PLMD::SparseGrid Class Reference

#include <Grid.h>

Inheritance diagram for PLMD::SparseGrid:

Public Types
typedef size_t	index_t

Public Member Functions
	SparseGrid (const std::string &funcl, const std::vector< Value *> &args, const std::vector< std::string > &gmin, const std::vector< std::string > &gmax, const std::vector< unsigned > &nbin, bool dospline, bool usederiv)
virtual	~SparseGrid ()
void	addKernel (const KernelFunctions &kernel)
	add a kernel function to the grid More...
virtual void	addValue (const std::vector< unsigned > &indices, double value)
virtual void	addValue (index_t index, double value)
	add to grid value More...
virtual void	addValue (const std::vector< unsigned > &indices, double value)
void	addValue (index_t index, double value)
	add to grid value More...
virtual void	addValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)
virtual void	addValueAndDerivatives (index_t index, double value, std::vector< double > &der)
	add to grid value and derivatives More...
virtual void	addValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)
void	addValueAndDerivatives (index_t index, double value, std::vector< double > &der)
	add to grid value and derivatives More...
virtual void	applyFunctionAllValuesAndDerivatives (double(*func)(double val), double(*funcder)(double valder))
	apply function: takes pointer to function that accepts a double and apply More...
virtual double	findMaximalPathMinimum (const std::vector< double > &source, const std::vector< double > &sink)
	Find the maximum over paths of the minimum value of the gridded function along the paths for all paths of neighboring grid lattice points from a source point to a sink point. More...
void	findSetOfPointsOnContour (const double &target, const std::vector< bool > &nosearch, unsigned &npoints, std::vector< std::vector< double > > &points)
	Find a set of points on a contour in the function. More...
std::vector< std::string >	getArgNames () const
	get argument names of this grid More...
double	getBinVolume () const
	get bin volume More...
double	getDifferenceFromContour (const std::vector< double > &x, std::vector< double > &der) const
	Get the difference from the contour. More...
unsigned	getDimension () const
	get grid dimension More...
std::vector< double >	getDx () const
	get bin size More...
double	getDx (index_t j) const
index_t	getIndex (const std::vector< unsigned > &indices) const
index_t	getIndex (const std::vector< double > &x) const
void	getIndices (index_t index, std::vector< unsigned > &rindex) const
	methods to handle grid indices More...
void	getIndices (const std::vector< double > &x, std::vector< unsigned > &rindex) const
std::vector< unsigned >	getIndices (index_t index) const
std::vector< unsigned >	getIndices (const std::vector< double > &x) const
std::vector< bool >	getIsPeriodic () const
	get if periodic More...
std::vector< std::string >	getMax () const
	get upper boundary More...
index_t	getMaxSize () const
virtual double	getMaxValue () const
	get maximum value More...
std::vector< std::string >	getMin () const
	get lower boundary More...
virtual double	getMinValue () const
	get minimum value More...
std::vector< unsigned >	getNbin () const
	get number of bins More...
std::vector< index_t >	getNearestNeighbors (const index_t index) const
	get nearest neighbors (those separated by exactly one lattice unit) More...
std::vector< index_t >	getNearestNeighbors (const std::vector< unsigned > &indices) const
std::vector< index_t >	getNeighbors (index_t index, const std::vector< unsigned > &neigh) const
	get neighbors More...
std::vector< index_t >	getNeighbors (const std::vector< unsigned > &indices, const std::vector< unsigned > &neigh) const
std::vector< index_t >	getNeighbors (const std::vector< double > &x, const std::vector< unsigned > &neigh) const
std::vector< double >	getPoint (index_t index) const
std::vector< double >	getPoint (const std::vector< unsigned > &indices) const
std::vector< double >	getPoint (const std::vector< double > &x) const
void	getPoint (index_t index, std::vector< double > &point) const
	faster versions relying on preallocated vectors More...
void	getPoint (const std::vector< unsigned > &indices, std::vector< double > &point) const
void	getPoint (const std::vector< double > &x, std::vector< double > &point) const
index_t	getSize () const
	get grid size More...
virtual double	getValue (const std::vector< unsigned > &indices) const
virtual double	getValue (const std::vector< double > &x) const
virtual double	getValue (const std::vector< double > &x) const
	this is to access to Grid:: version of these methods (allowing overloading of virtual methods) More...
virtual double	getValue (index_t index) const
	this is to access to Grid:: version of these methods (allowing overloading of virtual methods) More...
virtual double	getValue (const std::vector< unsigned > &indices) const
	this is to access to Grid:: version of these methods (allowing overloading of virtual methods) More...
double	getValue (index_t index) const
	get grid value More...
virtual double	getValueAndDerivatives (const std::vector< unsigned > &indices, std::vector< double > &der) const
virtual double	getValueAndDerivatives (const std::vector< double > &x, std::vector< double > &der) const
virtual double	getValueAndDerivatives (index_t index, std::vector< double > &der) const
	get grid value and derivatives More...
virtual double	getValueAndDerivatives (const std::vector< unsigned > &indices, std::vector< double > &der) const
virtual double	getValueAndDerivatives (const std::vector< double > &x, std::vector< double > &der) const
double	getValueAndDerivatives (index_t index, std::vector< double > &der) const
	get grid value and derivatives More...
bool	hasDerivatives () const
	get if the grid has derivatives More...
void	Init (const std::string &funcl, const std::vector< std::string > &names, const std::vector< std::string > &gmin, const std::vector< std::string > &gmax, const std::vector< unsigned > &nbin, bool dospline, bool usederiv, bool doclear, const std::vector< bool > &isperiodic, const std::vector< std::string > &pmin, const std::vector< std::string > &pmax)
	this is the real initializator More...
double	integrate (std::vector< unsigned > &npoints)
	Integrate the function calculated on the grid. More...
virtual void	logAllValuesAndDerivatives (const double &scalef)
	Takes the scalef times the logarithm of all grid values and derivatives. More...
void	mpiSumValuesAndDerivatives (Communicator &comm)
Grid	project (const std::vector< std::string > &proj, WeightBase *ptr2obj)
	project a high dimensional grid onto a low dimensional one: this should be changed at some time to enable many types of weighting More...
void	projectOnLowDimension (double &val, std::vector< int > &varHigh, WeightBase *ptr2obj)
void	resetToDefaultOutputFmt ()
	reset output format to the default %14.9f format More...
virtual void	scaleAllValuesAndDerivatives (const double &scalef)
	Scale all grid values and derivatives by a constant factor. More...
virtual void	setMinToZero ()
	Set the minimum value of the grid to zero and translates accordingly. More...
void	setOutputFmt (const std::string &ss)
	set output format More...
virtual void	setValue (const std::vector< unsigned > &indices, double value)
virtual void	setValue (index_t index, double value)
	set grid value More...
virtual void	setValue (const std::vector< unsigned > &indices, double value)
void	setValue (index_t index, double value)
	set grid value More...
virtual void	setValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)
virtual void	setValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)
virtual void	setValueAndDerivatives (index_t index, double value, std::vector< double > &der)
	set grid value and derivatives More...
void	setValueAndDerivatives (index_t index, double value, std::vector< double > &der)
	set grid value and derivatives More...
void	writeCubeFile (OFile &, const double &lunit)
	dump grid to gaussian cube file More...
void	writeHeader (OFile &file)
	write header for grid file More...
void	writeToFile (OFile &)
	dump grid on file More...

Static Public Member Functions
static std::unique_ptr< Grid >	create (const std::string &, const std::vector< Value *> &, IFile &, bool, bool, bool)
	read grid from file More...
static std::unique_ptr< Grid >	create (const std::string &, const std::vector< Value *> &, IFile &, const std::vector< std::string > &, const std::vector< std::string > &, const std::vector< unsigned > &, bool, bool, bool)
	read grid from file and check boundaries are what is expected from input More...

Static Public Attributes
static constexpr size_t	maxdim =64
	Maximum dimension (exaggerated value). More...

Protected Member Functions
void	clear ()
	clear grid More...
void	getSplineNeighbors (const std::vector< unsigned > &indices, std::vector< index_t > &neigh, unsigned &nneigh) const
	get "neighbors" for spline More...

Protected Attributes
std::vector< std::string >	argnames
unsigned	dimension_
bool	dospline_
std::vector< double >	dx_
std::string	fmt_
std::string	funcname
std::vector< double >	max_
index_t	maxsize_
std::vector< double >	min_
std::vector< unsigned >	nbin_
std::vector< bool >	pbc_
std::vector< std::string >	str_max_
std::vector< std::string >	str_min_
bool	usederiv_

Private Attributes
std::map< index_t, std::vector< double > >	der_
std::map< index_t, double >	map_

Member Typedef Documentation

index_t

typedef size_t PLMD::Grid::index_t

inherited

Constructor & Destructor Documentation

SparseGrid()

PLMD::SparseGrid::SparseGrid ( const std::string &  funcl, const std::vector< Value *> &  args, const std::vector< std::string > &  gmin, const std::vector< std::string > &  gmax, const std::vector< unsigned > &  nbin, bool  dospline, bool  usederiv  )

inline

~SparseGrid()

virtual PLMD::SparseGrid::~SparseGrid ( )

inlinevirtual

Member Function Documentation

addKernel()

void PLMD::Grid::addKernel ( const KernelFunctions &  kernel )

inherited

add a kernel function to the grid

addValue() [1/4]

void PLMD::Grid::addValue ( const std::vector< unsigned > &  indices, double  value  )

virtualinherited

addValue() [2/4]

void PLMD::Grid::addValue

add to grid value

addValue() [3/4]

void PLMD::Grid::addValue

addValue() [4/4]

void PLMD::SparseGrid::addValue ( index_t  index, double  value  )

virtual

add to grid value

Reimplemented from PLMD::Grid.

addValueAndDerivatives() [1/4]

void PLMD::Grid::addValueAndDerivatives ( const std::vector< unsigned > &  indices, double  value, std::vector< double > &  der  )

virtualinherited

addValueAndDerivatives() [2/4]

void PLMD::Grid::addValueAndDerivatives

add to grid value and derivatives

addValueAndDerivatives() [3/4]

void PLMD::Grid::addValueAndDerivatives

addValueAndDerivatives() [4/4]

void PLMD::SparseGrid::addValueAndDerivatives ( index_t  index, double  value, std::vector< double > &  der  )

virtual

add to grid value and derivatives

Reimplemented from PLMD::Grid.

applyFunctionAllValuesAndDerivatives()

void PLMD::Grid::applyFunctionAllValuesAndDerivatives ( double(*)(double val)  func, double(*)(double valder)  funcder  )

virtualinherited

apply function: takes pointer to function that accepts a double and apply

clear()

void PLMD::SparseGrid::clear ( )

protectedvirtual

clear grid

Reimplemented from PLMD::Grid.

create() [1/2]

std::unique_ptr< Grid > PLMD::Grid::create ( const std::string &  funcl, const std::vector< Value *> &  args, IFile &  ifile, bool  dosparse, bool  dospline, bool  doder  )

staticinherited

read grid from file

create() [2/2]

std::unique_ptr< Grid > PLMD::Grid::create ( const std::string &  funcl, const std::vector< Value *> &  args, IFile &  ifile, const std::vector< std::string > &  gmin, const std::vector< std::string > &  gmax, const std::vector< unsigned > &  nbin, bool  dosparse, bool  dospline, bool  doder  )

staticinherited

read grid from file and check boundaries are what is expected from input

findMaximalPathMinimum()

double PLMD::Grid::findMaximalPathMinimum ( const std::vector< double > &  source, const std::vector< double > &  sink  )

virtualinherited

Find the maximum over paths of the minimum value of the gridded function along the paths for all paths of neighboring grid lattice points from a source point to a sink point.

findSetOfPointsOnContour()

void PLMD::Grid::findSetOfPointsOnContour ( const double &  target, const std::vector< bool > &  nosearch, unsigned &  npoints, std::vector< std::vector< double > > &  points  )

inherited

Find a set of points on a contour in the function.

getArgNames()

vector< string > PLMD::Grid::getArgNames ( ) const

inherited

get argument names of this grid

getBinVolume()

double PLMD::Grid::getBinVolume ( ) const

inherited

get bin volume

getDifferenceFromContour()

double PLMD::Grid::getDifferenceFromContour ( const std::vector< double > &  x, std::vector< double > &  der  ) const

inherited

Get the difference from the contour.

getDimension()

unsigned PLMD::Grid::getDimension ( ) const

inherited

get grid dimension

getDx() [1/2]

vector< double > PLMD::Grid::getDx ( ) const

inherited

get bin size

getDx() [2/2]

double PLMD::Grid::getDx ( index_t  j ) const

inherited

getIndex() [1/2]

Grid::index_t PLMD::Grid::getIndex ( const std::vector< unsigned > &  indices ) const

inherited

getIndex() [2/2]

Grid::index_t PLMD::Grid::getIndex ( const std::vector< double > &  x ) const

inherited

getIndices() [1/4]

void PLMD::Grid::getIndices ( index_t  index, std::vector< unsigned > &  rindex  ) const

inherited

methods to handle grid indices

getIndices() [2/4]

void PLMD::Grid::getIndices ( const std::vector< double > &  x, std::vector< unsigned > &  rindex  ) const

inherited

getIndices() [3/4]

vector< unsigned > PLMD::Grid::getIndices ( index_t  index ) const

inherited

getIndices() [4/4]

vector< unsigned > PLMD::Grid::getIndices ( const std::vector< double > &  x ) const

inherited

getIsPeriodic()

vector< bool > PLMD::Grid::getIsPeriodic ( ) const

inherited

get if periodic

getMax()

vector< std::string > PLMD::Grid::getMax ( ) const

inherited

get upper boundary

getMaxSize()

Grid::index_t PLMD::SparseGrid::getMaxSize

(

)

const

getMaxValue()

double PLMD::SparseGrid::getMaxValue ( ) const

virtual

get maximum value

Reimplemented from PLMD::Grid.

getMin()

vector< std::string > PLMD::Grid::getMin ( ) const

inherited

get lower boundary

getMinValue()

double PLMD::SparseGrid::getMinValue ( ) const

virtual

get minimum value

Reimplemented from PLMD::Grid.

getNbin()

vector< unsigned > PLMD::Grid::getNbin ( ) const

inherited

get number of bins

getNearestNeighbors() [1/2]

vector< Grid::index_t > PLMD::Grid::getNearestNeighbors ( const index_t  index ) const

inherited

get nearest neighbors (those separated by exactly one lattice unit)

getNearestNeighbors() [2/2]

vector< Grid::index_t > PLMD::Grid::getNearestNeighbors ( const std::vector< unsigned > &  indices ) const

inherited

getNeighbors() [1/3]

vector< Grid::index_t > PLMD::Grid::getNeighbors ( index_t  index, const std::vector< unsigned > &  neigh  ) const

inherited

get neighbors

getNeighbors() [2/3]

vector< Grid::index_t > PLMD::Grid::getNeighbors ( const std::vector< unsigned > &  indices, const std::vector< unsigned > &  neigh  ) const

inherited

getNeighbors() [3/3]

vector< Grid::index_t > PLMD::Grid::getNeighbors ( const std::vector< double > &  x, const std::vector< unsigned > &  neigh  ) const

inherited

getPoint() [1/6]

vector< double > PLMD::Grid::getPoint ( index_t  index ) const

inherited

getPoint() [2/6]

vector< double > PLMD::Grid::getPoint ( const std::vector< unsigned > &  indices ) const

inherited

getPoint() [3/6]

vector< double > PLMD::Grid::getPoint ( const std::vector< double > &  x ) const

inherited

getPoint() [4/6]

void PLMD::Grid::getPoint ( index_t  index, std::vector< double > &  point  ) const

inherited

faster versions relying on preallocated vectors

getPoint() [5/6]

void PLMD::Grid::getPoint ( const std::vector< unsigned > &  indices, std::vector< double > &  point  ) const

inherited

getPoint() [6/6]

void PLMD::Grid::getPoint ( const std::vector< double > &  x, std::vector< double > &  point  ) const

inherited

getSize()

Grid::index_t PLMD::SparseGrid::getSize ( ) const

virtual

get grid size

Reimplemented from PLMD::Grid.

getSplineNeighbors()

void PLMD::Grid::getSplineNeighbors ( const std::vector< unsigned > &  indices, std::vector< index_t > &  neigh, unsigned &  nneigh  ) const

protectedinherited

get "neighbors" for spline

getValue() [1/6]

double PLMD::Grid::getValue ( const std::vector< unsigned > &  indices ) const

virtualinherited

getValue() [2/6]

double PLMD::Grid::getValue ( const std::vector< double > &  x ) const

virtualinherited

getValue() [3/6]

double PLMD::Grid::getValue

this is to access to Grid:: version of these methods (allowing overloading of virtual methods)

getValue() [4/6]

double PLMD::Grid::getValue

this is to access to Grid:: version of these methods (allowing overloading of virtual methods)

getValue() [5/6]

double PLMD::Grid::getValue

this is to access to Grid:: version of these methods (allowing overloading of virtual methods)

getValue() [6/6]

double PLMD::SparseGrid::getValue ( index_t  index ) const

virtual

get grid value

Reimplemented from PLMD::Grid.

getValueAndDerivatives() [1/6]

double PLMD::Grid::getValueAndDerivatives ( const std::vector< unsigned > &  indices, std::vector< double > &  der  ) const

virtualinherited

getValueAndDerivatives() [2/6]

double PLMD::Grid::getValueAndDerivatives ( const std::vector< double > &  x, std::vector< double > &  der  ) const

virtualinherited

getValueAndDerivatives() [3/6]

double PLMD::Grid::getValueAndDerivatives

get grid value and derivatives

getValueAndDerivatives() [4/6]

double PLMD::Grid::getValueAndDerivatives

getValueAndDerivatives() [5/6]

double PLMD::Grid::getValueAndDerivatives

getValueAndDerivatives() [6/6]

double PLMD::SparseGrid::getValueAndDerivatives ( index_t  index, std::vector< double > &  der  ) const

virtual

get grid value and derivatives

Reimplemented from PLMD::Grid.

hasDerivatives()

bool PLMD::Grid::hasDerivatives ( ) const

inlineinherited

get if the grid has derivatives

Init()

void PLMD::Grid::Init ( const std::string &  funcl, const std::vector< std::string > &  names, const std::vector< std::string > &  gmin, const std::vector< std::string > &  gmax, const std::vector< unsigned > &  nbin, bool  dospline, bool  usederiv, bool  doclear, const std::vector< bool > &  isperiodic, const std::vector< std::string > &  pmin, const std::vector< std::string > &  pmax  )

inherited

this is the real initializator

integrate()

double PLMD::Grid::integrate ( std::vector< unsigned > &  npoints )

inherited

Integrate the function calculated on the grid.

logAllValuesAndDerivatives()

void PLMD::Grid::logAllValuesAndDerivatives ( const double &  scalef )

virtualinherited

Takes the scalef times the logarithm of all grid values and derivatives.

mpiSumValuesAndDerivatives()

void PLMD::Grid::mpiSumValuesAndDerivatives ( Communicator &  comm )

inherited

project()

Grid PLMD::Grid::project ( const std::vector< std::string > &  proj, WeightBase *  ptr2obj  )

inherited

project a high dimensional grid onto a low dimensional one: this should be changed at some time to enable many types of weighting

projectOnLowDimension()

void PLMD::Grid::projectOnLowDimension ( double &  val, std::vector< int > &  varHigh, WeightBase *  ptr2obj  )

inherited

resetToDefaultOutputFmt()

void PLMD::Grid::resetToDefaultOutputFmt ( )

inlineinherited

reset output format to the default %14.9f format

scaleAllValuesAndDerivatives()

void PLMD::Grid::scaleAllValuesAndDerivatives ( const double &  scalef )

virtualinherited

Scale all grid values and derivatives by a constant factor.

setMinToZero()

void PLMD::Grid::setMinToZero ( )

virtualinherited

Set the minimum value of the grid to zero and translates accordingly.

setOutputFmt()

void PLMD::Grid::setOutputFmt ( const std::string &  ss )

inlineinherited

set output format

setValue() [1/4]

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

virtualinherited

setValue() [2/4]

void PLMD::Grid::setValue

set grid value

setValue() [3/4]

void PLMD::Grid::setValue

setValue() [4/4]

void PLMD::SparseGrid::setValue ( index_t  index, double  value  )

virtual

set grid value

Reimplemented from PLMD::Grid.

setValueAndDerivatives() [1/4]

void PLMD::Grid::setValueAndDerivatives ( const std::vector< unsigned > &  indices, double  value, std::vector< double > &  der  )

virtualinherited

setValueAndDerivatives() [2/4]

void PLMD::Grid::setValueAndDerivatives

setValueAndDerivatives() [3/4]

void PLMD::Grid::setValueAndDerivatives

set grid value and derivatives

setValueAndDerivatives() [4/4]

void PLMD::SparseGrid::setValueAndDerivatives ( index_t  index, double  value, std::vector< double > &  der  )

virtual

set grid value and derivatives

Reimplemented from PLMD::Grid.

writeCubeFile()

void PLMD::Grid::writeCubeFile ( OFile &  ofile, const double &  lunit  )

inherited

dump grid to gaussian cube file

writeHeader()

void PLMD::Grid::writeHeader ( OFile &  file )

inherited

write header for grid file

writeToFile()

void PLMD::SparseGrid::writeToFile ( OFile &  ofile )

virtual

dump grid on file

Reimplemented from PLMD::Grid.

Member Data Documentation

argnames

std::vector<std::string> PLMD::Grid::argnames

protectedinherited

der_

std::map< index_t,std::vector<double> > PLMD::SparseGrid::der_

private

dimension_

unsigned PLMD::Grid::dimension_

protectedinherited

dospline_

bool PLMD::Grid::dospline_

protectedinherited

dx_

std::vector<double> PLMD::Grid::dx_

protectedinherited

fmt_

std::string PLMD::Grid::fmt_

protectedinherited

funcname

std::string PLMD::Grid::funcname

protectedinherited

map_

std::map<index_t,double> PLMD::SparseGrid::map_

private

max_

std::vector<double> PLMD::Grid::max_

protectedinherited

maxdim

constexpr size_t PLMD::Grid::maxdim =64

staticinherited

Maximum dimension (exaggerated value).

Can be used to replace local std::vectors with std::arrays (allocated on stack).

maxsize_

index_t PLMD::Grid::maxsize_

protectedinherited

min_

std::vector<double> PLMD::Grid::min_

protectedinherited

nbin_

std::vector<unsigned> PLMD::Grid::nbin_

protectedinherited

pbc_

std::vector<bool> PLMD::Grid::pbc_

protectedinherited

str_max_

std::vector<std::string> PLMD::Grid::str_max_

protectedinherited

str_min_

std::vector<std::string> PLMD::Grid::str_min_

protectedinherited

usederiv_

bool PLMD::Grid::usederiv_

protectedinherited

---

The documentation for this class was generated from the following files:

• tools/Grid.h
• tools/Grid.cpp