#include <QCReader.hpp>
Definition at line 43 of file QCReader.hpp.
Public Member Functions | |
void | closeFile (void) |
void | openFile (const string &filename, const string &path=".") |
QCReader (void) | |
void | readAtomsFile (const string &name, QCSystem &system, const string &path=".") |
void | readGeneralFile (const string &name, QCGeneralData &data, const string &path=".") |
template<class Numeric> | |
void | readLiteralAndVal (const string &literal, Numeric &ref) |
void | readMasterFile (const string &name, QCFiles &files, const string &path=".") |
template<class TPParam> | |
void | readParameterFile (const string &name, TPParam *¶ms, int &nbParams, const string &path=".") |
template<class TPMDSystem> | |
void | readPartitionFile (const string &name, QCGeneralData &data, TPMDSystem &mdSystem, const string &path=".") |
template<class Numeric> | |
void | readValAfterLiteral (const string &literal, Numeric &ref) |
~QCReader (void) | |
Static Public Attributes | |
static const string | ATOMS_FILE |
static const string | BUFFER1_RADIUS |
static const string | BUFFER2_RADIUS |
static const string | BUFFER_DIAMETER |
static const string | COMMENT |
static const string | COMMENT_BIS |
static const string | COMPUTATION_TYPE |
static const string | CUT_RADIUS |
static const string | DELTA_Q |
static const string | DENSITY_FILE |
static const string | DERIV_SHIFT_BHVR |
static const string | DERIVATION_TYPE |
static const string | DIAGO_ALGORITHM |
static const string | ENERGY_MAX_ITER |
static const string | ENERGY_THRESHOLD |
static const string | GENERAL_FILE |
static const string | INIT_DENSITY_MATRIX |
static const string | INTG_ACQUISITION_METHOD |
static const string | MAIN_ALGORITHM |
static const string | MODEL_TYPE |
static const string | NB_ATOM_TYPES |
static const string | NB_ATOMS |
static const string | NB_ATOMS_PART |
static const string | NB_PARTITIONS |
static const string | NB_SUBDOMAIN |
static const string | PARAMETER_FILE |
static const string | PARAMETER_TYPE |
static const string | PARTITION |
static const string | PARTITION_DESCRIPTION |
static const string | PARTITION_FILE |
static const string | PARTITION_TYPE |
static const string | PARTITION_TYPEP |
static const string | PARTITIONER_TYPE |
static const string | READ_PARTITION_FILE |
static const string | RESULT_FILE |
static const string | SHIFT_LEVEL_PARAM |
static const string | SPIN_MULTIPLICITY |
static const string | SYSTEM_CHARGE |
Private Member Functions | |
void | gotoNextLine (void) |
void | gotoNextValidLine (void) |
bool | lineIsValid (void) |
void | readAtomLine (std::string &type, QCFloat *coords, const int dim, int &nfrag, int &nbAA, std::string &fragStr, std::vector< int > &connect) |
void | readCoordLine (std::string &type, QCFloat *coords, const int dim, int &nfrag) |
istringstream * | readMultiLiteral (const string &literal) |
template<class TPMDSystem> | |
void | readNewPartitionFile (QCGeneralData &data, TPMDSystem &mdSystem) |
template<class TPMDSystem> | |
void | readOldPartitionFile (QCGeneralData &data, TPMDSystem &mdSystem) |
Private Attributes | |
string | filename |
ifstream * | input |
string | inputPath |
string * | line |
Static Private Attributes | |
static const int | MAX_LENGTH |
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Definition at line 52 of file QCReader.hpp. |
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Definition at line 57 of file QCReader.hpp. References closeFile(). Here is the call graph for this function: ![]() |
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Definition at line 137 of file QCReader.cpp. References filename, input, and line. Referenced by readAtomsFile(), readGeneralFile(), readMasterFile(), readParameterFile(), readPartitionFile(), and ~QCReader(). |
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Definition at line 716 of file QCReader.cpp. References input, line, MAX_LENGTH, and trim(). Referenced by gotoNextValidLine(). Here is the call graph for this function: ![]() |
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Definition at line 732 of file QCReader.cpp. References gotoNextLine(), input, line, and lineIsValid(). Referenced by readAtomLine(), readGeneralFile(), readLiteralAndVal(), readMasterFile(), readOldPartitionFile(), and readValAfterLiteral(). Here is the call graph for this function: ![]() |
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Definition at line 119 of file QCReader.hpp. References COMMENT, COMMENT_BIS, and line. Referenced by gotoNextValidLine(). |
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FIXME: error management Definition at line 109 of file QCReader.cpp. References filename, input, inputPath, and PATH_SEPARATOR(). Referenced by readAtomsFile(), readGeneralFile(), readMasterFile(), readParameterFile(), and readPartitionFile(). Here is the call graph for this function: ![]() |
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Definition at line 782 of file QCReader.cpp. References gotoNextValidLine(), and line. Referenced by readAtomsFile(). Here is the call graph for this function: ![]() |
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System charge System charge System charge Init system size Set coords Set type FIXME : no such type error table[type] == 0 Set frag number = nombre d'atoms Il y a un probleme ici . Definition at line 217 of file QCReader.cpp. References QCAtoms::allocateAtoms(), closeFile(), QCAtoms::DIMENSION, QCAtoms::fragName(), QCAtoms::getConnectivity(), QCAtoms::getNbAtoms(), input, NB_ATOMS, openFile(), QCMax, readAtomLine(), readValAfterLiteral(), QCAtoms::setFragment(), QCAtoms::setNbAA(), QCAtoms::setNbLinks(), QCAtoms::setPointAt(), QCSystem::setSpinMultiplicity(), QCSystem::setSystemCharge(), QCAtoms::setType(), SPIN_MULTIPLICITY, SYSTEM_CHARGE, and table. Referenced by QCManager< TPModel, TPSystem >::readAtoms(). Here is the call graph for this function: ![]() |
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FIXME : error unknown literal value line read values to be effective Definition at line 182 of file QCReader.cpp. References closeFile(), QCGeneralData::getMap(), gotoNextValidLine(), input, line, openFile(), QCGeneralData::reportStrValues(), and QCGeneralData::setIsDCComputation(). Referenced by main(). Here is the call graph for this function: ![]() |
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Definition at line 261 of file QCReader.hpp. References DOUBLE_DOT(), gotoNextValidLine(), and readMultiLiteral(). Referenced by QCPm3Param::readSetOfParameters(), QCParameter::readSetOfParameters(), QCMndoParam::readSetOfParameters(), and QCAm1Param::readSetOfParameters(). Here is the call graph for this function: ![]() |
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FIXME : error bad literal value line Definition at line 154 of file QCReader.cpp. References closeFile(), QCFiles::getMap(), gotoNextValidLine(), input, line, and openFile(). Referenced by main(). Here is the call graph for this function: ![]() |
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Definition at line 278 of file QCReader.hpp. References line. Referenced by readLiteralAndVal(). |
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Private methods: Definition at line 336 of file QCReader.cpp. References input, line, QCAtomIn::localNum, QCAtomIn::numDomain, QC_CORE, QC_SHELL1, QC_SHELL2, QC_TRACE_INIT, QCGeneralData::setNumberOfPartitions(), QCGeneralData::setPartitionType(), QCGeneralData::setRadius(), stringToUpper(), table, and QCAtomIn::typeZone. Referenced by readPartitionFile(). Here is the call graph for this function: ![]() |
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Init domain number Check atom number Init domain sizes init domain sructures Definition at line 616 of file QCReader.cpp. References BUFFER1_RADIUS, BUFFER2_RADIUS, gotoNextValidLine(), line, NB_ATOMS_PART, NB_SUBDOMAIN, PARTITION, PARTITION_DESCRIPTION, PARTITION_TYPEP, QC_TRACE_INIT, readValAfterLiteral(), QCGeneralData::setNumberOfPartitions(), QCGeneralData::setPartitionType(), QCGeneralData::setRadius(), and stringToUpper(). Referenced by readPartitionFile(). Here is the call graph for this function: ![]() |
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Definition at line 274 of file QCReader.cpp. References closeFile(), NB_ATOM_TYPES, openFile(), and readValAfterLiteral(). Referenced by QCManager< TPModel, TPSystem >::readParameters(). Here is the call graph for this function: ![]() |
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Definition at line 297 of file QCReader.cpp. References closeFile(), input, line, openFile(), QC_TRACE_INIT, readNewPartitionFile(), and readOldPartitionFile(). Referenced by QCPartitioner< TPSystem >::readFromFile(). Here is the call graph for this function: ![]() |
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Definition at line 246 of file QCReader.hpp. References gotoNextValidLine(), and line. Referenced by readAtomsFile(), readOldPartitionFile(), and readParameterFile(). Here is the call graph for this function: ![]() |
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Definition at line 157 of file QCReader.hpp. Referenced by QCFiles::QCFiles(). |
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Definition at line 186 of file QCReader.hpp. Referenced by readOldPartitionFile(). |
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Definition at line 186 of file QCReader.hpp. Referenced by readOldPartitionFile(). |
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Definition at line 181 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 150 of file QCReader.hpp. Referenced by lineIsValid(). |
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Definition at line 195 of file QCReader.hpp. Referenced by lineIsValid(). |
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Definition at line 167 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 182 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 177 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 160 of file QCReader.hpp. Referenced by QCFiles::QCFiles(). |
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Definition at line 176 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 175 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 169 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 174 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 173 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 211 of file QCReader.hpp. Referenced by closeFile(), and openFile(). |
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Input literals for master file Definition at line 155 of file QCReader.hpp. Referenced by QCFiles::QCFiles(). |
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Definition at line 172 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 215 of file QCReader.hpp. Referenced by closeFile(), gotoNextLine(), gotoNextValidLine(), openFile(), readAtomsFile(), readGeneralFile(), readMasterFile(), readNewPartitionFile(), and readPartitionFile(). |
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Definition at line 207 of file QCReader.hpp. Referenced by openFile(). |
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Definition at line 171 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 219 of file QCReader.hpp. Referenced by closeFile(), gotoNextLine(), gotoNextValidLine(), lineIsValid(), readAtomLine(), readGeneralFile(), readMasterFile(), readMultiLiteral(), readNewPartitionFile(), readOldPartitionFile(), readPartitionFile(), and readValAfterLiteral(). |
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Definition at line 168 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Constants Definition at line 203 of file QCReader.hpp. Referenced by gotoNextLine(). |
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Input literals for general file Definition at line 165 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 147 of file QCReader.hpp. Referenced by readParameterFile(). |
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Input literals for atoms file Definition at line 146 of file QCReader.hpp. Referenced by readAtomsFile(). |
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Definition at line 192 of file QCReader.hpp. Referenced by readOldPartitionFile(). |
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Definition at line 180 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Input literals for partition file Definition at line 191 of file QCReader.hpp. Referenced by readOldPartitionFile(). |
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Definition at line 156 of file QCReader.hpp. Referenced by QCFiles::QCFiles(). |
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Definition at line 166 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 194 of file QCReader.hpp. Referenced by readOldPartitionFile(). |
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Definition at line 193 of file QCReader.hpp. Referenced by readOldPartitionFile(). |
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Definition at line 159 of file QCReader.hpp. Referenced by QCFiles::QCFiles(). |
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Definition at line 184 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 186 of file QCReader.hpp. Referenced by readOldPartitionFile(). |
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Definition at line 185 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 183 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 158 of file QCReader.hpp. Referenced by QCFiles::QCFiles(). |
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Definition at line 170 of file QCReader.hpp. Referenced by QCGeneralData::QCGeneralData(). |
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Definition at line 149 of file QCReader.hpp. Referenced by readAtomsFile(). |
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Definition at line 148 of file QCReader.hpp. Referenced by readAtomsFile(). |