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#define PARALLEL_DECOMPOSITION_HPP |
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#include "brains/SimInfo.hpp" |
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< |
#include "types/AtomType.hpp" |
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> |
#include "nonbonded/NonBondedInteraction.hpp" |
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using namespace std; |
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namespace OpenMD { |
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virtual void distributeIntermediateData() = 0; |
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virtual void collectData() = 0; |
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< |
virtual unsigned int getNcutoffGroupsI() = 0; |
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virtual unsigned int getNcutoffGroupsJ() = 0; |
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// neighbor list routines |
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virtual bool checkNeighborList() = 0; |
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virtual vector<pair<int, int> > buildNeighborList() = 0; |
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virtual vector<int> getAtomsInGroupI(int whichCGI) = 0; |
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virtual vector<int> getAtomsInGroupJ(int whichCGJ) = 0; |
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// group bookkeeping |
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virtual pair<int, int> getGroupTypes(int cg1, int cg2) = 0; |
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virtual AtomType* getAtomTypeI(int whichAtomI) = 0; |
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virtual AtomType* getAtomTypeJ(int whichAtomJ) = 0; |
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// Group->atom bookkeeping |
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virtual vector<int> getAtomsInGroupI(int cg1) = 0; |
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virtual vector<int> getAtomsInGroupJ(int cg2) = 0; |
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virtual Vector3d getAtomToGroupVectorI(int atom1, int cg1) = 0; |
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virtual Vector3d getAtomToGroupVectorJ(int atom2, int cg2) = 0; |
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virtual RealType getMfactI(int atom1) = 0; |
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virtual RealType getMfactJ(int atom2) = 0; |
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// spatial data |
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virtual Vector3d getIntergroupVector(int cg1, int cg2) = 0; |
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virtual Vector3d getInteratomicVector(int atom1, int atom2) = 0; |
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// atom bookkeeping |
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virtual vector<int> getAtomList() = 0; |
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virtual vector<int> getSkipsForAtom(int atom1) = 0; |
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virtual bool skipAtomPair(int atom1, int atom2) = 0; |
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virtual void addForceToAtomI(int atom1, Vector3d fg) = 0; |
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virtual void addForceToAtomJ(int atom2, Vector3d fg) = 0; |
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// filling interaction blocks with pointers |
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virtual InteractionData fillInteractionData(int atom1, int atom2) = 0; |
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virtual InteractionData fillSkipData(int atom1, int atom2) = 0; |
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virtual SelfData fillSelfData(int atom1) = 0; |
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protected: |
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SimInfo* info_; |
