| 43 |
|
#define PARALLEL_DECOMPOSITION_HPP |
| 44 |
|
|
| 45 |
|
#include "brains/SimInfo.hpp" |
| 46 |
< |
#include "types/AtomType.hpp" |
| 46 |
> |
#include "nonbonded/NonBondedInteraction.hpp" |
| 47 |
|
|
| 48 |
|
using namespace std; |
| 49 |
|
namespace OpenMD { |
| 92 |
|
virtual void distributeIntermediateData() = 0; |
| 93 |
|
virtual void collectData() = 0; |
| 94 |
|
|
| 95 |
< |
virtual unsigned int getNcutoffGroupsI() = 0; |
| 96 |
< |
virtual unsigned int getNcutoffGroupsJ() = 0; |
| 95 |
> |
// neighbor list routines |
| 96 |
> |
virtual bool checkNeighborList() = 0; |
| 97 |
> |
virtual vector<pair<int, int> > buildNeighborList() = 0; |
| 98 |
|
|
| 99 |
< |
virtual vector<int> getAtomsInGroupI(int whichCGI) = 0; |
| 100 |
< |
virtual vector<int> getAtomsInGroupJ(int whichCGJ) = 0; |
| 99 |
> |
// group bookkeeping |
| 100 |
> |
virtual pair<int, int> getGroupTypes(int cg1, int cg2) = 0; |
| 101 |
|
|
| 102 |
< |
virtual AtomType* getAtomTypeI(int whichAtomI) = 0; |
| 103 |
< |
virtual AtomType* getAtomTypeJ(int whichAtomJ) = 0; |
| 102 |
> |
// Group->atom bookkeeping |
| 103 |
> |
virtual vector<int> getAtomsInGroupI(int cg1) = 0; |
| 104 |
> |
virtual vector<int> getAtomsInGroupJ(int cg2) = 0; |
| 105 |
> |
virtual Vector3d getAtomToGroupVectorI(int atom1, int cg1) = 0; |
| 106 |
> |
virtual Vector3d getAtomToGroupVectorJ(int atom2, int cg2) = 0; |
| 107 |
> |
virtual RealType getMfactI(int atom1) = 0; |
| 108 |
> |
virtual RealType getMfactJ(int atom2) = 0; |
| 109 |
> |
|
| 110 |
> |
// spatial data |
| 111 |
> |
virtual Vector3d getIntergroupVector(int cg1, int cg2) = 0; |
| 112 |
> |
virtual Vector3d getInteratomicVector(int atom1, int atom2) = 0; |
| 113 |
> |
|
| 114 |
> |
// atom bookkeeping |
| 115 |
> |
virtual vector<int> getAtomList() = 0; |
| 116 |
> |
virtual vector<int> getSkipsForAtom(int atom1) = 0 |
| 117 |
> |
virtual bool skipAtomPair(int atom1, int atom2) = 0; |
| 118 |
> |
virtual void addForceToAtomI(int atom1, Vector3d fg) = 0; |
| 119 |
> |
virtual void addForceToAtomJ(int atom2, Vector3d fg) = 0; |
| 120 |
> |
|
| 121 |
> |
// filling interaction blocks with pointers |
| 122 |
> |
virtual InteractionData fillInteractionData(int atom1, int atom2) = 0; |
| 123 |
> |
virtual InteractionData fillSkipData(int atom1, int atom2) = 0; |
| 124 |
> |
virtual SelfData fillSelfData(int atom1) = 0; |
| 125 |
|
|
| 126 |
|
protected: |
| 127 |
|
SimInfo* info_; |
