BoxPartition Class Reference

#include <BoxPartition.h>

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Detailed Description

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)


Constructor & Destructor Documentation

BoxPartition::BoxPartition  ) 
 

Definition at line 30 of file BoxPartition.cpp.

References _gridOfPartition, and setToZero().

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BoxPartition::BoxPartition const int  size,
const double &  R_overlap,
const double &  R_cut
 

Definition at line 36 of file BoxPartition.cpp.

References _gridOfPartition, and setToZero().

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BoxPartition::BoxPartition const int  size1,
const int  size2,
const int  size3,
const double &  R_overlap,
const double &  R_cut
 

Definition at line 42 of file BoxPartition.cpp.

References _gridOfPartition.

BoxPartition::BoxPartition const int  size[3],
const double &  R_overlap,
const double &  R_cut
 

Definition at line 48 of file BoxPartition.cpp.

References _gridOfPartition.

BoxPartition::~BoxPartition  ) 
 

Definition at line 53 of file BoxPartition.cpp.

References setToZero().

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Member Function Documentation

void BoxPartition::buildLocalNumerotation  )  [private]
 

Definition at line 546 of file BoxPartition.cpp.

References PartitionBase< setOfAtoms >::_numberOfPartition.

Referenced by partitionate().

bool BoxPartition::computeBoxEquilibrateCharge const double &  R_overlap,
const double &  R_cut
[private]
 

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().

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void BoxPartition::innerReperOfMolecule  )  [private]
 

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().

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bool BoxPartition::partitionate int  n,
const bool  use_frag
 

Definition at line 198 of file BoxPartition.cpp.

References _gridOfPartition, PartitionBase< setOfAtoms >::_numberOfPartition, PartitionBase< setOfAtoms >::_Rbuffer1, PartitionBase< setOfAtoms >::_Rbuffer2, PartitionBase< setOfAtoms >::_setOfAtoms, PartitionBase< setOfAtoms >::_subDomains, PartitionBase< setOfAtoms >::_useFrag, PartitionBase< setOfAtoms >::build_fragmentStructure(), PartitionBase< setOfAtoms >::buildAtomsInZone(), buildLocalNumerotation(), computeBoxEquilibrateCharge(), subDomain::computeNumberOfAtoms(), setOfAtoms::findMinMax(), setOfAtoms::getNumberOfAtoms(), subDomain::getXLength(), subDomain::getYLength(), subDomain::getZLength(), innerReperOfMolecule(), projectOnInnerReper(), PartitionBase< setOfAtoms >::resetData(), setAtomsInKernel(), setAtomsInOverlapAndCut(), PartitionBase< setOfAtoms >::setLoad(), setNeigboors(), subDomain::setXmax(), subDomain::setXmin(), and sortInFirstDimension().

Referenced by main().

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void BoxPartition::projectOnInnerReper  )  [private]
 

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().

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bool BoxPartition::setAtomsInKernel  )  [private]
 

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().

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bool BoxPartition::setAtomsInOverlapAndCut  )  [private]
 

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().

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void BoxPartition::setNeigboors  )  [private]
 

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().

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void BoxPartition::setToZero  )  [private]
 

Definition at line 56 of file BoxPartition.cpp.

References _axe1, _axe2, _axe3, _gravityCenter, and _inertialMatrix.

Referenced by BoxPartition(), and ~BoxPartition().

void BoxPartition::sortInFirstDimension int *  ordre  )  [private]
 

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().

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Member Data Documentation

double BoxPartition::_axe1[3] [protected]
 

Definition at line 52 of file BoxPartition.h.

Referenced by innerReperOfMolecule(), projectOnInnerReper(), and setToZero().

double BoxPartition::_axe2[3] [protected]
 

Definition at line 53 of file BoxPartition.h.

Referenced by innerReperOfMolecule(), projectOnInnerReper(), and setToZero().

double BoxPartition::_axe3[3] [protected]
 

Definition at line 54 of file BoxPartition.h.

Referenced by innerReperOfMolecule(), projectOnInnerReper(), and setToZero().

double BoxPartition::_gravityCenter[3] [protected]
 

Definition at line 50 of file BoxPartition.h.

Referenced by innerReperOfMolecule(), projectOnInnerReper(), and setToZero().

int BoxPartition::_gridOfPartition[3] [protected]
 

Definition at line 51 of file BoxPartition.h.

Referenced by BoxPartition(), computeBoxEquilibrateCharge(), partitionate(), and setNeigboors().

double BoxPartition::_inertialMatrix[3][3] [protected]
 

Definition at line 55 of file BoxPartition.h.

Referenced by innerReperOfMolecule(), and setToZero().


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