| 67 |
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using namespace std; |
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namespace OpenMD { |
| 69 |
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|
| 70 |
< |
ForceManager::ForceManager(SimInfo * info) : info_(info) { |
| 70 |
> |
ForceManager::ForceManager(SimInfo * info) : info_(info), switcher_(NULL) { |
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forceField_ = info_->getForceField(); |
| 72 |
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interactionMan_ = new InteractionManager(); |
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fDecomp_ = new ForceMatrixDecomposition(info_, interactionMan_); |
| 74 |
+ |
thermo = new Thermo(info_); |
| 75 |
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} |
| 76 |
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|
| 77 |
+ |
ForceManager::~ForceManager() { |
| 78 |
+ |
perturbations_.clear(); |
| 79 |
+ |
|
| 80 |
+ |
delete switcher_; |
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+ |
delete interactionMan_; |
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+ |
delete fDecomp_; |
| 83 |
+ |
delete thermo; |
| 84 |
+ |
} |
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+ |
|
| 86 |
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/** |
| 87 |
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* setupCutoffs |
| 88 |
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* |
| 443 |
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perturbations_.push_back(eField); |
| 444 |
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} |
| 445 |
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|
| 446 |
+ |
usePeriodicBoundaryConditions_ = info_->getSimParams()->getUsePeriodicBoundaryConditions(); |
| 447 |
+ |
|
| 448 |
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fDecomp_->distributeInitialData(); |
| 449 |
< |
|
| 450 |
< |
initialized_ = true; |
| 451 |
< |
|
| 449 |
> |
|
| 450 |
> |
initialized_ = true; |
| 451 |
> |
|
| 452 |
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} |
| 453 |
< |
|
| 453 |
> |
|
| 454 |
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void ForceManager::calcForces() { |
| 455 |
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| 456 |
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if (!initialized_) initialize(); |
| 457 |
< |
|
| 457 |
> |
|
| 458 |
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preCalculation(); |
| 459 |
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shortRangeInteractions(); |
| 460 |
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longRangeInteractions(); |
| 738 |
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|
| 739 |
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if (iLoop == loopStart) { |
| 740 |
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bool update_nlist = fDecomp_->checkNeighborList(); |
| 741 |
< |
if (update_nlist) |
| 741 |
> |
if (update_nlist) { |
| 742 |
> |
if (!usePeriodicBoundaryConditions_) |
| 743 |
> |
Mat3x3d bbox = thermo->getBoundingBox(); |
| 744 |
|
neighborList = fDecomp_->buildNeighborList(); |
| 745 |
< |
} |
| 745 |
> |
} |
| 746 |
> |
} |
| 747 |
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|
| 748 |
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for (vector<pair<int, int> >::iterator it = neighborList.begin(); |
| 749 |
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it != neighborList.end(); ++it) { |
