#include <QCManager.hpp>
class : QCManager
The manager of the application. It knows all the components. It can drive the run. The model is a template parameter. So that, CQCManager knows the precise class of the model in the hierarchy of quantum model classes. Thus, it isn't necessary to use virtual keyword. The dynamic polymorphism spends calculation time at the execution. So, it's replaced by template collaborations.
Definition at line 43 of file QCManager.hpp.
Public Types | |
typedef TPModel | TModel |
typedef TModel::TParam | TParam |
typedef TSystem::TSolver | TSolver |
typedef TPSystem | TSystem |
Public Member Functions | |
int | evaluateMemorySize (void) |
Evaluate the memory used by temprory array in the application. | |
QCFiles & | files (void) |
const QCFiles | getFiles (void) const |
const QCGeneralData & | getGeneralData (void) const |
QCMemory & | getMemory (void) |
TModel & | getModel (void) |
int | getNbAtomTypes (void) |
const TParam & | getParameter (const int index) |
const TParam * | getParameters (void) const |
QCPartitioner< TPSystem > *& | getPartitioner (void) |
QCPartitioner< TPSystem > * | getPartitioner (void) const |
TSystem & | getSystem (void) |
void | init (const QCFiles &files, const QCGeneralData &data, const string &path) |
void | initTools (const QCFiles &files, const QCGeneralData &data, const string &path) |
bool | isDCComputation (void) const |
QCManager (int &argc, char **&argv) | |
QCManager (void) | |
void | readAtoms (const string &path) |
void | readParameters (const string &path) |
void | runComputations (void) |
The method to perform the calculation. | |
void | setFiles (const QCFiles &infiles) |
void | setGeneralities (const QCGeneralData &data) |
~QCManager (void) | |
Private Attributes | |
QCFiles | _files |
QCGeneralData | generalData |
QCMemory | memory |
The memory manager. | |
TPModel | model |
int | nbParam |
TParam * | parameters |
QCPartitioner< TPSystem > * | partitioner |
TSolver | solver |
TSystem | system |
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Definition at line 53 of file QCManager.hpp. |
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Definition at line 54 of file QCManager.hpp. |
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Definition at line 56 of file QCManager.hpp. |
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Definition at line 55 of file QCManager.hpp. |
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default Constructor Definition at line 53 of file QCManager.cpp. |
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Constructor with the arguments of the application. This constructor is needed in the initialization of mpi (parallel version) Definition at line 43 of file QCManager.cpp. |
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Definition at line 62 of file QCManager.cpp. References QCManager< TPModel, TPSystem >::parameters, QCManager< TPModel, TPSystem >::partitioner, and QC_TRACE_END. |
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Evaluate the memory used by temprory array in the application.
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Definition at line 92 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::_files. |
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Definition at line 91 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::_files. Referenced by main(). |
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Definition at line 98 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::generalData. Referenced by main(). |
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Definition at line 135 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::memory. |
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Definition at line 113 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::model. |
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Definition at line 120 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::nbParam. |
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Definition at line 128 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::parameters. |
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Definition at line 106 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::parameters. |
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Definition at line 145 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::partitioner. |
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Definition at line 142 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::partitioner. Referenced by main(). |
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Definition at line 84 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::system. Referenced by main(). |
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init manager for tools programm Definition at line 99 of file QCManager.cpp. References QCCommon::DataBaseDirName, QCManager< TPModel, TPSystem >::nbParam, QCManager< TPModel, TPSystem >::parameters, QC_TRACE_INIT, QCManager< TPModel, TPSystem >::readAtoms(), QCManager< TPModel, TPSystem >::readParameters(), QCManager< TPModel, TPSystem >::setFiles(), QCManager< TPModel, TPSystem >::setGeneralities(), and QCManager< TPModel, TPSystem >::system. Referenced by main(). Here is the call graph for this function: ![]() |
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Definition at line 77 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::generalData, and QCGeneralData::isDCComputation(). Here is the call graph for this function: ![]() |
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Definition at line 78 of file QCManager.cpp. References INPUT_SUFFIX(), QCReader::readAtomsFile(), and QCManager< TPModel, TPSystem >::system. Referenced by QCManager< TPModel, TPSystem >::init(), and QCManager< TPModel, TPSystem >::initTools(). Here is the call graph for this function: ![]() |
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Definition at line 88 of file QCManager.cpp. References INPUT_SUFFIX(), QCManager< TPModel, TPSystem >::nbParam, QCManager< TPModel, TPSystem >::parameters, and QCReader::readParameterFile(). Referenced by QCManager< TPModel, TPSystem >::init(), and QCManager< TPModel, TPSystem >::initTools(). Here is the call graph for this function: ![]() |
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The method to perform the calculation.
Definition at line 160 of file QCManager.cpp. References QCMemory::evaluateUsedMemory(), QCManager< TPModel, TPSystem >::generalData, QCGeneralData::getComputationType(), QCManager< TPModel, TPSystem >::memory, QC_ENERGY_DERIV, QCManager< TPModel, TPSystem >::solver, and QCManager< TPModel, TPSystem >::system. Referenced by main(). Here is the call graph for this function: ![]() |
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Definition at line 153 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::_files. Referenced by QCManager< TPModel, TPSystem >::init(), and QCManager< TPModel, TPSystem >::initTools(). |
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Definition at line 162 of file QCManager.hpp. References QCManager< TPModel, TPSystem >::generalData. Referenced by QCManager< TPModel, TPSystem >::init(), and QCManager< TPModel, TPSystem >::initTools(). |
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Definition at line 220 of file QCManager.hpp. Referenced by QCManager< TPModel, TPSystem >::files(), QCManager< TPModel, TPSystem >::getFiles(), QCManager< TPModel, TPSystem >::init(), and QCManager< TPModel, TPSystem >::setFiles(). |
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Definition at line 225 of file QCManager.hpp. Referenced by QCManager< TPModel, TPSystem >::getGeneralData(), QCManager< TPModel, TPSystem >::isDCComputation(), QCManager< TPModel, TPSystem >::runComputations(), and QCManager< TPModel, TPSystem >::setGeneralities(). |
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The memory manager.
Definition at line 248 of file QCManager.hpp. Referenced by QCManager< TPModel, TPSystem >::getMemory(), and QCManager< TPModel, TPSystem >::runComputations(). |
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Definition at line 240 of file QCManager.hpp. Referenced by QCManager< TPModel, TPSystem >::getModel(). |
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Definition at line 235 of file QCManager.hpp. Referenced by QCManager< TPModel, TPSystem >::getNbAtomTypes(), QCManager< TPModel, TPSystem >::init(), QCManager< TPModel, TPSystem >::initTools(), and QCManager< TPModel, TPSystem >::readParameters(). |
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Definition at line 253 of file QCManager.hpp. Referenced by QCManager< TPModel, TPSystem >::getPartitioner(), and QCManager< TPModel, TPSystem >::~QCManager(). |
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Definition at line 245 of file QCManager.hpp. Referenced by QCManager< TPModel, TPSystem >::init(), and QCManager< TPModel, TPSystem >::runComputations(). |
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