| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#ifndef NONBONDED_INTERACTIONMANAGER_HPP |
| 61 |
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namespace OpenMD { |
| 62 |
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|
| 63 |
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/** |
| 64 |
< |
* @class InteractionManager InteractionManager is responsible for |
| 64 |
> |
* @class InteractionManager |
| 65 |
> |
* InteractionManager is responsible for |
| 66 |
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* keeping track of the non-bonded interactions (C++) |
| 67 |
|
*/ |
| 68 |
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class InteractionManager { |
| 81 |
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void doSkipCorrection(InteractionData idat); |
| 82 |
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void doSelfCorrection(SelfData sdat); |
| 83 |
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void setCutoffRadius(RealType rCut); |
| 82 |
– |
void setSwitchingRadius(RealType rSwitch); |
| 84 |
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RealType getSuggestedCutoffRadius(int *atid1); |
| 85 |
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RealType getSuggestedCutoffRadius(AtomType *atype); |
| 86 |
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