#include <QCPartSubDomain.hpp>
Definition at line 33 of file QCPartSubDomain.hpp.
Public Member Functions | |
void | addAtomsInBuffers (const QCAtoms &atoms, QCPartSubDomain &domain, int localOverlapSubDomain, QCFloat buffer1, QCFloat buffer2, bool useFrag) |
void | addAtomsInKernel (const QCAtoms &atoms, bool useFrag) |
void | addIndexInCut (int i, int num) |
void | addIndexInKernel (int num) |
void | addIndexInOverlap (int i, int num) |
void | addNeighbor (int idx) |
void | addNeighbors (int *idxs, int nb) |
void | computeNumbers (void) |
vector< int > & | getAtomIsInKernel (void) |
vector< int > & | getAtomsInKernel (void) |
vector< int > & | getAtomsInShell1 (int i) |
vector< int > & | getAtomsInShell2 (int i) |
int | getId (void) const |
int | getLoad (void) const |
int * | getLocalNum (void) |
int | getLocalNumberOfSubdomain (int num) |
int | getNbAtoms (void) const |
int | getNbAtomsKernel (void) const |
int | getNbAtomsShell1 (int i) const |
int | getNbAtomsShell2 (int i) const |
int | getNbNeighbors (void) const |
int & | getNbOverlp (void) |
int | getNbShared (int i) const |
int | getNeighborIdx (int i) const |
int | getNeighborPos (int id) const |
int | getSharedAtoms (int i) const |
vector< int > & | getSharedAtomsVect (void) |
QCFloat | getXLength (void) const |
void | getXMax (QCPoint3D ©) const |
void | getXMin (QCPoint3D ©) const |
bool | initNbOverlapDomain (void) |
QCPartSubDomain (void) | |
void | resetData (void) |
void | setIds (int anId, int idx, int idy=0, int idz=0) |
void | setLoadInKernel (int l) |
void | setLoadInShell1 (int l) |
void | setLoadInShell2 (int l) |
void | setXMax (const QCPoint3D &p) |
void | setXMin (const QCPoint3D &p) |
void | write (void) |
~QCPartSubDomain (void) | |
Private Attributes | |
vector< int > | atomIsInKernel |
vector< int > | atomsInKernel |
vector< int > * | atomsInShell1 |
vector< int > * | atomsInShell2 |
QCFloat | boxDims [DIM] |
int | id |
int | localNum [DIM] |
int | nbAtoms |
int | nbAtomsCore |
int | nbAtomsShell1 |
int | nbAtomsShell2 |
int | nbOverlp |
vector< int > | nbSharedAtoms |
vector< int > | neighborsIdxs |
int | weight [NB_ZONES] |
QCPoint3D | xMax |
QCPoint3D | xMin |
Static Private Attributes | |
static const int | DIM = QCAtoms::DIMENSION |
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Definition at line 33 of file QCPartSubDomain.cpp. |
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Definition at line 56 of file QCPartSubDomain.cpp. References atomsInShell1, and atomsInShell2. |
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Definition at line 169 of file QCPartSubDomain.cpp. References addIndexInCut(), addIndexInOverlap(), atomIsInKernel, COORDX, COORDY, COORDZ, DIM, FQCAbs(), FQCMax(), getAtomIsInKernel(), getAtomsInKernel(), QCAtoms::getCoordsAt(), getId(), getLocalNum(), getLocalNumberOfSubdomain(), id, QCAtomIn::localNum, localNum, QCAtomIn::numDomain, QC_SHELL1, QC_SHELL2, QCAtomIn::typeZone, xMax, and xMin. Referenced by QCLinearPartitioner< TPSystem >::setAtomsInBuffers(). Here is the call graph for this function: ![]() |
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Definition at line 134 of file QCPartSubDomain.cpp. References atomIsInKernel, atomsInKernel, COORDX, COORDY, COORDZ, DIM, QCAtoms::getCoordsAt(), QCAtoms::getNbAtoms(), nbAtoms, nbAtomsCore, xMax, and xMin. Referenced by QCLinearPartitioner< TPSystem >::setAtomsInKernel(). Here is the call graph for this function: ![]() |
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Definition at line 242 of file QCPartSubDomain.hpp. References atomsInShell2, nbAtoms, and nbAtomsShell2. Referenced by addAtomsInBuffers(). |
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Definition at line 222 of file QCPartSubDomain.hpp. References atomsInKernel, nbAtoms, and nbAtomsCore. |
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Definition at line 232 of file QCPartSubDomain.hpp. References atomsInShell1, nbAtoms, and nbAtomsShell1. Referenced by addAtomsInBuffers(). |
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Definition at line 264 of file QCPartSubDomain.hpp. References neighborsIdxs. Referenced by QCLinearPartitioner< TPSystem >::setNeighbors(). |
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Definition at line 271 of file QCPartSubDomain.hpp. References neighborsIdxs. |
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Definition at line 320 of file QCPartSubDomain.cpp. References atomsInKernel, atomsInShell1, atomsInShell2, nbAtoms, nbAtomsCore, nbAtomsShell1, nbAtomsShell2, nbOverlp, neighborsIdxs, and QC_TRACE_PART. Referenced by QCLinearPartitioner< TPSystem >::partitioning(). |
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Definition at line 139 of file QCPartSubDomain.hpp. References atomIsInKernel. Referenced by addAtomsInBuffers(). |
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Definition at line 113 of file QCPartSubDomain.hpp. References atomsInKernel. Referenced by addAtomsInBuffers(), QCLinearPartitioner< TPSystem >::setAtomZones(), and QCLinearPartitioner< TPSystem >::setLoad(). |
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Definition at line 119 of file QCPartSubDomain.hpp. References atomsInShell1. Referenced by QCLinearPartitioner< TPSystem >::setAtomZones(), and QCLinearPartitioner< TPSystem >::setLoad(). |
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Definition at line 125 of file QCPartSubDomain.hpp. References atomsInShell2. Referenced by QCLinearPartitioner< TPSystem >::setAtomZones(), and QCLinearPartitioner< TPSystem >::setLoad(). |
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Return the Id of the current subdomain Definition at line 49 of file QCPartSubDomain.hpp. References id. Referenced by addAtomsInBuffers(). |
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Definition at line 152 of file QCPartSubDomain.hpp. References QC_CORE, QC_SHELL1, QC_SHELL2, and weight. Referenced by QCSubDomain::allocStructures(), and QCLinearPartitioner< TPSystem >::equilibrateAOs(). |
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Definition at line 107 of file QCPartSubDomain.hpp. References localNum. Referenced by addAtomsInBuffers(). |
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Definition at line 160 of file QCPartSubDomain.hpp. References neighborsIdxs. Referenced by addAtomsInBuffers(). |
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Return the number of atoms in the partition Definition at line 53 of file QCPartSubDomain.hpp. References nbAtoms. Referenced by QCSubDomain::allocStructures(). |
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Definition at line 101 of file QCPartSubDomain.hpp. References atomsInKernel. Referenced by QCLinearPartitioner< TPSystem >::setAtomsInKernel(). |
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Definition at line 120 of file QCPartSubDomain.hpp. References atomsInShell1. Referenced by QCSubDomain::allocStructures(), and getNbShared(). |
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Definition at line 127 of file QCPartSubDomain.hpp. References atomsInShell2. Referenced by QCSubDomain::allocStructures(), and getNbShared(). |
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Return the number of neigboors of the current partition Definition at line 57 of file QCPartSubDomain.hpp. References neighborsIdxs. Referenced by QCSubDomain::allocStructures(), and QCLinearPartitioner< TPSystem >::equilibrateAOs(). |
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Definition at line 319 of file QCPartSubDomain.hpp. References nbOverlp. Referenced by QCLinearPartitioner< TPSystem >::setAtomZones(). |
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Definition at line 132 of file QCPartSubDomain.hpp. References getNbAtomsShell1(), and getNbAtomsShell2(). Here is the call graph for this function: ![]() |
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Return the partition Index of neigboor i Definition at line 61 of file QCPartSubDomain.hpp. References neighborsIdxs. Referenced by QCSubDomain::allocStructures(), and QCLinearPartitioner< TPSystem >::setAtomsInBuffers(). |
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Definition at line 65 of file QCPartSubDomain.hpp. References neighborsIdxs. |
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Definition at line 317 of file QCPartSubDomain.hpp. References nbSharedAtoms. |
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Definition at line 315 of file QCPartSubDomain.hpp. References nbSharedAtoms. Referenced by QCLinearPartitioner< TPSystem >::setAtomZones(). |
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Definition at line 145 of file QCPartSubDomain.hpp. Referenced by QCLinearPartitioner< TPSystem >::equilibrateAOs(). |
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Definition at line 91 of file QCPartSubDomain.hpp. References COORDX, COORDY, COORDZ, and xMax. Referenced by QCLinearPartitioner< TPSystem >::equilibrateAOs(). |
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Definition at line 81 of file QCPartSubDomain.hpp. References COORDX, COORDY, COORDZ, and xMin. Referenced by QCLinearPartitioner< TPSystem >::equilibrateAOs(). |
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Definition at line 100 of file QCPartSubDomain.cpp. References atomsInShell1, atomsInShell2, and neighborsIdxs. Referenced by QCLinearPartitioner< TPSystem >::setNeighbors(). |
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Definition at line 76 of file QCPartSubDomain.cpp. References atomIsInKernel, atomsInKernel, atomsInShell1, atomsInShell2, nbAtoms, nbAtomsCore, nbAtomsShell1, nbAtomsShell2, neighborsIdxs, QC_CORE, QC_SHELL1, QC_SHELL2, and weight. Referenced by QCLinearPartitioner< TPSystem >::resetData(). |
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Definition at line 173 of file QCPartSubDomain.hpp. References COORDX, COORDY, COORDZ, and localNum. Referenced by QCLinearPartitioner< TPSystem >::setNeighbors(). |
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Definition at line 204 of file QCPartSubDomain.hpp. References QC_CORE, and weight. Referenced by QCLinearPartitioner< TPSystem >::setLoad(). |
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Definition at line 210 of file QCPartSubDomain.hpp. References QC_SHELL1, and weight. Referenced by QCLinearPartitioner< TPSystem >::setLoad(). |
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Definition at line 216 of file QCPartSubDomain.hpp. References QC_SHELL2, and weight. Referenced by QCLinearPartitioner< TPSystem >::setLoad(). |
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Definition at line 194 of file QCPartSubDomain.hpp. References COORDX, COORDY, COORDZ, and xMax. Referenced by QCLinearPartitioner< TPSystem >::equilibrateAOs(), and QCLinearPartitioner< TPSystem >::setXMinXMax(). |
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Definition at line 184 of file QCPartSubDomain.hpp. References COORDX, COORDY, COORDZ, and xMin. Referenced by QCLinearPartitioner< TPSystem >::equilibrateAOs(), and QCLinearPartitioner< TPSystem >::setXMinXMax(). |
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Print subdomain information Definition at line 278 of file QCPartSubDomain.cpp. References atomsInKernel, atomsInShell1, atomsInShell2, localNum, nbAtoms, nbAtomsCore, nbAtomsShell1, nbAtomsShell2, nbOverlp, nbSharedAtoms, neighborsIdxs, QC_TRACE_PART, xMax, and xMin. |
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Definition at line 361 of file QCPartSubDomain.hpp. Referenced by addAtomsInBuffers(), addAtomsInKernel(), getAtomIsInKernel(), and resetData(). |
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Definition at line 360 of file QCPartSubDomain.hpp. Referenced by addAtomsInKernel(), addIndexInKernel(), computeNumbers(), getAtomsInKernel(), getNbAtomsKernel(), resetData(), and write(). |
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Definition at line 362 of file QCPartSubDomain.hpp. Referenced by addIndexInOverlap(), computeNumbers(), getAtomsInShell1(), getNbAtomsShell1(), initNbOverlapDomain(), resetData(), write(), and ~QCPartSubDomain(). |
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Definition at line 363 of file QCPartSubDomain.hpp. Referenced by addIndexInCut(), computeNumbers(), getAtomsInShell2(), getNbAtomsShell2(), initNbOverlapDomain(), resetData(), write(), and ~QCPartSubDomain(). |
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Definition at line 357 of file QCPartSubDomain.hpp. |
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Definition at line 347 of file QCPartSubDomain.hpp. Referenced by addAtomsInBuffers(), and addAtomsInKernel(). |
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Definition at line 348 of file QCPartSubDomain.hpp. Referenced by addAtomsInBuffers(), and getId(). |
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Definition at line 349 of file QCPartSubDomain.hpp. Referenced by addAtomsInBuffers(), getLocalNum(), setIds(), and write(). |
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Definition at line 350 of file QCPartSubDomain.hpp. Referenced by addAtomsInKernel(), addIndexInCut(), addIndexInKernel(), addIndexInOverlap(), computeNumbers(), getNbAtoms(), resetData(), and write(). |
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Definition at line 351 of file QCPartSubDomain.hpp. Referenced by addAtomsInKernel(), addIndexInKernel(), computeNumbers(), resetData(), and write(). |
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Definition at line 352 of file QCPartSubDomain.hpp. Referenced by addIndexInOverlap(), computeNumbers(), resetData(), and write(). |
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Definition at line 353 of file QCPartSubDomain.hpp. Referenced by addIndexInCut(), computeNumbers(), resetData(), and write(). |
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Definition at line 365 of file QCPartSubDomain.hpp. Referenced by computeNumbers(), getNbOverlp(), and write(). |
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Definition at line 364 of file QCPartSubDomain.hpp. Referenced by getSharedAtoms(), getSharedAtomsVect(), and write(). |
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Definition at line 359 of file QCPartSubDomain.hpp. Referenced by addNeighbor(), addNeighbors(), computeNumbers(), getLocalNumberOfSubdomain(), getNbNeighbors(), getNeighborIdx(), getNeighborPos(), initNbOverlapDomain(), resetData(), and write(). |
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Definition at line 354 of file QCPartSubDomain.hpp. Referenced by getLoad(), resetData(), setLoadInKernel(), setLoadInShell1(), and setLoadInShell2(). |
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Definition at line 356 of file QCPartSubDomain.hpp. Referenced by addAtomsInBuffers(), addAtomsInKernel(), getXLength(), getXMax(), setXMax(), and write(). |
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Definition at line 355 of file QCPartSubDomain.hpp. Referenced by addAtomsInBuffers(), addAtomsInKernel(), getXLength(), getXMin(), setXMin(), and write(). |