| 704 |
|
idat.dVdFQ2 = &dVdFQ2; |
| 705 |
+ |
idat.eField1 = &eField1; |
| 706 |
+ |
idat.eField2 = &eField2; |
| 707 |
|
idat.f1 = &f1; |
| 708 |
|
idat.sw = &sw; |
| 709 |
|
idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false; |
| 710 |
|
idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false; |
| 711 |
|
idat.doParticlePot = doParticlePot_; |
| 712 |
+ |
idat.doElectricField = doElectricField_; |
| 713 |
|
sdat.doParticlePot = doParticlePot_; |
| 714 |
|
|
| 715 |
|
loopEnd = PAIR_LOOP; |
| 907 |
|
*(fDecomp_->getPairwisePotential()); |
| 908 |
|
|
| 909 |
|
curSnapshot->setLongRangePotential(longRangePotential); |
| 910 |
+ |
|
| 911 |
+ |
// collects single-atom information |
| 912 |
+ |
fDecomp_->collectSelfData(); |
| 913 |
+ |
|
| 914 |
+ |
longRangePotential = *(fDecomp_->getEmbeddingPotential()) + |
| 915 |
+ |
*(fDecomp_->getPairwisePotential()); |
| 916 |
+ |
|
| 917 |
+ |
curSnapshot->setLongRangePotential(longRangePotential); |
| 918 |
|
|
| 919 |
|
curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) + |
| 920 |
|
*(fDecomp_->getExcludedPotential())); |
| 923 |
|
|
| 924 |
|
|
| 925 |
|
void ForceManager::postCalculation() { |
| 926 |
+ |
|
| 927 |
+ |
vector<Perturbation*>::iterator pi; |
| 928 |
+ |
for (pi = perturbations_.begin(); pi != perturbations_.end(); ++pi) { |
| 929 |
+ |
(*pi)->applyPerturbation(); |
| 930 |
+ |
} |
| 931 |
+ |
|
| 932 |
|
SimInfo::MoleculeIterator mi; |
| 933 |
|
Molecule* mol; |
| 934 |
|
Molecule::RigidBodyIterator rbIter; |
| 953 |
|
curSnapshot->setStressTensor(stressTensor); |
| 954 |
|
|
| 955 |
|
} |
| 931 |
– |
|
| 956 |
|
} //end namespace OpenMD |
