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* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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|
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< |
#ifndef PARALLEL_FORCEDECOMPOSITION_HPP |
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< |
#define PARALLEL_FORCEDECOMPOSITION_HPP |
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> |
#ifndef PARALLEL_FORCEMATRIXDECOMPOSITION_HPP |
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> |
#define PARALLEL_FORCEMATRIXDECOMPOSITION_HPP |
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|
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< |
#include "Parallel/Decomposition.hpp" |
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< |
#include "Parallel/Communicator.hpp" |
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> |
#include "Parallel/ForceDecomposition.hpp" |
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#include "math/SquareMatrix3.hpp" |
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|
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+ |
#ifdef IS_MPI |
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#include "Parallel/Communicator.hpp" |
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#endif |
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|
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using namespace std; |
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namespace OpenMD { |
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|
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< |
class ForceDecomposition : public Decomposition { |
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> |
class ForceMatrixDecomposition : public ForceDecomposition { |
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public: |
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< |
ForceDecomposition(Snapshot* sman); |
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> |
ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {sman_ = info_->getSnapshotManager();} |
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void distributeInitialData(); |
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void distributeData(); |
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void collectIntermediateData(); |
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void distributeIntermediateData(); |
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void collectData(); |
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|
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< |
unsigned int getNcutoffGroupsI(); |
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unsigned int getNcutoffGroupsJ(); |
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> |
// neighbor list routines |
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> |
bool checkNeighborList(); |
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> |
vector<pair<int, int> > buildNeighborList(); |
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|
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vector<int> getAtomsInGroupI(int whichCGI); |
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vector<int> getAtomsInGroupJ(int whichCGJ); |
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> |
// group bookkeeping |
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> |
pair<int, int> getGroupTypes(int cg1, int cg2); |
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|
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< |
AtomType* getAtomTypeI(int whichAtomI); |
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AtomType* getAtomTypeJ(int whichAtomJ); |
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> |
// Group->atom bookkeeping |
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> |
vector<int> getAtomsInGroupRow(int cg1); |
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> |
vector<int> getAtomsInGroupColumn(int cg2); |
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> |
Vector3d getAtomToGroupVectorRow(int atom1, int cg1); |
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> |
Vector3d getAtomToGroupVectorColumn(int atom2, int cg2); |
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> |
RealType getMfactRow(int atom1); |
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> |
RealType getMfactColumn(int atom2); |
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|
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< |
#ifdef IS_MPI |
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< |
|
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< |
Comm<I, RealType>* AtomCommRealI; |
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< |
Comm<I, Vector3d>* AtomCommVectorI; |
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< |
Comm<I, Mat3x3d>* AtomCommMatrixI; |
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> |
// spatial data |
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> |
Vector3d getIntergroupVector(int cg1, int cg2); |
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> |
Vector3d getInteratomicVector(int atom1, int atom2); |
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> |
|
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> |
// atom bookkeeping |
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> |
vector<int> getAtomList(); |
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> |
vector<int> getSkipsForAtom(int atom1); |
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> |
bool skipAtomPair(int atom1, int atom2); |
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> |
void addForceToAtomRow(int atom1, Vector3d fg); |
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> |
void addForceToAtomColumn(int atom2, Vector3d fg); |
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|
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< |
Comm<J, RealType>* AtomCommRealJ; |
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< |
Comm<J, Vector3d>* AtomCommVectorJ; |
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< |
Comm<J, Mat3x3d>* AtomCommMatrixJ; |
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> |
// filling interaction blocks with pointers |
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> |
InteractionData fillInteractionData(int atom1, int atom2); |
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> |
InteractionData fillSkipData(int atom1, int atom2); |
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> |
SelfData fillSelfData(int atom1); |
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|
| 95 |
< |
Comm<I, Vector3d>* cgCommVectorI; |
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< |
Comm<J, Vector3d>* cgCommVectorJ; |
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< |
|
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> |
private: |
| 96 |
> |
SnapshotManager* sman_; |
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> |
#ifdef IS_MPI |
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> |
Communicator<Row, int>* AtomCommIntRow; |
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> |
Communicator<Row, RealType>* AtomCommRealRow; |
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> |
Communicator<Row, Vector3d>* AtomCommVectorRow; |
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> |
Communicator<Row, Mat3x3d>* AtomCommMatrixRow; |
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> |
|
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> |
Communicator<Column, int>* AtomCommIntColumn; |
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> |
Communicator<Column, RealType>* AtomCommRealColumn; |
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> |
Communicator<Column, Vector3d>* AtomCommVectorColumn; |
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> |
Communicator<Column, Mat3x3d>* AtomCommMatrixColumn; |
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> |
|
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> |
Communicator<Row, int>* cgCommIntRow; |
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> |
Communicator<Row, Vector3d>* cgCommVectorRow; |
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> |
Communicator<Column, int>* cgCommIntColumn; |
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> |
Communicator<Column, Vector3d>* cgCommVectorColumn; |
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> |
|
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> |
vector<vector<RealType> > pot_row; |
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> |
vector<vector<RealType> > pot_col; |
| 115 |
> |
vector<int> identsRow; |
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> |
vector<int> identsCol; |
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> |
|
| 118 |
> |
vector<int> AtomLocalToGlobal; |
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> |
vector<int> AtomRowToGlobal; |
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> |
vector<int> AtomColToGlobal; |
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> |
vector<int> cgLocalToGlobal; |
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> |
vector<int> cgRowToGlobal; |
| 123 |
> |
vector<int> cgColToGlobal; |
| 124 |
|
#endif |
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+ |
vector<RealType> pot_local; |
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}; |
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|
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} |
