#include <CoeffsMatrix.h>
Public Member Functions | |
CoeffsMatrix (const std::string &, CoeffsVector *, Communicator &cc, const bool diagonal=true) | |
CoeffsMatrix (const std::string &, const std::vector< std::string > &, const std::vector< unsigned int > &, Communicator &cc, const bool diagonal=true, const bool use_iteration_counter=false) | |
CoeffsMatrix (const std::string &, std::vector< std::vector< Value * > > &argsv, std::vector< std::vector< BasisFunctions * > > &basisfv, Communicator &cc, const bool diagonal=true, const bool use_iteration_counter=false, const std::string &multicoeffs_label="bias") | |
CoeffsMatrix (const std::string &, std::vector< Value * > &, std::vector< BasisFunctions * > &, Communicator &cc, const bool diagonal=true, const bool use_iteration_counter=false) | |
~CoeffsMatrix () | |
void | activate () |
void | addToAverage (const CoeffsMatrix &) |
void | addToAverage (const CoeffsMatrix &, const unsigned int) |
void | addToValue (const size_t, const size_t, const double) |
void | addToValue (const std::vector< unsigned int > &, const std::vector< unsigned int > &, const double) |
void | addToValues (const CoeffsMatrix &) |
void | addToValues (const double) |
void | addToValues (const std::vector< double > &) |
void | checkCoeffsInfo (const std::string &, const std::string &, const unsigned int, const size_t, const std::vector< unsigned int > &) |
void | clear () |
void | deactivate () |
std::vector< std::string > | getAllCoeffsDescriptions () const |
std::vector< std::string > | getAllDimensionLabels () const |
std::string | getCoeffDescription (const size_t index) const |
std::string | getCoeffDescription (const std::vector< unsigned int > &) const |
void | getCoeffsInfoFromFile (IFile &, const bool ignore_coeffs_info=false) |
Communicator & | getCommunicator () const |
std::vector< double > | getDataAsVector () const |
std::string | getDataLabel () const |
std::string | getDimensionLabel (const unsigned int) const |
size_t | getIndex (const std::vector< unsigned int > &) const |
std::vector< unsigned int > | getIndices (const size_t) const |
unsigned int | getIterationCounter () const |
std::string | getLabel () const |
size_t | getMatrixIndex (const size_t, const size_t) const |
double | getMaxValue () const |
double | getMinValue () const |
std::string | getOutputFmt () const |
Action * | getPntrToAction () const |
VesBias * | getPntrToVesBias () const |
size_t | getSize () const |
double | getTimeValue () const |
CoeffsType | getType () const |
std::string | getTypeStr () const |
double | getValue (const size_t, const size_t) const |
double | getValue (const std::vector< unsigned int > &, const std::vector< unsigned int > &) const |
bool | indicesExist (const std::vector< unsigned int > &) const |
bool | isActive () const |
bool | isDiagonal () const |
bool | isGenericCoeffs () const |
bool | isIterationCounterActive () const |
bool | isLinearBasisSetCoeffs () const |
bool | isMultiLinearBasisSetCoeffs () const |
bool | isSymmetric () const |
void | linkAction (Action *) |
void | linkVesBias (VesBias *) |
size_t | numberOfCoeffs () const |
unsigned int | numberOfDimensions () const |
double & | operator() (const size_t, const size_t) |
const double & | operator() (const size_t, const size_t) const |
double & | operator() (const std::vector< unsigned int > &, const std::vector< unsigned int > &) |
const double & | operator() (const std::vector< unsigned int > &, const std::vector< unsigned int > &) const |
CoeffsMatrix | operator* (const CoeffsMatrix &) const |
CoeffsMatrix & | operator*= (const CoeffsMatrix &) |
CoeffsMatrix & | operator*= (const double) |
CoeffsMatrix | operator+ () const |
CoeffsMatrix | operator+ (const CoeffsMatrix &) const |
CoeffsMatrix & | operator+= (const CoeffsMatrix &) |
CoeffsMatrix & | operator+= (const double) |
CoeffsMatrix & | operator+= (const std::vector< double > &) |
CoeffsMatrix | operator- () const |
CoeffsMatrix | operator- (const CoeffsMatrix &) const |
CoeffsMatrix & | operator-= (const CoeffsMatrix &) |
CoeffsMatrix & | operator-= (const double) |
CoeffsMatrix & | operator-= (const std::vector< double > &) |
CoeffsMatrix & | operator= (const double) |
CoeffsMatrix & | operator= (const std::vector< double > &) |
void | randomizeValuesGaussian (int) |
void | replaceLabelString (const std::string &, const std::string &) |
void | resetAveraging () |
void | resetAveragingCounter () |
void | resetOutputFmt () |
bool | sameShape (CoeffsMatrix &) const |
bool | sameShape (CoeffsVector &) const |
void | scaleAllValues (const double) |
void | setAllCoeffsDescriptions (const std::string &description_prefix="C") |
void | setAllCoeffsDescriptions (const std::vector< std::string > &) |
void | setAllDimensionLabels (const std::string &) |
void | setAllDimensionLabels (const std::vector< std::string > &) |
void | setAllValuesToZero () |
void | setCoeffDescription (const size_t, const std::string &) |
void | setCoeffDescription (const std::vector< unsigned int > &, const std::string &) |
void | setDataLabel (const std::string &) |
void | setDimensionLabel (const unsigned int, const std::string &) |
void | setIterationCounter (const unsigned int) |
void | setIterationCounterAndTime (const unsigned int, const double) |
void | setLabel (const std::string &) |
void | setLabels (const std::string &) |
void | setLabels (const std::string &, const std::string &) |
void | setOutputFmt (const std::string &ss) |
void | setTime (const double) |
void | setType (const CoeffsType coeffs_type) |
void | setupExponentiallyDecayingAveraging (const unsigned int averaging_exp_decay_in) |
void | setValue (const size_t, const size_t, const double) |
void | setValue (const std::vector< unsigned int > &, const std::vector< unsigned int > &, const double) |
void | setValues (const CoeffsMatrix &) |
void | setValues (const double) |
void | setValues (const std::vector< double > &) |
std::vector< unsigned int > | shapeOfIndices () const |
unsigned int | shapeOfIndices (const unsigned int dim_index) const |
void | subtractFromValues (const CoeffsMatrix &) |
void | subtractFromValues (const double) |
void | subtractFromValues (const std::vector< double > &) |
void | sumCommMPI () |
void | sumCommMPI (Communicator &) |
void | sumMultiSimCommMPI (Communicator &) |
void | turnOffExponentiallyDecayingAveraging () |
void | turnOffIterationCounter () |
void | turnOnIterationCounter () |
void | writeCoeffsInfoToFile (OFile &) const |
void | writeTimeInfoToFile (OFile &, const double) const |
void | writeToFile (const std::string &, const bool append_file=false, Action *action_pntr=NULL) |
void | writeToFile (OFile &) |
Static Public Member Functions | |
static void | averageMatrices (CoeffsMatrix &, CoeffsMatrix &) |
static void | averageMatrices (const std::vector< CoeffsMatrix * > &) |
static bool | sameShape (CoeffsMatrix &, CoeffsMatrix &) |
static bool | sameShape (CoeffsMatrix &, CoeffsVector &) |
static bool | sameShape (CoeffsVector &, CoeffsMatrix &) |
Protected Member Functions | |
bool | getIterationCounterAndTimeFromFile (IFile &) |
void | resizeIndices (const std::vector< unsigned int > &) |
void | resizeIndices (std::vector< BasisFunctions * > &) |
bool | sameShape (const CoeffsBase &) const |
void | setupBasisFunctionsInfo () |
void | writeIterationCounterAndTimeToFile (OFile &) const |
Private Types | |
enum | CoeffsType { Generic, LinearBasisSet, MultiCoeffs_LinearBasisSet } |
Private Member Functions | |
void | initializeIndices (const std::vector< unsigned int > &, const std::vector< std::string > &) |
CoeffsMatrix & | operator= (const CoeffsMatrix &) |
void | reinitializeIndices (const std::vector< unsigned int > &) |
void | setupMatrix () |
void | writeDataDiagonalToFile (OFile &) |
void | writeDataFullToFile (OFile &) |
void | writeDataToFile (OFile &) |
void | writeHeaderToFile (OFile &) |
void | writeMatrixInfoToFile (OFile &) |
Private Attributes | |
Action * | action_pntr_ |
bool | active |
std::vector< Value * > | args_ |
unsigned int | averaging_counter |
unsigned int | averaging_exp_decay_ |
std::vector< BasisFunctions * > | basisf_ |
std::vector< std::string > | coeffs_descriptions_ |
enum PLMD::ves::CoeffsBase::CoeffsType | coeffs_type_ |
std::vector< double > | data |
std::string | data_label_ |
bool | diagonal_ |
std::vector< std::string > | dimension_labels_ |
const std::string | field_iteration_ |
const std::string | field_ncoeffs_total_ |
const std::string | field_ndimensions_ |
const std::string | field_shape_prefix_ |
const std::string | field_time_ |
const std::string | field_type_ |
std::vector< unsigned int > | indices_shape_ |
bool | iteration_and_time_active_ |
unsigned int | iteration_opt |
std::string | label_ |
bool | multicoeffs_ |
std::vector< std::vector< Value * > > | multicoeffs_args_ |
std::vector< std::vector< BasisFunctions * > > | multicoeffs_basisf_ |
Communicator & | mycomm |
size_t | ncoeffs_ |
size_t | ncolumns_ |
unsigned int | ndimensions_ |
size_t | nrows_ |
std::string | output_fmt_ |
size_t | size_ |
double | time_md |
VesBias * | vesbias_pntr_ |
Friends | |
CoeffsVector | operator* (const CoeffsMatrix &, const CoeffsVector &) |
CoeffsMatrix | operator* (const CoeffsMatrix &, const double) |
CoeffsMatrix | operator* (const double, const CoeffsMatrix &) |
CoeffsMatrix | operator+ (const CoeffsMatrix &, const double) |
CoeffsMatrix | operator+ (const CoeffsMatrix &, const std::vector< double > &) |
CoeffsMatrix | operator+ (const double, const CoeffsMatrix &) |
CoeffsMatrix | operator+ (const std::vector< double > &, const CoeffsMatrix &) |
CoeffsMatrix | operator- (const CoeffsMatrix &, const double) |
CoeffsMatrix | operator- (const CoeffsMatrix &, const std::vector< double > &) |
CoeffsMatrix | operator- (const double, const CoeffsMatrix &) |
CoeffsMatrix | operator- (const std::vector< double > &, const CoeffsMatrix &) |
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PLMD::ves::CoeffsMatrix::~CoeffsMatrix | ( | ) |
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void PLMD::ves::CoeffsMatrix::addToAverage | ( | const CoeffsMatrix & | coeffsmat | ) |
void PLMD::ves::CoeffsMatrix::addToAverage | ( | const CoeffsMatrix & | , |
const unsigned int | |||
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void PLMD::ves::CoeffsMatrix::addToValue | ( | const size_t | index1, |
const size_t | index2, | ||
const double | value | ||
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void PLMD::ves::CoeffsMatrix::addToValue | ( | const std::vector< unsigned int > & | indices1, |
const std::vector< unsigned int > & | indices2, | ||
const double | value | ||
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void PLMD::ves::CoeffsMatrix::addToValues | ( | const CoeffsMatrix & | other_coeffsmatrix | ) |
void PLMD::ves::CoeffsMatrix::addToValues | ( | const double | value | ) |
void PLMD::ves::CoeffsMatrix::addToValues | ( | const std::vector< double > & | values | ) |
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void PLMD::ves::CoeffsMatrix::clear | ( | ) |
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size_t PLMD::ves::CoeffsMatrix::getMatrixIndex | ( | const size_t | index1, |
const size_t | index2 | ||
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double PLMD::ves::CoeffsMatrix::getMaxValue | ( | ) | const |
double PLMD::ves::CoeffsMatrix::getMinValue | ( | ) | const |
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size_t PLMD::ves::CoeffsMatrix::getSize | ( | ) | const |
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double PLMD::ves::CoeffsMatrix::getValue | ( | const size_t | index1, |
const size_t | index2 | ||
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double PLMD::ves::CoeffsMatrix::getValue | ( | const std::vector< unsigned int > & | indices1, |
const std::vector< unsigned int > & | indices2 | ||
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bool PLMD::ves::CoeffsMatrix::isDiagonal | ( | ) | const |
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bool PLMD::ves::CoeffsMatrix::isSymmetric | ( | ) | const |
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double & PLMD::ves::CoeffsMatrix::operator() | ( | const size_t | index1, |
const size_t | index2 | ||
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const double & PLMD::ves::CoeffsMatrix::operator() | ( | const size_t | index1, |
const size_t | index2 | ||
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double & PLMD::ves::CoeffsMatrix::operator() | ( | const std::vector< unsigned int > & | indices1, |
const std::vector< unsigned int > & | indices2 | ||
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const double & PLMD::ves::CoeffsMatrix::operator() | ( | const std::vector< unsigned int > & | indices1, |
const std::vector< unsigned int > & | indices2 | ||
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CoeffsMatrix PLMD::ves::CoeffsMatrix::operator* | ( | const CoeffsMatrix & | other_coeffsmatrix | ) | const |
CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator*= | ( | const CoeffsMatrix & | other_coeffsmatrix | ) |
CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator*= | ( | const double | scalef | ) |
CoeffsMatrix PLMD::ves::CoeffsMatrix::operator+ | ( | ) | const |
CoeffsMatrix PLMD::ves::CoeffsMatrix::operator+ | ( | const CoeffsMatrix & | other_coeffsmatrix | ) | const |
CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator+= | ( | const CoeffsMatrix & | other_coeffsmatrix | ) |
CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator+= | ( | const double | value | ) |
CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator+= | ( | const std::vector< double > & | values | ) |
CoeffsMatrix PLMD::ves::CoeffsMatrix::operator- | ( | ) | const |
CoeffsMatrix PLMD::ves::CoeffsMatrix::operator- | ( | const CoeffsMatrix & | other_coeffsmatrix | ) | const |
CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator-= | ( | const CoeffsMatrix & | other_coeffsmatrix | ) |
CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator-= | ( | const double | value | ) |
CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator-= | ( | const std::vector< double > & | values | ) |
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CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator= | ( | const double | value | ) |
CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator= | ( | const std::vector< double > & | values | ) |
void PLMD::ves::CoeffsMatrix::randomizeValuesGaussian | ( | int | randomSeed | ) |
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void PLMD::ves::CoeffsMatrix::resetAveraging | ( | ) |
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bool PLMD::ves::CoeffsMatrix::sameShape | ( | CoeffsMatrix & | coeffsmat_in | ) | const |
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bool PLMD::ves::CoeffsMatrix::sameShape | ( | CoeffsVector & | coeffsvector_in | ) | const |
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void PLMD::ves::CoeffsMatrix::scaleAllValues | ( | const double | scalef | ) |
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void PLMD::ves::CoeffsMatrix::setAllValuesToZero | ( | ) |
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void PLMD::ves::CoeffsMatrix::setValue | ( | const size_t | index1, |
const size_t | index2, | ||
const double | value | ||
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void PLMD::ves::CoeffsMatrix::setValue | ( | const std::vector< unsigned int > & | indices1, |
const std::vector< unsigned int > & | indices2, | ||
const double | value | ||
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void PLMD::ves::CoeffsMatrix::setValues | ( | const CoeffsMatrix & | other_coeffsmatrix | ) |
void PLMD::ves::CoeffsMatrix::setValues | ( | const double | value | ) |
void PLMD::ves::CoeffsMatrix::setValues | ( | const std::vector< double > & | values | ) |
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void PLMD::ves::CoeffsMatrix::subtractFromValues | ( | const CoeffsMatrix & | other_coeffsmatrix | ) |
void PLMD::ves::CoeffsMatrix::subtractFromValues | ( | const double | value | ) |
void PLMD::ves::CoeffsMatrix::subtractFromValues | ( | const std::vector< double > & | values | ) |
void PLMD::ves::CoeffsMatrix::sumCommMPI | ( | ) |
void PLMD::ves::CoeffsMatrix::sumCommMPI | ( | Communicator & | cc | ) |
void PLMD::ves::CoeffsMatrix::sumMultiSimCommMPI | ( | Communicator & | multi_sim_cc | ) |
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void PLMD::ves::CoeffsMatrix::writeToFile | ( | const std::string & | filepath, |
const bool | append_file = false , |
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void PLMD::ves::CoeffsMatrix::writeToFile | ( | OFile & | ofile | ) |
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