OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::ForceMatrixDecomposition Class Reference

#include <ForceMatrixDecomposition.hpp>

Inheritance diagram for OpenMD::ForceMatrixDecomposition:
OpenMD::ForceDecomposition

Public Member Functions

 ForceMatrixDecomposition (SimInfo *info, InteractionManager *iMan)
 
void distributeInitialData ()
 
void zeroWorkArrays ()
 
void distributeData ()
 
void collectIntermediateData ()
 
void distributeIntermediateData ()
 
void collectSelfData ()
 
void collectData ()
 
void buildNeighborList (vector< int > &neighborList, vector< int > &point)
 
Vector3dgetGroupVelocityColumn (int cg2)
 
vector< int > & getAtomsInGroupRow (int cg1)
 
vector< int > & getAtomsInGroupColumn (int cg2)
 
Vector3d getAtomToGroupVectorRow (int atom1, int cg1)
 
Vector3d getAtomToGroupVectorColumn (int atom2, int cg2)
 
RealType & getMassFactorRow (int atom1)
 
RealType & getMassFactorColumn (int atom2)
 
Vector3d getIntergroupVector (int cg1, int cg2)
 
Vector3d getInteratomicVector (int atom1, int atom2)
 
int & getNAtomsInRow ()
 
int getTopologicalDistance (int atom1, int atom2)
 
vector< int > & getExcludesForAtom (int atom1)
 
bool skipAtomPair (int atom1, int atom2, int cg1, int cg2)
 
bool excludeAtomPair (int atom1, int atom2)
 
int getGlobalIDRow (int atom1)
 
int getGlobalIDCol (int atom1)
 
int getGlobalID (int atom1)
 
void addForceToAtomRow (int atom1, Vector3d fg)
 
void addForceToAtomColumn (int atom2, Vector3d fg)
 
Vector3dgetAtomVelocityColumn (int atom2)
 
void fillInteractionData (InteractionData &idat, int atom1, int atom2, bool newAtom1=true)
 
void unpackInteractionData (InteractionData &idat, int atom1, int atom2)
 
- Public Member Functions inherited from OpenMD::ForceDecomposition
 ForceDecomposition (SimInfo *info, InteractionManager *iMan)
 
virtual ~ForceDecomposition ()
 
virtual potVecgetSelfPotential ()
 
virtual potVecgetPairwisePotential ()
 
virtual potVecgetExcludedPotential ()
 
virtual potVecgetSelectedPotential ()
 
virtual potVecgetExcludedSelfPotential ()
 
virtual potVecgetSelectedSelfPotential ()
 
virtual bool checkNeighborList ()
 
void setCutoffRadius (RealType rCut)
 
virtual void fillSelfData (SelfData &sdat, int atom1)
 
virtual void addToHeatFlux (Vector3d hf)
 
virtual void setHeatFlux (Vector3d hf)
 

Public Attributes

vector< int > cgRowToGlobal
 
vector< int > cgColToGlobal
 

Private Attributes

int nLocal_
 
int nGroups_
 
vector< int > AtomLocalToGlobal
 
vector< int > cgLocalToGlobal
 
vector< RealType > groupCutoff
 
vector< int > groupToGtype
 
DataStorage atomRowData
 
DataStorage atomColData
 
DataStorage cgRowData
 
DataStorage cgColData
 
int nAtomsInRow_
 
int nAtomsInCol_
 
int nGroupsInRow_
 
int nGroupsInCol_
 
Communicator< RowrowComm
 
Communicator< ColumncolComm
 
Plan< int > * AtomPlanIntRow
 
Plan< RealType > * AtomPlanRealRow
 
Plan< Vector3d > * AtomPlanVectorRow
 
Plan< Mat3x3d > * AtomPlanMatrixRow
 
Plan< potVec > * AtomPlanPotRow
 
Plan< int > * AtomPlanIntColumn
 
Plan< RealType > * AtomPlanRealColumn
 
Plan< Vector3d > * AtomPlanVectorColumn
 
Plan< Mat3x3d > * AtomPlanMatrixColumn
 
Plan< potVec > * AtomPlanPotColumn
 
Plan< int > * cgPlanIntRow
 
Plan< Vector3d > * cgPlanVectorRow
 
Plan< int > * cgPlanIntColumn
 
Plan< Vector3d > * cgPlanVectorColumn
 
vector< potVecpot_row
 
vector< potVecpot_col
 
vector< potVecexpot_row
 
vector< potVecexpot_col
 
vector< potVecselepot_row
 
vector< potVecselepot_col
 
vector< int > identsRow
 
vector< int > identsCol
 
vector< int > regionsRow
 
vector< int > regionsCol
 
vector< AtomType * > atypesRow
 
vector< AtomType * > atypesCol
 
vector< int > AtomRowToGlobal
 
vector< int > AtomColToGlobal
 
vector< vector< int > > cellListRow_
 
vector< vector< int > > cellListCol_
 
vector< vector< int > > groupListRow_
 
vector< vector< int > > groupListCol_
 
vector< RealType > massFactorsRow
 
vector< RealType > massFactorsCol
 
vector< int > regionRow
 
vector< int > regionCol
 

Additional Inherited Members

- Protected Attributes inherited from OpenMD::ForceDecomposition
SimInfoinfo_
 
SnapshotManagersman_
 
Snapshotsnap_
 
ForceFieldff_
 
InteractionManagerinteractionMan_
 
int storageLayout_
 
bool needVelocities_
 
bool usePeriodicBoundaryConditions_
 
RealType skinThickness_
 
RealType rCut_
 
RealType rList_
 
RealType rListSq_
 
vector< int > idents
 
vector< int > regions
 
potVec pairwisePot
 
potVec selfPot
 
potVec excludedPot
 
potVec excludedSelfPot
 
potVec selectedPot
 
potVec selectedSelfPot
 
vector< vector< int > > toposForAtom
 
vector< vector< int > > topoDist
 
vector< vector< int > > excludesForAtom
 
vector< vector< int > > groupList_
 
vector< RealType > massFactors
 
vector< AtomType * > atypesLocal
 
vector< Vector3icellOffsets_
 
Vector3i nCells_
 
vector< vector< int > > cellList_
 
vector< Vector3dsaved_CG_positions_
 

Detailed Description

Definition at line 57 of file ForceMatrixDecomposition.hpp.

Constructor & Destructor Documentation

◆ ForceMatrixDecomposition()

OpenMD::ForceMatrixDecomposition::ForceMatrixDecomposition ( SimInfo info,
InteractionManager iMan 
)

Member Function Documentation

◆ addForceToAtomColumn()

void OpenMD::ForceMatrixDecomposition::addForceToAtomColumn ( int  atom2,
Vector3d  fg 
)
virtual

◆ addForceToAtomRow()

void OpenMD::ForceMatrixDecomposition::addForceToAtomRow ( int  atom1,
Vector3d  fg 
)
virtual

◆ buildNeighborList()

◆ collectData()

◆ collectIntermediateData()

◆ collectSelfData()

◆ distributeData()

◆ distributeInitialData()

void OpenMD::ForceMatrixDecomposition::distributeInitialData ( )
virtual

distributeInitialData is essentially a copy of the older fortran SimulationSetup

Implements OpenMD::ForceDecomposition.

Definition at line 89 of file ForceMatrixDecomposition.cpp.

References atomColData, AtomColToGlobal, AtomLocalToGlobal, AtomPlanIntColumn, AtomPlanIntRow, AtomPlanMatrixColumn, AtomPlanMatrixRow, AtomPlanPotColumn, AtomPlanPotRow, AtomPlanRealColumn, AtomPlanRealRow, AtomPlanVectorColumn, AtomPlanVectorRow, atomRowData, AtomRowToGlobal, atypesCol, OpenMD::ForceDecomposition::atypesLocal, atypesRow, cgColData, cgColToGlobal, OpenMD::Snapshot::cgData, cgLocalToGlobal, cgPlanIntColumn, cgPlanIntRow, cgPlanVectorColumn, cgPlanVectorRow, cgRowData, cgRowToGlobal, colComm, OpenMD::DataStorage::dslPosition, OpenMD::DataStorage::dslVelocity, OpenMD::ForceDecomposition::excludesForAtom, expot_col, expot_row, OpenMD::ForceDecomposition::ff_, OpenMD::Plan< T >::gather(), OpenMD::ForceField::getAtomType(), OpenMD::Communicator< D >::getComm(), OpenMD::SnapshotManager::getCurrentSnapshot(), OpenMD::SimInfo::getExcludedInteractions(), OpenMD::SimInfo::getForceField(), OpenMD::SimInfo::getGlobalAtomIndices(), OpenMD::SimInfo::getGlobalGroupIndices(), OpenMD::SimInfo::getGlobalGroupMembership(), OpenMD::SimInfo::getIdentArray(), OpenMD::SimInfo::getMassFactors(), OpenMD::SimInfo::getNLocalCutoffGroups(), OpenMD::Snapshot::getNumberOfAtoms(), OpenMD::SimInfo::getOneFourInteractions(), OpenMD::SimInfo::getOneThreeInteractions(), OpenMD::SimInfo::getOneTwoInteractions(), OpenMD::SimInfo::getRegions(), OpenMD::Plan< T >::getSize(), OpenMD::SnapshotManager::getStorageLayout(), OpenMD::ForceDecomposition::groupList_, groupListCol_, groupListRow_, OpenMD::PairList::hasPair(), OpenMD::ForceDecomposition::idents, identsCol, identsRow, OpenMD::ForceDecomposition::info_, OpenMD::ForceDecomposition::massFactors, massFactorsCol, massFactorsRow, nAtomsInCol_, nAtomsInRow_, OpenMD::ForceDecomposition::needVelocities_, nGroups_, nGroupsInCol_, nGroupsInRow_, nLocal_, pot_col, pot_row, OpenMD::ForceDecomposition::regions, regionsCol, regionsRow, OpenMD::DataStorage::resize(), rowComm, selepot_col, selepot_row, OpenMD::DataStorage::setStorageLayout(), OpenMD::ForceDecomposition::sman_, OpenMD::ForceDecomposition::snap_, OpenMD::ForceDecomposition::storageLayout_, OpenMD::ForceDecomposition::topoDist, and OpenMD::ForceDecomposition::toposForAtom.

◆ distributeIntermediateData()

◆ excludeAtomPair()

bool OpenMD::ForceMatrixDecomposition::excludeAtomPair ( int  atom1,
int  atom2 
)
virtual

We need to handle the interactions for atoms who are involved in the same rigid body as well as some short range interactions (bonds, bends, torsions) differently from other interactions. We'll still visit the pairwise routines, but with a flag that tells those routines to exclude the pair from direct long range interactions. Some indirect interactions (notably reaction field) must still be handled for these pairs.

Implements OpenMD::ForceDecomposition.

Definition at line 1018 of file ForceMatrixDecomposition.cpp.

References OpenMD::ForceDecomposition::excludesForAtom.

Referenced by fillInteractionData().

◆ fillInteractionData()

void OpenMD::ForceMatrixDecomposition::fillInteractionData ( InteractionData idat,
int  atom1,
int  atom2,
bool  newAtom1 = true 
)
virtual

Implements OpenMD::ForceDecomposition.

Definition at line 1049 of file ForceMatrixDecomposition.cpp.

References OpenMD::InteractionData::A1, OpenMD::InteractionData::A2, OpenMD::DataStorage::aMat, OpenMD::InteractionData::atid1, OpenMD::InteractionData::atid2, atomColData, OpenMD::Snapshot::atomData, atomRowData, OpenMD::DataStorage::density, OpenMD::InteractionData::dfrho1, OpenMD::InteractionData::dfrho2, OpenMD::DataStorage::dipole, OpenMD::InteractionData::dipole1, OpenMD::InteractionData::dipole2, OpenMD::DataStorage::dslAmat, OpenMD::DataStorage::dslDensity, OpenMD::DataStorage::dslDipole, OpenMD::DataStorage::dslFlucQPosition, OpenMD::DataStorage::dslFunctional, OpenMD::DataStorage::dslFunctionalDerivative, OpenMD::DataStorage::dslParticlePot, OpenMD::DataStorage::dslQuadrupole, OpenMD::DataStorage::dslSkippedCharge, OpenMD::DataStorage::dslTorque, excludeAtomPair(), OpenMD::InteractionData::excluded, OpenMD::InteractionData::flucQ1, OpenMD::InteractionData::flucQ2, OpenMD::DataStorage::flucQPos, OpenMD::InteractionData::frho1, OpenMD::InteractionData::frho2, OpenMD::DataStorage::functional, OpenMD::DataStorage::functionalDerivative, OpenMD::ForceDecomposition::idents, identsCol, identsRow, OpenMD::DataStorage::particlePot, OpenMD::InteractionData::particlePot1, OpenMD::InteractionData::particlePot2, OpenMD::DataStorage::quadrupole, OpenMD::InteractionData::quadrupole1, OpenMD::InteractionData::quadrupole2, OpenMD::ForceDecomposition::regions, regionsCol, regionsRow, OpenMD::InteractionData::rho1, OpenMD::InteractionData::rho2, OpenMD::InteractionData::sameRegion, OpenMD::DataStorage::skippedCharge, OpenMD::InteractionData::skippedCharge1, OpenMD::InteractionData::skippedCharge2, OpenMD::ForceDecomposition::snap_, OpenMD::ForceDecomposition::storageLayout_, OpenMD::InteractionData::t1, OpenMD::InteractionData::t2, and OpenMD::DataStorage::torque.

◆ getAtomsInGroupColumn()

vector< int > & OpenMD::ForceMatrixDecomposition::getAtomsInGroupColumn ( int  cg2)
virtual

◆ getAtomsInGroupRow()

vector< int > & OpenMD::ForceMatrixDecomposition::getAtomsInGroupRow ( int  cg1)
virtual

returns the list of atoms belonging to this group.

Implements OpenMD::ForceDecomposition.

Definition at line 853 of file ForceMatrixDecomposition.cpp.

References OpenMD::ForceDecomposition::groupList_, and groupListRow_.

◆ getAtomToGroupVectorColumn()

◆ getAtomToGroupVectorRow()

◆ getAtomVelocityColumn()

Vector3d & OpenMD::ForceMatrixDecomposition::getAtomVelocityColumn ( int  atom2)
virtual

◆ getExcludesForAtom()

vector< int > & OpenMD::ForceMatrixDecomposition::getExcludesForAtom ( int  atom1)
virtual

◆ getGlobalID()

int OpenMD::ForceMatrixDecomposition::getGlobalID ( int  atom1)
virtual

Implements OpenMD::ForceDecomposition.

Definition at line 1686 of file ForceMatrixDecomposition.cpp.

References AtomLocalToGlobal.

◆ getGlobalIDCol()

int OpenMD::ForceMatrixDecomposition::getGlobalIDCol ( int  atom1)
virtual

Implements OpenMD::ForceDecomposition.

Definition at line 1678 of file ForceMatrixDecomposition.cpp.

References AtomColToGlobal.

◆ getGlobalIDRow()

int OpenMD::ForceMatrixDecomposition::getGlobalIDRow ( int  atom1)
virtual

Implements OpenMD::ForceDecomposition.

Definition at line 1670 of file ForceMatrixDecomposition.cpp.

References AtomRowToGlobal.

◆ getGroupVelocityColumn()

Vector3d & OpenMD::ForceMatrixDecomposition::getGroupVelocityColumn ( int  cg2)
virtual

◆ getInteratomicVector()

◆ getIntergroupVector()

◆ getMassFactorColumn()

RealType & OpenMD::ForceMatrixDecomposition::getMassFactorColumn ( int  atom2)
virtual

◆ getMassFactorRow()

RealType & OpenMD::ForceMatrixDecomposition::getMassFactorRow ( int  atom1)
virtual

◆ getNAtomsInRow()

int & OpenMD::ForceMatrixDecomposition::getNAtomsInRow ( )
virtual

Implements OpenMD::ForceDecomposition.

Definition at line 842 of file ForceMatrixDecomposition.cpp.

References nAtomsInRow_, and nLocal_.

◆ getTopologicalDistance()

int OpenMD::ForceMatrixDecomposition::getTopologicalDistance ( int  atom1,
int  atom2 
)
virtual

◆ skipAtomPair()

bool OpenMD::ForceMatrixDecomposition::skipAtomPair ( int  atom1,
int  atom2,
int  cg1,
int  cg2 
)
virtual

We need to exclude some overcounted interactions that result from the parallel decomposition.

Implements OpenMD::ForceDecomposition.

Definition at line 972 of file ForceMatrixDecomposition.cpp.

References AtomColToGlobal, AtomLocalToGlobal, AtomRowToGlobal, and cgLocalToGlobal.

◆ unpackInteractionData()

◆ zeroWorkArrays()

Member Data Documentation

◆ atomColData

◆ AtomColToGlobal

vector<int> OpenMD::ForceMatrixDecomposition::AtomColToGlobal
private

◆ AtomLocalToGlobal

vector<int> OpenMD::ForceMatrixDecomposition::AtomLocalToGlobal
private

Definition at line 107 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData(), getGlobalID(), and skipAtomPair().

◆ AtomPlanIntColumn

Plan<int>* OpenMD::ForceMatrixDecomposition::AtomPlanIntColumn
private

Definition at line 132 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData().

◆ AtomPlanIntRow

Plan<int>* OpenMD::ForceMatrixDecomposition::AtomPlanIntRow
private

Definition at line 126 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData().

◆ AtomPlanMatrixColumn

Plan<Mat3x3d>* OpenMD::ForceMatrixDecomposition::AtomPlanMatrixColumn
private

Definition at line 135 of file ForceMatrixDecomposition.hpp.

Referenced by distributeData(), and distributeInitialData().

◆ AtomPlanMatrixRow

Plan<Mat3x3d>* OpenMD::ForceMatrixDecomposition::AtomPlanMatrixRow
private

Definition at line 129 of file ForceMatrixDecomposition.hpp.

Referenced by distributeData(), and distributeInitialData().

◆ AtomPlanPotColumn

Plan<potVec>* OpenMD::ForceMatrixDecomposition::AtomPlanPotColumn
private

Definition at line 136 of file ForceMatrixDecomposition.hpp.

Referenced by collectData(), and distributeInitialData().

◆ AtomPlanPotRow

Plan<potVec>* OpenMD::ForceMatrixDecomposition::AtomPlanPotRow
private

Definition at line 130 of file ForceMatrixDecomposition.hpp.

Referenced by collectData(), and distributeInitialData().

◆ AtomPlanRealColumn

Plan<RealType>* OpenMD::ForceMatrixDecomposition::AtomPlanRealColumn
private

◆ AtomPlanRealRow

Plan<RealType>* OpenMD::ForceMatrixDecomposition::AtomPlanRealRow
private

◆ AtomPlanVectorColumn

Plan<Vector3d>* OpenMD::ForceMatrixDecomposition::AtomPlanVectorColumn
private

◆ AtomPlanVectorRow

Plan<Vector3d>* OpenMD::ForceMatrixDecomposition::AtomPlanVectorRow
private

◆ atomRowData

◆ AtomRowToGlobal

vector<int> OpenMD::ForceMatrixDecomposition::AtomRowToGlobal
private

◆ atypesCol

vector<AtomType*> OpenMD::ForceMatrixDecomposition::atypesCol
private

Definition at line 160 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData().

◆ atypesRow

vector<AtomType*> OpenMD::ForceMatrixDecomposition::atypesRow
private

Definition at line 159 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData().

◆ cellListCol_

vector<vector<int> > OpenMD::ForceMatrixDecomposition::cellListCol_
private

Definition at line 171 of file ForceMatrixDecomposition.hpp.

Referenced by buildNeighborList().

◆ cellListRow_

vector<vector<int> > OpenMD::ForceMatrixDecomposition::cellListRow_
private

Definition at line 170 of file ForceMatrixDecomposition.hpp.

Referenced by buildNeighborList().

◆ cgColData

◆ cgColToGlobal

vector<int> OpenMD::ForceMatrixDecomposition::cgColToGlobal

Definition at line 167 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData().

◆ cgLocalToGlobal

vector<int> OpenMD::ForceMatrixDecomposition::cgLocalToGlobal
private

Definition at line 108 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData(), and skipAtomPair().

◆ cgPlanIntColumn

Plan<int>* OpenMD::ForceMatrixDecomposition::cgPlanIntColumn
private

Definition at line 140 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData().

◆ cgPlanIntRow

Plan<int>* OpenMD::ForceMatrixDecomposition::cgPlanIntRow
private

Definition at line 138 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData().

◆ cgPlanVectorColumn

Plan<Vector3d>* OpenMD::ForceMatrixDecomposition::cgPlanVectorColumn
private

Definition at line 141 of file ForceMatrixDecomposition.hpp.

Referenced by distributeData(), and distributeInitialData().

◆ cgPlanVectorRow

Plan<Vector3d>* OpenMD::ForceMatrixDecomposition::cgPlanVectorRow
private

Definition at line 139 of file ForceMatrixDecomposition.hpp.

Referenced by distributeData(), and distributeInitialData().

◆ cgRowData

DataStorage OpenMD::ForceMatrixDecomposition::cgRowData
private

◆ cgRowToGlobal

vector<int> OpenMD::ForceMatrixDecomposition::cgRowToGlobal

Definition at line 166 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData().

◆ colComm

Communicator<Column> OpenMD::ForceMatrixDecomposition::colComm
private

Definition at line 124 of file ForceMatrixDecomposition.hpp.

Referenced by collectData(), and distributeInitialData().

◆ expot_col

vector<potVec> OpenMD::ForceMatrixDecomposition::expot_col
private

◆ expot_row

vector<potVec> OpenMD::ForceMatrixDecomposition::expot_row
private

◆ groupCutoff

vector<RealType> OpenMD::ForceMatrixDecomposition::groupCutoff
private

Definition at line 109 of file ForceMatrixDecomposition.hpp.

◆ groupListCol_

vector<vector<int> > OpenMD::ForceMatrixDecomposition::groupListCol_
private

Definition at line 174 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData(), and getAtomsInGroupColumn().

◆ groupListRow_

vector<vector<int> > OpenMD::ForceMatrixDecomposition::groupListRow_
private

Definition at line 173 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData(), and getAtomsInGroupRow().

◆ groupToGtype

vector<int> OpenMD::ForceMatrixDecomposition::groupToGtype
private

Definition at line 110 of file ForceMatrixDecomposition.hpp.

◆ identsCol

vector<int> OpenMD::ForceMatrixDecomposition::identsCol
private

Definition at line 154 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData(), and fillInteractionData().

◆ identsRow

vector<int> OpenMD::ForceMatrixDecomposition::identsRow
private

Definition at line 153 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData(), and fillInteractionData().

◆ massFactorsCol

vector<RealType> OpenMD::ForceMatrixDecomposition::massFactorsCol
private

Definition at line 177 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData(), and getMassFactorColumn().

◆ massFactorsRow

vector<RealType> OpenMD::ForceMatrixDecomposition::massFactorsRow
private

Definition at line 176 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData(), and getMassFactorRow().

◆ nAtomsInCol_

int OpenMD::ForceMatrixDecomposition::nAtomsInCol_
private

Definition at line 119 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData().

◆ nAtomsInRow_

int OpenMD::ForceMatrixDecomposition::nAtomsInRow_
private

Definition at line 118 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData(), and getNAtomsInRow().

◆ nGroups_

int OpenMD::ForceMatrixDecomposition::nGroups_
private

Definition at line 106 of file ForceMatrixDecomposition.hpp.

Referenced by buildNeighborList(), and distributeInitialData().

◆ nGroupsInCol_

int OpenMD::ForceMatrixDecomposition::nGroupsInCol_
private

Definition at line 121 of file ForceMatrixDecomposition.hpp.

Referenced by buildNeighborList(), and distributeInitialData().

◆ nGroupsInRow_

int OpenMD::ForceMatrixDecomposition::nGroupsInRow_
private

Definition at line 120 of file ForceMatrixDecomposition.hpp.

Referenced by buildNeighborList(), and distributeInitialData().

◆ nLocal_

int OpenMD::ForceMatrixDecomposition::nLocal_
private

◆ pot_col

vector<potVec> OpenMD::ForceMatrixDecomposition::pot_col
private

◆ pot_row

vector<potVec> OpenMD::ForceMatrixDecomposition::pot_row
private

◆ regionCol

vector<int> OpenMD::ForceMatrixDecomposition::regionCol
private

Definition at line 180 of file ForceMatrixDecomposition.hpp.

◆ regionRow

vector<int> OpenMD::ForceMatrixDecomposition::regionRow
private

Definition at line 179 of file ForceMatrixDecomposition.hpp.

◆ regionsCol

vector<int> OpenMD::ForceMatrixDecomposition::regionsCol
private

Definition at line 157 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData(), and fillInteractionData().

◆ regionsRow

vector<int> OpenMD::ForceMatrixDecomposition::regionsRow
private

Definition at line 156 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData(), and fillInteractionData().

◆ rowComm

Communicator<Row> OpenMD::ForceMatrixDecomposition::rowComm
private

Definition at line 123 of file ForceMatrixDecomposition.hpp.

Referenced by distributeInitialData().

◆ selepot_col

vector<potVec> OpenMD::ForceMatrixDecomposition::selepot_col
private

◆ selepot_row

vector<potVec> OpenMD::ForceMatrixDecomposition::selepot_row
private

The documentation for this class was generated from the following files: