#include <AApartition.h>
Inheritance diagram for AAPartition:
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 () |
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Definition at line 26 of file AApartition.cpp. |
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Definition at line 30 of file AApartition.cpp. |
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Definition at line 34 of file AApartition.cpp. |
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Reimplemented from PartitionBase< PDBstructure >. Definition at line 36 of file AApartition.h. References _AAtoSD, PartitionBase< TYPEOFATOMS >::attachAtoms(), and PDBstructure::numberOfAtoms(). Referenced by main(). Here is the call graph for this function: ![]() |
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Definition at line 239 of file AApartition.cpp. References PartitionBase< PDBstructure >::_numberOfPartition. Referenced by partitionate(). |
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Definition at line 270 of file AApartition.cpp. |
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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(). Here is the call graph for this function: ![]() |
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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(). Here is the call graph for this function: ![]() |
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Definition at line 245 of file AApartition.cpp. References PartitionBase< PDBstructure >::_setOfAtoms, PDBelement::_xyz, PDBstructure::getElement(), PDBstructure::numberOfAtoms(), and PDBstructure::swap(). Here is the call graph for this function: ![]() |
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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(). Here is the call graph for this function: ![]() |
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Definition at line 275 of file AApartition.cpp. Referenced by main(). |
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Definition at line 50 of file AApartition.h. Referenced by attachAtoms(), and setAtomsInKernel(). |