Public Member Functions | Static Public Member Functions | Protected Member Functions | Private Types | Private Member Functions | Static Private Member Functions | Private Attributes | Friends | List of all members
PLMD::ves::CoeffsVector Class Reference

#include <CoeffsVector.h>

Inheritance diagram for PLMD::ves::CoeffsVector:
Inheritance graph
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Public Member Functions

 CoeffsVector (const std::string &, CoeffsMatrix *, Communicator &)
 
 CoeffsVector (const std::string &, const std::vector< std::string > &, const std::vector< unsigned int > &, Communicator &, const bool use_counter=false)
 
 CoeffsVector (const std::string &, const std::vector< Value * > &, std::vector< BasisFunctions * > &, Communicator &, const bool use_counter=false)
 
 CoeffsVector (const std::string &, std::vector< std::vector< Value * > > &, std::vector< std::vector< BasisFunctions * > > &, Communicator &, const bool use_counter=false, const std::string &multicoeffs_label="bias")
 
 ~CoeffsVector ()
 
void activate ()
 
void addToAverage (const CoeffsVector &)
 
void addToValue (const size_t, const double)
 
void addToValue (const std::vector< unsigned int > &, const double)
 
void addToValues (const CoeffsVector &)
 
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 ()
 
size_t countValues (const double) const
 
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
 
double getL1Norm () const
 
double getL2Norm () const
 
std::string getLabel () const
 
double getLpNorm (const double) const
 
double getMaxAbsValue () const
 
double getMaxAbsValue (size_t &) const
 
double getMaxValue () const
 
double getMaxValue (size_t &) const
 
double getMinAbsValue () const
 
double getMinAbsValue (size_t &) const
 
double getMinValue () const
 
double getMinValue (size_t &) const
 
double getNorm () const
 
std::string getOutputFmt () const
 
Action * getPntrToAction () const
 
VesBias * getPntrToVesBias () const
 
double getRMS () const
 
size_t getSize () const
 
double getTimeValue () const
 
CoeffsType getType () const
 
std::string getTypeStr () const
 
double getValue (const size_t) const
 
double getValue (const std::vector< unsigned int > &) const
 
bool indicesExist (const std::vector< unsigned int > &) const
 
bool isActive () const
 
bool isGenericCoeffs () const
 
bool isIterationCounterActive () const
 
bool isLinearBasisSetCoeffs () const
 
bool isMultiLinearBasisSetCoeffs () const
 
void linkAction (Action *)
 
void linkVesBias (VesBias *)
 
void multiplyWithValues (const std::vector< double > &)
 
void normalizeCoeffs ()
 
size_t numberOfCoeffs () const
 
unsigned int numberOfDimensions () const
 
double & operator() (const size_t index)
 
const double & operator() (const size_t index) const
 
double & operator() (const std::vector< unsigned int > &)
 
const double & operator() (const std::vector< unsigned int > &) const
 
CoeffsVector operator* (const CoeffsVector &) const
 
CoeffsVector & operator*= (const CoeffsVector &)
 
CoeffsVector & operator*= (const double)
 
CoeffsVector & operator*= (const std::vector< double > &)
 
CoeffsVector operator+ () const
 
CoeffsVector operator+ (const CoeffsVector &) const
 
CoeffsVector & operator+= (const CoeffsVector &)
 
CoeffsVector & operator+= (const double)
 
CoeffsVector & operator+= (const std::vector< double > &)
 
CoeffsVector operator- () const
 
CoeffsVector operator- (const CoeffsVector &) const
 
CoeffsVector & operator-= (const CoeffsVector &)
 
CoeffsVector & operator-= (const double)
 
CoeffsVector & operator-= (const std::vector< double > &)
 
CoeffsVector & operator= (const double)
 
CoeffsVector & operator= (const std::vector< double > &)
 
double & operator[] (const size_t index)
 
const double & operator[] (const size_t index) const
 
double & operator[] (const std::vector< unsigned int > &)
 
const double & operator[] (const std::vector< unsigned int > &) const
 
void randomizeValuesGaussian (int)
 
size_t readFromFile (const std::string &, const bool ignore_missing_coeffs=false, const bool ignore_header=false)
 
size_t readFromFile (IFile &, const bool ignore_missing_coeffs=false, const bool ignore_header=false)
 
size_t readOneSetFromFile (IFile &ifile, const bool ignore_header=false)
 
void replaceLabelString (const std::string &, const std::string &)
 
void resetAveraging ()
 
void resetAveragingCounter ()
 
void resetOutputFmt ()
 
void resizeCoeffs (const std::vector< unsigned int > &)
 
void resizeCoeffs (std::vector< BasisFunctions * > &)
 
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 double)
 
void setValue (const std::vector< unsigned int > &, const double)
 
void setValues (const CoeffsVector &)
 
void setValues (const double)
 
void setValues (const std::vector< double > &)
 
void setValuesFromDifferentShape (const CoeffsVector &)
 
std::vector< unsigned int > shapeOfIndices () const
 
unsigned int shapeOfIndices (const unsigned int dim_index) const
 
void subtractFromValues (const CoeffsVector &)
 
void subtractFromValues (const double)
 
void subtractFromValues (const std::vector< double > &)
 
void sumCommMPI ()
 
void sumCommMPI (Communicator &cc)
 
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 print_description=false, const bool append_file=false, Action *action_pntr=NULL)
 
void writeToFile (OFile &, const bool print_description=false)
 
void writeToFile (OFile &ofile, CoeffsVector *, const bool print_coeffs_descriptions=false)
 

Static Public Member Functions

static void averageVectors (CoeffsVector &, CoeffsVector &)
 
static void averageVectors (const std::vector< CoeffsVector * > &)
 
static bool sameShape (CoeffsVector &, CoeffsVector &)
 
static void writeToFile (const std::string &, const std::vector< CoeffsVector * > &, const bool print_description=false, const bool append_file=false, Action *action_pntr=NULL)
 
static void writeToFile (OFile &, const std::vector< CoeffsVector * > &, const bool print_description=false)
 

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 > &)
 
CoeffsVector & operator= (const CoeffsVector &)
 
size_t readDataFromFile (IFile &, const bool ignore_missing_coeffs=false)
 
void readHeaderFromFile (IFile &, const bool ignore_coeffs_info=false)
 
void reinitializeIndices (const std::vector< unsigned int > &)
 
void writeHeaderToFile (OFile &) const
 

Static Private Member Functions

static void writeDataToFile (OFile &, const std::vector< CoeffsVector * > &, const bool print_description=false)
 

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_
 
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_
 
unsigned int ndimensions_
 
std::string output_fmt_
 
double time_md
 
VesBias * vesbias_pntr_
 

Friends

CoeffsVector operator* (const CoeffsVector &, const double)
 
CoeffsVector operator* (const CoeffsVector &, const std::vector< double > &)
 
CoeffsVector operator* (const double, const CoeffsVector &)
 
CoeffsVector operator* (const std::vector< double > &, const CoeffsVector &)
 
CoeffsVector operator+ (const CoeffsVector &, const double)
 
CoeffsVector operator+ (const CoeffsVector &, const std::vector< double > &)
 
CoeffsVector operator+ (const double, const CoeffsVector &)
 
CoeffsVector operator+ (const std::vector< double > &, const CoeffsVector &)
 
CoeffsVector operator- (const CoeffsVector &, const double)
 
CoeffsVector operator- (const CoeffsVector &, const std::vector< double > &)
 
CoeffsVector operator- (const double, const CoeffsVector &)
 
CoeffsVector operator- (const std::vector< double > &, const CoeffsVector &)
 

Member Enumeration Documentation

◆ CoeffsType

enum PLMD::ves::CoeffsBase::CoeffsType
privateinherited
Enumerator
Generic 
LinearBasisSet 
MultiCoeffs_LinearBasisSet 

Constructor & Destructor Documentation

◆ CoeffsVector() [1/4]

PLMD::ves::CoeffsVector::CoeffsVector ( const std::string &  label,
const std::vector< std::string > &  dimension_labels,
const std::vector< unsigned int > &  indices_shape,
Communicator &  cc,
const bool  use_counter = false 
)
explicit

◆ CoeffsVector() [2/4]

PLMD::ves::CoeffsVector::CoeffsVector ( const std::string &  label,
const std::vector< Value * > &  args,
std::vector< BasisFunctions * > &  basisf,
Communicator &  cc,
const bool  use_counter = false 
)
explicit

◆ CoeffsVector() [3/4]

PLMD::ves::CoeffsVector::CoeffsVector ( const std::string &  label,
std::vector< std::vector< Value * > > &  argsv,
std::vector< std::vector< BasisFunctions * > > &  basisfv,
Communicator &  cc,
const bool  use_counter = false,
const std::string &  multicoeffs_label = "bias" 
)
explicit

◆ CoeffsVector() [4/4]

PLMD::ves::CoeffsVector::CoeffsVector ( const std::string &  label,
CoeffsMatrix *  coeffsMat,
Communicator &  cc 
)
explicit

◆ ~CoeffsVector()

PLMD::ves::CoeffsVector::~CoeffsVector ( )

Member Function Documentation

◆ activate()

void PLMD::ves::CoeffsBase::activate ( )
inlineinherited

◆ addToAverage()

void PLMD::ves::CoeffsVector::addToAverage ( const CoeffsVector &  coeffsvec)

◆ addToValue() [1/2]

void PLMD::ves::CoeffsVector::addToValue ( const size_t  index,
const double  value 
)

◆ addToValue() [2/2]

void PLMD::ves::CoeffsVector::addToValue ( const std::vector< unsigned int > &  indices,
const double  value 
)

◆ addToValues() [1/3]

void PLMD::ves::CoeffsVector::addToValues ( const CoeffsVector &  other_coeffsvector)

◆ addToValues() [2/3]

void PLMD::ves::CoeffsVector::addToValues ( const double  value)

◆ addToValues() [3/3]

void PLMD::ves::CoeffsVector::addToValues ( const std::vector< double > &  values)

◆ averageVectors() [1/2]

void PLMD::ves::CoeffsVector::averageVectors ( CoeffsVector &  coeffsvec0,
CoeffsVector &  coeffsvec1 
)
static

◆ averageVectors() [2/2]

void PLMD::ves::CoeffsVector::averageVectors ( const std::vector< CoeffsVector * > &  coeffsvecSet)
static

◆ checkCoeffsInfo()

void PLMD::ves::CoeffsBase::checkCoeffsInfo ( const std::string &  msg_header,
const std::string &  coeffs_type_f,
const unsigned int  ndimensions_f,
const size_t  ncoeffs_total_f,
const std::vector< unsigned int > &  indices_shape_f 
)
inherited

◆ clear()

void PLMD::ves::CoeffsVector::clear ( )

◆ countValues()

size_t PLMD::ves::CoeffsVector::countValues ( const double  value) const

◆ deactivate()

void PLMD::ves::CoeffsBase::deactivate ( )
inlineinherited

◆ getAllCoeffsDescriptions()

std::vector<std::string> PLMD::ves::CoeffsBase::getAllCoeffsDescriptions ( ) const
inlineinherited

◆ getAllDimensionLabels()

std::vector<std::string> PLMD::ves::CoeffsBase::getAllDimensionLabels ( ) const
inlineinherited

◆ getCoeffDescription() [1/2]

std::string PLMD::ves::CoeffsBase::getCoeffDescription ( const size_t  index) const
inlineinherited

◆ getCoeffDescription() [2/2]

std::string PLMD::ves::CoeffsBase::getCoeffDescription ( const std::vector< unsigned int > &  indices) const
inlineinherited

◆ getCoeffsInfoFromFile()

void PLMD::ves::CoeffsBase::getCoeffsInfoFromFile ( IFile &  ifile,
const bool  ignore_coeffs_info = false 
)
inherited

◆ getCommunicator()

Communicator& PLMD::ves::CoeffsVector::getCommunicator ( ) const
inline

◆ getDataAsVector()

std::vector<double> PLMD::ves::CoeffsVector::getDataAsVector ( ) const
inline

◆ getDataLabel()

std::string PLMD::ves::CoeffsBase::getDataLabel ( ) const
inlineinherited

◆ getDimensionLabel()

std::string PLMD::ves::CoeffsBase::getDimensionLabel ( const unsigned int  dim_index) const
inlineinherited

◆ getIndex()

size_t PLMD::ves::CoeffsBase::getIndex ( const std::vector< unsigned int > &  indices) const
inlineinherited

◆ getIndices()

std::vector< unsigned int > PLMD::ves::CoeffsBase::getIndices ( const size_t  index) const
inlineinherited

◆ getIterationCounter()

unsigned int PLMD::ves::CoeffsBase::getIterationCounter ( ) const
inlineinherited

◆ getIterationCounterAndTimeFromFile()

bool PLMD::ves::CoeffsBase::getIterationCounterAndTimeFromFile ( IFile &  ifile)
protectedinherited

◆ getL1Norm()

double PLMD::ves::CoeffsVector::getL1Norm ( ) const

◆ getL2Norm()

double PLMD::ves::CoeffsVector::getL2Norm ( ) const

◆ getLabel()

std::string PLMD::ves::CoeffsBase::getLabel ( ) const
inlineinherited

◆ getLpNorm()

double PLMD::ves::CoeffsVector::getLpNorm ( const double  p) const

◆ getMaxAbsValue() [1/2]

double PLMD::ves::CoeffsVector::getMaxAbsValue ( ) const

◆ getMaxAbsValue() [2/2]

double PLMD::ves::CoeffsVector::getMaxAbsValue ( size_t &  max_index) const

◆ getMaxValue() [1/2]

double PLMD::ves::CoeffsVector::getMaxValue ( ) const

◆ getMaxValue() [2/2]

double PLMD::ves::CoeffsVector::getMaxValue ( size_t &  max_index) const

◆ getMinAbsValue() [1/2]

double PLMD::ves::CoeffsVector::getMinAbsValue ( ) const

◆ getMinAbsValue() [2/2]

double PLMD::ves::CoeffsVector::getMinAbsValue ( size_t &  min_index) const

◆ getMinValue() [1/2]

double PLMD::ves::CoeffsVector::getMinValue ( ) const

◆ getMinValue() [2/2]

double PLMD::ves::CoeffsVector::getMinValue ( size_t &  min_index) const

◆ getNorm()

double PLMD::ves::CoeffsVector::getNorm ( ) const

◆ getOutputFmt()

std::string PLMD::ves::CoeffsBase::getOutputFmt ( ) const
inlineinherited

◆ getPntrToAction()

Action* PLMD::ves::CoeffsBase::getPntrToAction ( ) const
inlineinherited

◆ getPntrToVesBias()

VesBias* PLMD::ves::CoeffsBase::getPntrToVesBias ( ) const
inlineinherited

◆ getRMS()

double PLMD::ves::CoeffsVector::getRMS ( ) const

◆ getSize()

size_t PLMD::ves::CoeffsVector::getSize ( ) const
inline

◆ getTimeValue()

double PLMD::ves::CoeffsBase::getTimeValue ( ) const
inlineinherited

◆ getType()

CoeffsType PLMD::ves::CoeffsBase::getType ( ) const
inlineinherited

◆ getTypeStr()

std::string PLMD::ves::CoeffsBase::getTypeStr ( ) const
inherited

◆ getValue() [1/2]

double PLMD::ves::CoeffsVector::getValue ( const size_t  index) const
inline

◆ getValue() [2/2]

double PLMD::ves::CoeffsVector::getValue ( const std::vector< unsigned int > &  indices) const
inline

◆ indicesExist()

bool PLMD::ves::CoeffsBase::indicesExist ( const std::vector< unsigned int > &  indices) const
inherited

◆ initializeIndices()

void PLMD::ves::CoeffsBase::initializeIndices ( const std::vector< unsigned int > &  indices_shape,
const std::vector< std::string > &  dimension_labels 
)
privateinherited

◆ isActive()

bool PLMD::ves::CoeffsBase::isActive ( ) const
inlineinherited

◆ isGenericCoeffs()

bool PLMD::ves::CoeffsBase::isGenericCoeffs ( ) const
inlineinherited

◆ isIterationCounterActive()

bool PLMD::ves::CoeffsBase::isIterationCounterActive ( ) const
inlineinherited

◆ isLinearBasisSetCoeffs()

bool PLMD::ves::CoeffsBase::isLinearBasisSetCoeffs ( ) const
inlineinherited

◆ isMultiLinearBasisSetCoeffs()

bool PLMD::ves::CoeffsBase::isMultiLinearBasisSetCoeffs ( ) const
inlineinherited

◆ linkAction()

void PLMD::ves::CoeffsBase::linkAction ( Action *  action_pntr_in)
inherited

◆ linkVesBias()

void PLMD::ves::CoeffsBase::linkVesBias ( VesBias *  vesbias_pntr_in)
inherited

◆ multiplyWithValues()

void PLMD::ves::CoeffsVector::multiplyWithValues ( const std::vector< double > &  values)

◆ normalizeCoeffs()

void PLMD::ves::CoeffsVector::normalizeCoeffs ( )

◆ numberOfCoeffs()

size_t PLMD::ves::CoeffsBase::numberOfCoeffs ( ) const
inlineinherited

◆ numberOfDimensions()

unsigned int PLMD::ves::CoeffsBase::numberOfDimensions ( ) const
inlineinherited

◆ operator()() [1/4]

double & PLMD::ves::CoeffsVector::operator() ( const size_t  index)

◆ operator()() [2/4]

const double & PLMD::ves::CoeffsVector::operator() ( const size_t  index) const

◆ operator()() [3/4]

double & PLMD::ves::CoeffsVector::operator() ( const std::vector< unsigned int > &  indices)

◆ operator()() [4/4]

const double & PLMD::ves::CoeffsVector::operator() ( const std::vector< unsigned int > &  indices) const

◆ operator*()

CoeffsVector PLMD::ves::CoeffsVector::operator* ( const CoeffsVector &  other_coeffsvector) const

◆ operator*=() [1/3]

CoeffsVector & PLMD::ves::CoeffsVector::operator*= ( const CoeffsVector &  other_coeffsvector)

◆ operator*=() [2/3]

CoeffsVector & PLMD::ves::CoeffsVector::operator*= ( const double  scalef)

◆ operator*=() [3/3]

CoeffsVector & PLMD::ves::CoeffsVector::operator*= ( const std::vector< double > &  values)

◆ operator+() [1/2]

CoeffsVector PLMD::ves::CoeffsVector::operator+ ( ) const

◆ operator+() [2/2]

CoeffsVector PLMD::ves::CoeffsVector::operator+ ( const CoeffsVector &  other_coeffsvector) const

◆ operator+=() [1/3]

CoeffsVector & PLMD::ves::CoeffsVector::operator+= ( const CoeffsVector &  other_coeffsvector)

◆ operator+=() [2/3]

CoeffsVector & PLMD::ves::CoeffsVector::operator+= ( const double  value)

◆ operator+=() [3/3]

CoeffsVector & PLMD::ves::CoeffsVector::operator+= ( const std::vector< double > &  values)

◆ operator-() [1/2]

CoeffsVector PLMD::ves::CoeffsVector::operator- ( ) const

◆ operator-() [2/2]

CoeffsVector PLMD::ves::CoeffsVector::operator- ( const CoeffsVector &  other_coeffsvector) const

◆ operator-=() [1/3]

CoeffsVector & PLMD::ves::CoeffsVector::operator-= ( const CoeffsVector &  other_coeffsvector)

◆ operator-=() [2/3]

CoeffsVector & PLMD::ves::CoeffsVector::operator-= ( const double  value)

◆ operator-=() [3/3]

CoeffsVector & PLMD::ves::CoeffsVector::operator-= ( const std::vector< double > &  values)

◆ operator=() [1/3]

CoeffsVector& PLMD::ves::CoeffsVector::operator= ( const CoeffsVector &  )
private

◆ operator=() [2/3]

CoeffsVector & PLMD::ves::CoeffsVector::operator= ( const double  value)

◆ operator=() [3/3]

CoeffsVector & PLMD::ves::CoeffsVector::operator= ( const std::vector< double > &  values)

◆ operator[]() [1/4]

double & PLMD::ves::CoeffsVector::operator[] ( const size_t  index)

◆ operator[]() [2/4]

const double & PLMD::ves::CoeffsVector::operator[] ( const size_t  index) const

◆ operator[]() [3/4]

double & PLMD::ves::CoeffsVector::operator[] ( const std::vector< unsigned int > &  indices)

◆ operator[]() [4/4]

const double & PLMD::ves::CoeffsVector::operator[] ( const std::vector< unsigned int > &  indices) const

◆ randomizeValuesGaussian()

void PLMD::ves::CoeffsVector::randomizeValuesGaussian ( int  randomSeed)

◆ readDataFromFile()

size_t PLMD::ves::CoeffsVector::readDataFromFile ( IFile &  ifile,
const bool  ignore_missing_coeffs = false 
)
private

◆ readFromFile() [1/2]

size_t PLMD::ves::CoeffsVector::readFromFile ( const std::string &  filepath,
const bool  ignore_missing_coeffs = false,
const bool  ignore_header = false 
)

◆ readFromFile() [2/2]

size_t PLMD::ves::CoeffsVector::readFromFile ( IFile &  ifile,
const bool  ignore_missing_coeffs = false,
const bool  ignore_header = false 
)

◆ readHeaderFromFile()

void PLMD::ves::CoeffsVector::readHeaderFromFile ( IFile &  ifile,
const bool  ignore_coeffs_info = false 
)
private

◆ readOneSetFromFile()

size_t PLMD::ves::CoeffsVector::readOneSetFromFile ( IFile &  ifile,
const bool  ignore_header = false 
)

◆ reinitializeIndices()

void PLMD::ves::CoeffsBase::reinitializeIndices ( const std::vector< unsigned int > &  indices_shape_new)
privateinherited

◆ replaceLabelString()

void PLMD::ves::CoeffsBase::replaceLabelString ( const std::string &  oldstring,
const std::string &  newstring 
)
inherited

◆ resetAveraging()

void PLMD::ves::CoeffsVector::resetAveraging ( )

◆ resetAveragingCounter()

void PLMD::ves::CoeffsVector::resetAveragingCounter ( )
inline

◆ resetOutputFmt()

void PLMD::ves::CoeffsBase::resetOutputFmt ( )
inlineinherited

◆ resizeCoeffs() [1/2]

void PLMD::ves::CoeffsVector::resizeCoeffs ( const std::vector< unsigned int > &  indices_shape_new)

◆ resizeCoeffs() [2/2]

void PLMD::ves::CoeffsVector::resizeCoeffs ( std::vector< BasisFunctions * > &  basisf_new)

◆ resizeIndices() [1/2]

void PLMD::ves::CoeffsBase::resizeIndices ( const std::vector< unsigned int > &  indices_shape_new)
protectedinherited

◆ resizeIndices() [2/2]

void PLMD::ves::CoeffsBase::resizeIndices ( std::vector< BasisFunctions * > &  basisf_new)
protectedinherited

◆ sameShape() [1/4]

bool PLMD::ves::CoeffsVector::sameShape ( CoeffsMatrix &  coeffsmat_in) const

◆ sameShape() [2/4]

bool PLMD::ves::CoeffsVector::sameShape ( CoeffsVector &  coeffsvector_in) const

◆ sameShape() [3/4]

bool PLMD::ves::CoeffsVector::sameShape ( CoeffsVector &  coeffsvec0,
CoeffsVector &  coeffsvec1 
)
static

◆ sameShape() [4/4]

bool PLMD::ves::CoeffsBase::sameShape ( const CoeffsBase &  coeffsbase_in) const
protectedinherited

◆ scaleAllValues()

void PLMD::ves::CoeffsVector::scaleAllValues ( const double  scalef)

◆ setAllCoeffsDescriptions() [1/2]

void PLMD::ves::CoeffsBase::setAllCoeffsDescriptions ( const std::string &  description_prefix = "C")
inherited

◆ setAllCoeffsDescriptions() [2/2]

void PLMD::ves::CoeffsBase::setAllCoeffsDescriptions ( const std::vector< std::string > &  coeffs_descriptions)
inherited

◆ setAllDimensionLabels() [1/2]

void PLMD::ves::CoeffsBase::setAllDimensionLabels ( const std::string &  label_prefix)
inherited

◆ setAllDimensionLabels() [2/2]

void PLMD::ves::CoeffsBase::setAllDimensionLabels ( const std::vector< std::string > &  labels)
inherited

◆ setAllValuesToZero()

void PLMD::ves::CoeffsVector::setAllValuesToZero ( )

◆ setCoeffDescription() [1/2]

void PLMD::ves::CoeffsBase::setCoeffDescription ( const size_t  index,
const std::string &  description 
)
inherited

◆ setCoeffDescription() [2/2]

void PLMD::ves::CoeffsBase::setCoeffDescription ( const std::vector< unsigned int > &  indices,
const std::string &  description 
)
inherited

◆ setDataLabel()

void PLMD::ves::CoeffsBase::setDataLabel ( const std::string &  data_label)
inherited

◆ setDimensionLabel()

void PLMD::ves::CoeffsBase::setDimensionLabel ( const unsigned int  dim_index,
const std::string &  label 
)
inherited

◆ setIterationCounter()

void PLMD::ves::CoeffsBase::setIterationCounter ( const unsigned int  iteration_opt_in)
inlineinherited

◆ setIterationCounterAndTime()

void PLMD::ves::CoeffsBase::setIterationCounterAndTime ( const unsigned int  iteration_opt_in,
const double  time_md_in 
)
inlineinherited

◆ setLabel()

void PLMD::ves::CoeffsBase::setLabel ( const std::string &  label)
inherited

◆ setLabels() [1/2]

void PLMD::ves::CoeffsBase::setLabels ( const std::string &  label)
inherited

◆ setLabels() [2/2]

void PLMD::ves::CoeffsBase::setLabels ( const std::string &  label,
const std::string &  data_label 
)
inherited

◆ setOutputFmt()

void PLMD::ves::CoeffsBase::setOutputFmt ( const std::string &  ss)
inlineinherited

◆ setTime()

void PLMD::ves::CoeffsBase::setTime ( const double  time_md_in)
inlineinherited

◆ setType()

void PLMD::ves::CoeffsBase::setType ( const CoeffsType  coeffs_type)
inherited

◆ setupBasisFunctionsInfo()

void PLMD::ves::CoeffsBase::setupBasisFunctionsInfo ( )
protectedinherited

◆ setupExponentiallyDecayingAveraging()

void PLMD::ves::CoeffsVector::setupExponentiallyDecayingAveraging ( const unsigned int  averaging_exp_decay_in)
inline

◆ setValue() [1/2]

void PLMD::ves::CoeffsVector::setValue ( const size_t  index,
const double  value 
)

◆ setValue() [2/2]

void PLMD::ves::CoeffsVector::setValue ( const std::vector< unsigned int > &  indices,
const double  value 
)

◆ setValues() [1/3]

void PLMD::ves::CoeffsVector::setValues ( const CoeffsVector &  other_coeffsvector)

◆ setValues() [2/3]

void PLMD::ves::CoeffsVector::setValues ( const double  value)

◆ setValues() [3/3]

void PLMD::ves::CoeffsVector::setValues ( const std::vector< double > &  values)

◆ setValuesFromDifferentShape()

void PLMD::ves::CoeffsVector::setValuesFromDifferentShape ( const CoeffsVector &  other_coeffsvector)

◆ shapeOfIndices() [1/2]

std::vector<unsigned int> PLMD::ves::CoeffsBase::shapeOfIndices ( ) const
inlineinherited

◆ shapeOfIndices() [2/2]

unsigned int PLMD::ves::CoeffsBase::shapeOfIndices ( const unsigned int  dim_index) const
inlineinherited

◆ subtractFromValues() [1/3]

void PLMD::ves::CoeffsVector::subtractFromValues ( const CoeffsVector &  other_coeffsvector)

◆ subtractFromValues() [2/3]

void PLMD::ves::CoeffsVector::subtractFromValues ( const double  value)

◆ subtractFromValues() [3/3]

void PLMD::ves::CoeffsVector::subtractFromValues ( const std::vector< double > &  values)

◆ sumCommMPI() [1/2]

void PLMD::ves::CoeffsVector::sumCommMPI ( )

◆ sumCommMPI() [2/2]

void PLMD::ves::CoeffsVector::sumCommMPI ( Communicator &  cc)

◆ sumMultiSimCommMPI()

void PLMD::ves::CoeffsVector::sumMultiSimCommMPI ( Communicator &  multi_sim_cc)

◆ turnOffExponentiallyDecayingAveraging()

void PLMD::ves::CoeffsVector::turnOffExponentiallyDecayingAveraging ( )
inline

◆ turnOffIterationCounter()

void PLMD::ves::CoeffsBase::turnOffIterationCounter ( )
inlineinherited

◆ turnOnIterationCounter()

void PLMD::ves::CoeffsBase::turnOnIterationCounter ( )
inlineinherited

◆ writeCoeffsInfoToFile()

void PLMD::ves::CoeffsBase::writeCoeffsInfoToFile ( OFile &  ofile) const
inherited

◆ writeDataToFile()

void PLMD::ves::CoeffsVector::writeDataToFile ( OFile &  ofile,
const std::vector< CoeffsVector * > &  coeffsvecSet,
const bool  print_description = false 
)
staticprivate

◆ writeHeaderToFile()

void PLMD::ves::CoeffsVector::writeHeaderToFile ( OFile &  ofile) const
private

◆ writeIterationCounterAndTimeToFile()

void PLMD::ves::CoeffsBase::writeIterationCounterAndTimeToFile ( OFile &  ofile) const
protectedinherited

◆ writeTimeInfoToFile()

void PLMD::ves::CoeffsBase::writeTimeInfoToFile ( OFile &  ,
const double   
) const
inherited

◆ writeToFile() [1/5]

void PLMD::ves::CoeffsVector::writeToFile ( const std::string &  filepath,
const bool  print_description = false,
const bool  append_file = false,
Action *  action_pntr = NULL 
)

◆ writeToFile() [2/5]

void PLMD::ves::CoeffsVector::writeToFile ( const std::string &  filepath,
const std::vector< CoeffsVector * > &  coeffsvecSet,
const bool  print_description = false,
const bool  append_file = false,
Action *  action_pntr = NULL 
)
static

◆ writeToFile() [3/5]

void PLMD::ves::CoeffsVector::writeToFile ( OFile &  ofile,
const bool  print_description = false 
)

◆ writeToFile() [4/5]

void PLMD::ves::CoeffsVector::writeToFile ( OFile &  ofile,
const std::vector< CoeffsVector * > &  coeffsvecSet,
const bool  print_description = false 
)
static

◆ writeToFile() [5/5]

void PLMD::ves::CoeffsVector::writeToFile ( OFile &  ofile,
CoeffsVector *  aux_coeffsvector,
const bool  print_coeffs_descriptions = false 
)

Friends And Related Function Documentation

◆ operator* [1/4]

CoeffsVector operator* ( const CoeffsVector &  coeffsvector,
const double  scalef 
)
friend

◆ operator* [2/4]

CoeffsVector operator* ( const CoeffsVector &  coeffsvector,
const std::vector< double > &  values 
)
friend

◆ operator* [3/4]

CoeffsVector operator* ( const double  scalef,
const CoeffsVector &  coeffsvector 
)
friend

◆ operator* [4/4]

CoeffsVector operator* ( const std::vector< double > &  values,
const CoeffsVector &  coeffsvector 
)
friend

◆ operator+ [1/4]

CoeffsVector operator+ ( const CoeffsVector &  coeffsvector,
const double  value 
)
friend

◆ operator+ [2/4]

CoeffsVector operator+ ( const CoeffsVector &  coeffsvector,
const std::vector< double > &  values 
)
friend

◆ operator+ [3/4]

CoeffsVector operator+ ( const double  value,
const CoeffsVector &  coeffsvector 
)
friend

◆ operator+ [4/4]

CoeffsVector operator+ ( const std::vector< double > &  values,
const CoeffsVector &  coeffsvector 
)
friend

◆ operator- [1/4]

CoeffsVector operator- ( const CoeffsVector &  coeffsvector,
const double  value 
)
friend

◆ operator- [2/4]

CoeffsVector operator- ( const CoeffsVector &  coeffsvector,
const std::vector< double > &  values 
)
friend

◆ operator- [3/4]

CoeffsVector operator- ( const double  value,
const CoeffsVector &  coeffsvector 
)
friend

◆ operator- [4/4]

CoeffsVector operator- ( const std::vector< double > &  values,
const CoeffsVector &  coeffsvector 
)
friend

Member Data Documentation

◆ action_pntr_

Action* PLMD::ves::CoeffsBase::action_pntr_
privateinherited

◆ active

bool PLMD::ves::CoeffsBase::active
privateinherited

◆ args_

std::vector<Value*> PLMD::ves::CoeffsBase::args_
privateinherited

◆ averaging_counter

unsigned int PLMD::ves::CoeffsVector::averaging_counter
private

◆ averaging_exp_decay_

unsigned int PLMD::ves::CoeffsVector::averaging_exp_decay_
private

◆ basisf_

std::vector<BasisFunctions*> PLMD::ves::CoeffsBase::basisf_
privateinherited

◆ coeffs_descriptions_

std::vector<std::string> PLMD::ves::CoeffsBase::coeffs_descriptions_
privateinherited

◆ coeffs_type_

enum PLMD::ves::CoeffsBase::CoeffsType PLMD::ves::CoeffsBase::coeffs_type_
privateinherited

◆ data

std::vector<double> PLMD::ves::CoeffsVector::data
private

◆ data_label_

std::string PLMD::ves::CoeffsBase::data_label_
privateinherited

◆ dimension_labels_

std::vector<std::string> PLMD::ves::CoeffsBase::dimension_labels_
privateinherited

◆ field_iteration_

const std::string PLMD::ves::CoeffsBase::field_iteration_
privateinherited

◆ field_ncoeffs_total_

const std::string PLMD::ves::CoeffsBase::field_ncoeffs_total_
privateinherited

◆ field_ndimensions_

const std::string PLMD::ves::CoeffsBase::field_ndimensions_
privateinherited

◆ field_shape_prefix_

const std::string PLMD::ves::CoeffsBase::field_shape_prefix_
privateinherited

◆ field_time_

const std::string PLMD::ves::CoeffsBase::field_time_
privateinherited

◆ field_type_

const std::string PLMD::ves::CoeffsBase::field_type_
privateinherited

◆ indices_shape_

std::vector<unsigned int> PLMD::ves::CoeffsBase::indices_shape_
privateinherited

◆ iteration_and_time_active_

bool PLMD::ves::CoeffsBase::iteration_and_time_active_
privateinherited

◆ iteration_opt

unsigned int PLMD::ves::CoeffsBase::iteration_opt
privateinherited

◆ label_

std::string PLMD::ves::CoeffsBase::label_
privateinherited

◆ multicoeffs_

bool PLMD::ves::CoeffsBase::multicoeffs_
privateinherited

◆ multicoeffs_args_

std::vector<std::vector<Value*> > PLMD::ves::CoeffsBase::multicoeffs_args_
privateinherited

◆ multicoeffs_basisf_

std::vector<std::vector<BasisFunctions*> > PLMD::ves::CoeffsBase::multicoeffs_basisf_
privateinherited

◆ mycomm

Communicator& PLMD::ves::CoeffsVector::mycomm
private

◆ ncoeffs_

size_t PLMD::ves::CoeffsBase::ncoeffs_
privateinherited

◆ ndimensions_

unsigned int PLMD::ves::CoeffsBase::ndimensions_
privateinherited

◆ output_fmt_

std::string PLMD::ves::CoeffsBase::output_fmt_
privateinherited

◆ time_md

double PLMD::ves::CoeffsBase::time_md
privateinherited

◆ vesbias_pntr_

VesBias* PLMD::ves::CoeffsBase::vesbias_pntr_
privateinherited
The documentation for this class was generated from the following files:
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