#include <BoxPartition.h>
Inheritance diagram for BoxPartition:
Definition at line 25 of file BoxPartition.h.
Public Member Functions | |
BoxPartition (const int size[3], const double &R_overlap, const double &R_cut) | |
BoxPartition (const int size1, const int size2, const int size3, const double &R_overlap, const double &R_cut) | |
BoxPartition (const int size, const double &R_overlap, const double &R_cut) | |
BoxPartition () | |
bool | partitionate (int n, const bool use_frag) |
~BoxPartition () | |
Protected Attributes | |
double | _axe1 [3] |
double | _axe2 [3] |
double | _axe3 [3] |
double | _gravityCenter [3] |
int | _gridOfPartition [3] |
double | _inertialMatrix [3][3] |
Private Member Functions | |
void | buildLocalNumerotation () |
bool | computeBoxEquilibrateCharge (const double &R_overlap, const double &R_cut) |
void | innerReperOfMolecule () |
void | projectOnInnerReper () |
bool | setAtomsInKernel () |
bool | setAtomsInOverlapAndCut () |
void | setNeigboors () |
void | setToZero () |
void | sortInFirstDimension (int *ordre) |
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Definition at line 30 of file BoxPartition.cpp. References _gridOfPartition, and setToZero(). Here is the call graph for this function: ![]() |
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Definition at line 36 of file BoxPartition.cpp. References _gridOfPartition, and setToZero(). Here is the call graph for this function: ![]() |
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Definition at line 42 of file BoxPartition.cpp. References _gridOfPartition. |
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Definition at line 48 of file BoxPartition.cpp. References _gridOfPartition. |
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Definition at line 53 of file BoxPartition.cpp. References setToZero(). Here is the call graph for this function: ![]() |
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Definition at line 546 of file BoxPartition.cpp. References PartitionBase< setOfAtoms >::_numberOfPartition. Referenced by partitionate(). |
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Definition at line 584 of file BoxPartition.cpp. References _gridOfPartition, PartitionBase< setOfAtoms >::_numberOfPartition, PartitionBase< setOfAtoms >::_subDomains, subDomain::getNumberOfNeighbors(), subDomain::getXLength(), subDomain::getXmax(), subDomain::getXmin(), subDomain::load(), subDomain::setXmax(), and subDomain::setXmin(). Referenced by partitionate(). Here is the call graph for this function: ![]() |
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Definition at line 68 of file BoxPartition.cpp. References _axe1, _axe2, _axe3, _gravityCenter, _inertialMatrix, PartitionBase< setOfAtoms >::_setOfAtoms, atomElement::_xyz, setOfAtoms::buildGravityCenter(), setOfAtoms::getElement(), and setOfAtoms::getNumberOfAtoms(). Referenced by partitionate(). Here is the call graph for this function: ![]() |
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Definition at line 173 of file BoxPartition.cpp. References _axe1, _axe2, _axe3, _gravityCenter, PartitionBase< setOfAtoms >::_setOfAtoms, atomElement::_xyz, setOfAtoms::getElement(), and setOfAtoms::getNumberOfAtoms(). Referenced by partitionate(). Here is the call graph for this function: ![]() |
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Definition at line 455 of file BoxPartition.cpp. References AtomIn::_localNum, PartitionBase< setOfAtoms >::_numberOfPartition, AtomIn::_numDomain, PartitionBase< setOfAtoms >::_setOfAtoms, PartitionBase< setOfAtoms >::_subDomains, AtomIn::_typeZone, atomElement::_xyz, subDomain::addIndexInKernel(), Core_Zone, subDomain::getAtomsIndexInKernel(), subDomain::getAtomsIsInKernel(), setOfAtoms::getElement(), subDomain::getLength(), setOfAtoms::getNumberOfAtoms(), subDomain::getXmin(), and subDomain::numberOfAtomsInKernel(). Referenced by partitionate(). Here is the call graph for this function: ![]() |
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Reimplemented from PartitionBase< setOfAtoms >. Definition at line 523 of file BoxPartition.cpp. References PartitionBase< setOfAtoms >::_numberOfPartition, PartitionBase< setOfAtoms >::_Rbuffer1, PartitionBase< setOfAtoms >::_Rbuffer2, PartitionBase< setOfAtoms >::_setOfAtoms, PartitionBase< setOfAtoms >::_subDomains, PartitionBase< setOfAtoms >::_useFrag, subDomain::addAtomsFromSubdomainInOverlapAndCut(), and subDomain::getNumberOfNeighbor(). Referenced by partitionate(). Here is the call graph for this function: ![]() |
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Definition at line 351 of file BoxPartition.cpp. References _gridOfPartition, PartitionBase< setOfAtoms >::_numberOfPartition, PartitionBase< setOfAtoms >::_subDomains, subDomain::addNeigboors(), subDomain::initNumberOfOverlapDomain(), and subDomain::setMyNumber(). Referenced by partitionate(). Here is the call graph for this function: ![]() |
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Definition at line 56 of file BoxPartition.cpp. References _axe1, _axe2, _axe3, _gravityCenter, and _inertialMatrix. Referenced by BoxPartition(), and ~BoxPartition(). |
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Definition at line 554 of file BoxPartition.cpp. References PartitionBase< setOfAtoms >::_charge, PartitionBase< setOfAtoms >::_setOfAtoms, atomElement::_xyz, setOfAtoms::getElement(), setOfAtoms::getNumberOfAtoms(), and setOfAtoms::swap(). Referenced by partitionate(). Here is the call graph for this function: ![]() |
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Definition at line 52 of file BoxPartition.h. Referenced by innerReperOfMolecule(), projectOnInnerReper(), and setToZero(). |
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Definition at line 53 of file BoxPartition.h. Referenced by innerReperOfMolecule(), projectOnInnerReper(), and setToZero(). |
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Definition at line 54 of file BoxPartition.h. Referenced by innerReperOfMolecule(), projectOnInnerReper(), and setToZero(). |
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Definition at line 50 of file BoxPartition.h. Referenced by innerReperOfMolecule(), projectOnInnerReper(), and setToZero(). |
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Definition at line 51 of file BoxPartition.h. Referenced by BoxPartition(), computeBoxEquilibrateCharge(), partitionate(), and setNeigboors(). |
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Definition at line 55 of file BoxPartition.h. Referenced by innerReperOfMolecule(), and setToZero(). |