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#include "brains/SimInfo.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "nonbonded/InteractionManager.hpp" |
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< |
#include "parallel/Decomposition.hpp" |
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> |
#include "parallel/ForceDecomposition.hpp" |
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#define PREPAIR_LOOP 0 |
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#define PAIR_LOOP 1 |
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protected: |
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virtual void preCalculation(); |
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< |
virtual void calcShortRangeInteraction(); |
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< |
virtual void calcLongRangeInteraction(); |
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> |
virtual void shortRangeInteractions(); |
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> |
virtual void longRangeInteractions(); |
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virtual void postCalculation(); |
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SimInfo * info_; |
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map<Inversion*, InversionDataSet> inversionDataSets; |
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Mat3x3d tau; |
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|
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< |
vector<pair<int, int> > neighborList_; |
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< |
|
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< |
InteractionManager* nbiMan_; |
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< |
Decomposition* decomp_; |
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< |
|
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> |
InteractionManager* interactionMan_; |
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> |
ForceDecomposition* fDecomp_; |
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> |
SwitchingFunction* swfun_; |
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> |
vector<pair<int, int> > neighborList; |
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> |
map< pair<int, int>, pair<RealType, RealType> > groupCutoffMap; |
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}; |
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} |