AAPartition Class Reference

#include <AApartition.h>

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Detailed Description

Definition at line 28 of file AApartition.h.

Public Member Functions

 AAPartition (const int size, const double R1, const double R2)
 AAPartition ()
bool attachAtoms (PDBstructure *pdb)
bool partitionate (const bool use_frag)
void statistiques ()
bool valid ()
 ~AAPartition ()

Protected Attributes

std::vector< int > _AAtoSD

Private Member Functions

void buildLocalNumerotation ()
bool computeAAEquilibrateCharge (const double &R_overlap, const double &R_cut)
bool setAtomsInKernel ()
void setNeigboors ()
void sortInFirstDimension (int *ordre)
void update_structure ()


Constructor & Destructor Documentation

AAPartition::AAPartition  ) 
 

Definition at line 26 of file AApartition.cpp.

AAPartition::AAPartition const int  size,
const double  R1,
const double  R2
 

Definition at line 30 of file AApartition.cpp.

AAPartition::~AAPartition  ) 
 

Definition at line 34 of file AApartition.cpp.


Member Function Documentation

bool AAPartition::attachAtoms PDBstructure pdb  )  [inline]
 

Reimplemented from PartitionBase< PDBstructure >.

Definition at line 36 of file AApartition.h.

References _AAtoSD, PartitionBase< TYPEOFATOMS >::attachAtoms(), and PDBstructure::numberOfAtoms().

Referenced by main().

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void AAPartition::buildLocalNumerotation  )  [private]
 

Definition at line 239 of file AApartition.cpp.

References PartitionBase< PDBstructure >::_numberOfPartition.

Referenced by partitionate().

bool AAPartition::computeAAEquilibrateCharge const double &  R_overlap,
const double &  R_cut
[private]
 

Definition at line 270 of file AApartition.cpp.

bool AAPartition::partitionate const bool  use_frag  ) 
 

Definition at line 37 of file AApartition.cpp.

References PartitionBase< PDBstructure >::_numberOfPartition, PartitionBase< PDBstructure >::_Rbuffer1, PartitionBase< PDBstructure >::_Rbuffer2, PartitionBase< PDBstructure >::_setOfAtoms, PartitionBase< PDBstructure >::_subDomains, PartitionBase< PDBstructure >::_useFrag, PartitionBase< PDBstructure >::build_fragmentStructure(), PartitionBase< PDBstructure >::buildAtomsInZone(), buildLocalNumerotation(), subDomain::computeNumberOfAtoms(), PDBstructure::findMinMax(), setAtomsInKernel(), PartitionBase< PDBstructure >::setAtomsInOverlapAndCut(), PartitionBase< PDBstructure >::setLoad(), subDomain::setMyNumber(), setNeigboors(), and statistiques().

Referenced by main().

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bool AAPartition::setAtomsInKernel  )  [private]
 

Definition at line 167 of file AApartition.cpp.

References _AAtoSD, PartitionBase< PDBstructure >::_numberOfPartition, PartitionBase< PDBstructure >::_setOfAtoms, PartitionBase< PDBstructure >::_subDomains, subDomain::getAtomsIndexInKernel(), PDBstructure::getElement(), PDBstructure::numberOfAtoms(), and PDBelement::numberOfResidu().

Referenced by partitionate().

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void AAPartition::setNeigboors  )  [private]
 

Definition at line 101 of file AApartition.cpp.

References PartitionBase< PDBstructure >::_numberOfPartition, PartitionBase< PDBstructure >::_Rbuffer1, PartitionBase< PDBstructure >::_Rbuffer2, PartitionBase< PDBstructure >::_setOfAtoms, PartitionBase< PDBstructure >::_subDomains, PDBelement::_xyz, subDomain::addNeigboors(), distance(), subDomain::getAtomsIndexInKernel(), subDomain::getCentre(), PDBstructure::getElement(), subDomain::initNumberOfOverlapDomain(), subDomain::setXmax(), and subDomain::setXmin().

Referenced by partitionate().

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

Definition at line 245 of file AApartition.cpp.

References PartitionBase< PDBstructure >::_setOfAtoms, PDBelement::_xyz, PDBstructure::getElement(), PDBstructure::numberOfAtoms(), and PDBstructure::swap().

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void AAPartition::statistiques  ) 
 

Definition at line 279 of file AApartition.cpp.

References PartitionBase< PDBstructure >::_numberOfPartition, PartitionBase< PDBstructure >::_setOfAtoms, PartitionBase< PDBstructure >::_subDomains, PDBstructure::getElement(), PDBelement::getResiduName(), subDomain::load(), subDomain::loadInCut(), subDomain::loadInKernel(), and subDomain::loadInOverlap().

Referenced by partitionate().

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void AAPartition::update_structure  )  [private]
 

bool AAPartition::valid  ) 
 

Definition at line 275 of file AApartition.cpp.

Referenced by main().


Member Data Documentation

std::vector<int> AAPartition::_AAtoSD [protected]
 

Definition at line 50 of file AApartition.h.

Referenced by attachAtoms(), and setAtomsInKernel().


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