| 67 |
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using namespace std; |
| 68 |
|
namespace OpenMD { |
| 69 |
|
|
| 70 |
< |
ForceManager::ForceManager(SimInfo * info) : info_(info) { |
| 70 |
> |
ForceManager::ForceManager(SimInfo * info) : info_(info), switcher_(NULL), |
| 71 |
> |
initialized_(false) { |
| 72 |
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forceField_ = info_->getForceField(); |
| 73 |
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interactionMan_ = new InteractionManager(); |
| 74 |
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fDecomp_ = new ForceMatrixDecomposition(info_, interactionMan_); |
| 75 |
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thermo = new Thermo(info_); |
| 76 |
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} |
| 77 |
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|
| 78 |
+ |
ForceManager::~ForceManager() { |
| 79 |
+ |
perturbations_.clear(); |
| 80 |
+ |
|
| 81 |
+ |
delete switcher_; |
| 82 |
+ |
delete interactionMan_; |
| 83 |
+ |
delete fDecomp_; |
| 84 |
+ |
delete thermo; |
| 85 |
+ |
} |
| 86 |
+ |
|
| 87 |
|
/** |
| 88 |
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* setupCutoffs |
| 89 |
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* |
| 694 |
|
RealType rCutSq; |
| 695 |
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bool in_switching_region; |
| 696 |
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RealType sw, dswdr, swderiv; |
| 697 |
< |
vector<int> atomListColumn, atomListRow, atomListLocal; |
| 697 |
> |
vector<int> atomListColumn, atomListRow; |
| 698 |
|
InteractionData idat; |
| 699 |
|
SelfData sdat; |
| 700 |
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RealType mf; |