#include <QCKimikaPartitioner.hpp>
Inheritance diagram for QCKimikaPartitioner< TPSystem >:
Definition at line 56 of file QCKimikaPartitioner.hpp.
Public Member Functions | |
virtual void | init (const QCGeneralData &data, const QCFiles &files, const int *load, const int sizeLoad) |
Initialize. | |
virtual void | partitioning (TPSystem &mdsystem) |
QCKimikaPartitioner (void) | |
void | writeInventorFiles (const QCSystem &root) |
virtual | ~QCKimikaPartitioner (void) |
Protected Member Functions | |
void | allocStructures (void) |
void | extractDomains (TPSystem &mdsystem) |
void | finalize (void) |
void | initAtomsList (AtomsList &listdat, const QCSystem &root) |
void | initAtomsListTest (AtomsList &listdat, AtomsGraph &grafdata) |
void | initFragChain (const QCSystem &root) |
void | initPartChain (void) |
void | resetStructures (void) |
void | setAtomsInBuffers (const AtomsGraph &grandat) |
void | setAtomsInBuffersDixon (const AtomsGraph &grandat) |
void | setAtomsInBuffersStd (const AtomsGraph &grandat) |
void | setAtomsInKernel (void) |
Protected Attributes | |
std::string | _fileName |
int * | frag_firsttab |
int * | frag_nexttab |
AtomsPartGlobal *__restrict__ | globtab |
int *__restrict__ | lcortab |
int *__restrict__ | lnumtab |
int *__restrict__ | lovltab |
int *__restrict__ | parttab |
int | parttab_size |
int * | sd_firsttab |
int * | sd_nexttab |
Private Member Functions | |
void | printGlobalTab (const std::string &msg) |
void | printPartTab (const std::string &msg) |
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Definition at line 44 of file QCKimikaPartitioner.cpp. |
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Definition at line 54 of file QCKimikaPartitioner.cpp. References QCKimikaPartitioner< TPSystem >::finalize(). Here is the call graph for this function: ![]() |
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Init domain number init counters Set aliases Definition at line 596 of file QCKimikaPartitioner.cpp. References QCPartitioner< TPSystem >::charge, QCPartitioner< TPSystem >::files, QCFiles::getAtomsFile(), QCCommon::getPidStr(), QCKimikaPartitioner< TPSystem >::globtab, QCKimikaPartitioner< TPSystem >::lcortab, QCKimikaPartitioner< TPSystem >::lnumtab, QCKimikaPartitioner< TPSystem >::lovltab, NB_ZONES, QCPartitioner< TPSystem >::nbPartitions, QCCommon::outdir, OUTPUT_SUFFIX(), PACKAGE, QCKimikaPartitioner< TPSystem >::parttab_size, QCPartitioner< TPSystem >::partTypeStr, PATH_SEPARATOR(), QC_CORE, QC_PART_NONE, QC_SHELL1, QC_SHELL2, QC_TRACE_PART, QCPartitioner< TPSystem >::radius1, QCPartitioner< TPSystem >::radius2, and VERSION. Referenced by QCKimikaPartitioner< TPSystem >::partitioning(). Here is the call graph for this function: ![]() |
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Initialize.
Reimplemented from QCPartitioner< TPSystem >. Definition at line 67 of file QCKimikaPartitioner.cpp. References QCKimikaPartitioner< TPSystem >::_fileName, QCCommon::datadir, QCFiles::getAtomsFile(), PATH_SEPARATOR(), and QC_TRACE_PART. Here is the call graph for this function: ![]() |
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Definition at line 926 of file QCKimikaPartitioner.cpp. References COORDX, COORDY, COORDZ, QCAtoms::getCoordsAt(), QCAtoms::getFragment(), QCAtoms::getNbAtoms(), QCAtoms::getNbFrags(), QCAtoms::getType(), and QC_TRACE_PART. Referenced by QCKimikaPartitioner< TPSystem >::partitioning(). Here is the call graph for this function: ![]() |
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Definition at line 908 of file QCKimikaPartitioner.cpp. References QCKimikaPartitioner< TPSystem >::_fileName, and QC_TRACE_PART. |
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Definition at line 1028 of file QCKimikaPartitioner.cpp. References QC_TRACE_PART. |
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Private methods: Definition at line 1306 of file QCKimikaPartitioner.cpp. References QCKimikaPartitioner< TPSystem >::globtab, QCPartitioner< TPSystem >::nbPartitions, QCKimikaPartitioner< TPSystem >::parttab_size, QC_CORE, QC_SHELL1, and QC_SHELL2. Referenced by QCKimikaPartitioner< TPSystem >::setAtomsInBuffersDixon(), QCKimikaPartitioner< TPSystem >::setAtomsInBuffersStd(), and QCKimikaPartitioner< TPSystem >::setAtomsInKernel(). |
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Definition at line 1296 of file QCKimikaPartitioner.cpp. References QCKimikaPartitioner< TPSystem >::parttab, and QCKimikaPartitioner< TPSystem >::parttab_size. Referenced by QCKimikaPartitioner< TPSystem >::partitioning(). |
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Definition at line 296 of file QCKimikaPartitioner.cpp. References QC_DIXON_PART, QC_STANDARD_PART, QC_TRACE_PART, QCKimikaPartitioner< TPSystem >::setAtomsInBuffersDixon(), and QCKimikaPartitioner< TPSystem >::setAtomsInBuffersStd(). Referenced by QCKimikaPartitioner< TPSystem >::partitioning(). Here is the call graph for this function: ![]() |
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Fill tabs Current domain: Nothing to do for Dixon Remote domain: Set local numbers Build cut zone All domains vertnum is in core or overlap Definition at line 457 of file QCKimikaPartitioner.cpp. References QCKimikaPartitioner< TPSystem >::globtab, QCKimikaPartitioner< TPSystem >::lcortab, QCKimikaPartitioner< TPSystem >::lnumtab, QCKimikaPartitioner< TPSystem >::lovltab, QCPartitioner< TPSystem >::nbPartitions, QCKimikaPartitioner< TPSystem >::parttab, QCKimikaPartitioner< TPSystem >::parttab_size, QCKimikaPartitioner< TPSystem >::printGlobalTab(), QC_CORE, QC_PART_NONE, QC_SHELL1, QC_SHELL2, QC_TRACE_PART, QCRestrict, QCPartitioner< TPSystem >::radius1, and QCPartitioner< TPSystem >::radius2. Referenced by QCKimikaPartitioner< TPSystem >::setAtomsInBuffers(). Here is the call graph for this function: ![]() |
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Build overlap zone Current domain Remote domain Set local numbers Build cut zone All domains vertnum is in core or overlap Definition at line 320 of file QCKimikaPartitioner.cpp. References QCKimikaPartitioner< TPSystem >::globtab, QCKimikaPartitioner< TPSystem >::lcortab, QCKimikaPartitioner< TPSystem >::lnumtab, QCKimikaPartitioner< TPSystem >::lovltab, QCPartitioner< TPSystem >::nbPartitions, QCKimikaPartitioner< TPSystem >::parttab, QCKimikaPartitioner< TPSystem >::parttab_size, QCKimikaPartitioner< TPSystem >::printGlobalTab(), QC_CORE, QC_PART_NONE, QC_SHELL1, QC_SHELL2, QC_TRACE_PART, QCRestrict, QCPartitioner< TPSystem >::radius1, and QCPartitioner< TPSystem >::radius2. Referenced by QCKimikaPartitioner< TPSystem >::setAtomsInBuffers(). Here is the call graph for this function: ![]() |
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Definition at line 217 of file QCKimikaPartitioner.cpp. References QCKimikaPartitioner< TPSystem >::globtab, QCKimikaPartitioner< TPSystem >::lnumtab, QCPartitioner< TPSystem >::nbPartitions, QCKimikaPartitioner< TPSystem >::printGlobalTab(), QC_CORE, QC_TRACE_PART, QCKimikaPartitioner< TPSystem >::sd_firsttab, and QCKimikaPartitioner< TPSystem >::sd_nexttab. Referenced by QCKimikaPartitioner< TPSystem >::partitioning(). Here is the call graph for this function: ![]() |
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Definition at line 1069 of file QCKimikaPartitioner.cpp. References COORDX, COORDY, COORDZ, QCPartitioner< TPSystem >::files, QCFiles::getAtomsFile(), QCAtoms::getCoordsAt(), QCAtoms::getNbAtoms(), QCCommon::getPidStr(), QCKimikaPartitioner< TPSystem >::globtab, QCKimikaPartitioner< TPSystem >::lnumtab, QCPartitioner< TPSystem >::nbPartitions, QCCommon::outdir, PACKAGE, QCPartitioner< TPSystem >::partTypeStr, PATH_SEPARATOR(), QC_CORE, QC_DIXON_PART, QC_SHELL1, QC_SHELL2, QC_STANDARD_PART, QCPartitioner< TPSystem >::radius1, QCPartitioner< TPSystem >::radius2, and VERSION. Referenced by QCKimikaPartitioner< TPSystem >::partitioning(). Here is the call graph for this function: ![]() |
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Definition at line 210 of file QCKimikaPartitioner.hpp. Referenced by QCKimikaPartitioner< TPSystem >::init(), and QCKimikaPartitioner< TPSystem >::initAtomsListTest(). |
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Definition at line 188 of file QCKimikaPartitioner.hpp. Referenced by QCKimikaPartitioner< TPSystem >::finalize(). |
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Fragments Definition at line 187 of file QCKimikaPartitioner.hpp. Referenced by QCKimikaPartitioner< TPSystem >::finalize(). |
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Array of size the number of atoms (parttab_size) Definition at line 205 of file QCKimikaPartitioner.hpp. Referenced by QCKimikaPartitioner< TPSystem >::finalize(), QCKimikaPartitioner< TPSystem >::initPartChain(), QCKimikaPartitioner< TPSystem >::partitioning(), QCKimikaPartitioner< TPSystem >::printPartTab(), QCKimikaPartitioner< TPSystem >::setAtomsInBuffersDixon(), and QCKimikaPartitioner< TPSystem >::setAtomsInBuffersStd(). |
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Definition at line 193 of file QCKimikaPartitioner.hpp. Referenced by QCKimikaPartitioner< TPSystem >::allocStructures(), QCKimikaPartitioner< TPSystem >::finalize(), QCKimikaPartitioner< TPSystem >::initPartChain(), and QCKimikaPartitioner< TPSystem >::setAtomsInKernel(). |
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Domains Definition at line 192 of file QCKimikaPartitioner.hpp. Referenced by QCKimikaPartitioner< TPSystem >::allocStructures(), QCKimikaPartitioner< TPSystem >::finalize(), QCKimikaPartitioner< TPSystem >::initPartChain(), and QCKimikaPartitioner< TPSystem >::setAtomsInKernel(). |