#include <GridVessel.h>

Inheritance diagram for PLMD::gridtools::GridVessel:

[legend]

Public Member Functions
	GridVessel (const vesselbase::VesselOptions &)
	Constructor. More...

void	activateThesePoints (const std::vector< bool > &to_activate)
	Deactivate all the grid points. More...

void	addToGridElement (const unsigned &ipoint, const unsigned &jelement, const double &value)
	Add data to an element of the grid. More...

bool	applyForce (std::vector< double > &fforces)
	And retrieve the forces. More...

virtual void	calculate (const unsigned &current, MultiValue &myvals, std::vector< double > &buffer, std::vector< unsigned > &der_list) const
	Copy data from the action into the grid. More...

void	checkRead ()
	Check that readin was fine. More...

virtual void	clear ()
	Clear all the data stored on the grid. More...

void	convertIndexToIndices (const unsigned &index, const std::vector< unsigned > &nnbin, std::vector< unsigned > &indices) const
	Convert an index into indices. More...

std::string	description ()
	Get a description of the grid to output to the log. More...

virtual void	finish (const std::vector< double > &buffer)
	Finish the calculation. More...

double	getCellVolume () const
	Return the volume of one of the grid cells. More...

std::string	getComponentName (const unsigned &i) const
	Get the name of the ith component. More...

double	getCubeUnits () const
	This ensures that Gaussian cube files are in correct units. More...

unsigned	getDimension () const
	Get the dimensionality of the function. More...

virtual double	getFibonacciCutoff () const
	Get the cutoff to use for the Fibonacci spheres. More...

virtual void	getFinalForces (const std::vector< double > &buffer, std::vector< double > &finalForces)
	This retrieves the final force. More...

double	getGridElement (const std::vector< unsigned > &, const unsigned &) const
	Operations on one of the elements of grid point specified by vector. More...

virtual double	getGridElement (const unsigned &, const unsigned &) const
	Get the value of the ith grid element. More...

double	getGridExtent (const unsigned &i) const
	Get the extent of the grid in one of the axis. More...

void	getGridPointCoordinates (const unsigned &, std::vector< double > &) const
	Get the coordinates for a point in the grid. More...

void	getGridPointCoordinates (const unsigned &, std::vector< unsigned > &, std::vector< double > &) const

const std::vector< double > &	getGridSpacing () const
	Get the spacing between grid points. More...

unsigned	getIndex (const std::vector< unsigned > &indices) const
	Flatten the grid and get the grid index for a point. More...

void	getIndices (const unsigned &index, std::vector< unsigned > &indices) const
	Get the indices fof a point. More...

void	getIndices (const std::vector< double > &point, std::vector< unsigned > &indices) const
	Get the indices of a particular point. More...

std::string	getInputString () const
	Return a string containing the input to the grid so we can clone it. More...

std::string	getLabel () const
	Return the label. More...

std::vector< std::string >	getMax () const
	Get the vector containing the maximum value of the grid in each dimension. More...

std::vector< std::string >	getMin () const
	Get the vector containing the minimum value of the grid in each dimension. More...

std::string	getName () const
	Return the name. More...

std::vector< unsigned >	getNbin () const
	Get the number of grid points for each dimension. More...

void	getNeighbors (const std::vector< double > &pp, const std::vector< unsigned > &nneigh, unsigned &num_neighbours, std::vector< unsigned > &neighbors) const
	Get the set of points neighouring a particular location in space. More...

void	getNeighbors (const std::vector< unsigned > &indices, const std::vector< unsigned > &nneigh, unsigned &num_neighbors, std::vector< unsigned > &neighbors) const
	Get the neighbors for a set of indices of a point. More...

double	getNorm () const

virtual unsigned	getNumberOfBufferPoints () const
	Get the number of points needed in the buffer. More...

virtual unsigned	getNumberOfComponents () const
	Get the number of components in the vector stored on each grid point. More...

unsigned	getNumberOfPoints () const
	Get the number of points in the grid. More...

unsigned	getNumberOfQuantities () const
	Get the number of quantities we have stored at each grid point. More...

void	getSplineNeighbors (const unsigned &mybox, unsigned &nneighbors, std::vector< unsigned > &mysneigh) const
	Get the points neighboring a particular spline point. More...

const std::vector< unsigned > &	getStride () const
	Get the stride (the distance between the grid points of an index) More...

std::string	getType () const
	Get the type of grid we are using. More...

double	getValueAndDerivatives (const std::vector< double > &x, const unsigned &ind, std::vector< double > &der) const
	Get the value and derivatives at a particular location using spline interpolation. More...

bool	inactive (const unsigned &ip) const
	Is this point active. More...

bool	isPeriodic (const unsigned &i) const
	Is the grid periodic in the ith direction. More...

bool	noDerivatives () const
	Does this have derivatives. More...

virtual void	prepare ()
	Do something before the loop. More...

virtual void	reset ()
	Reset the grid so that it is cleared at start of next time it is calculated. More...

virtual void	resize ()
	Set the size of the buffer equal to nper*npoints. More...

virtual void	setBounds (const std::vector< std::string > &smin, const std::vector< std::string > &smax, const std::vector< unsigned > &nbins, const std::vector< double > &spacing)
	Set the minimum and maximum of the grid. More...

virtual void	setBufferStart (unsigned &start)
	Set the start of the buffer. More...

void	setCubeUnits (const double &units)
	This ensures that Gaussian cube fies are in correct units. More...

void	setForce (const std::vector< double > &inforces)
	Apply the forces. More...

void	setGridElement (const unsigned &, const unsigned &, const double &)
	Operations on one of the elements of grid point i. More...

void	setGridElement (const std::vector< unsigned > &, const unsigned &, const double &)

void	setNoDerivatives ()
	Remove the derivatives. More...

void	setNorm (const double &snorm)
	Functions for dealing with normalisation constant. More...

void	setupFibonacciGrid (const unsigned &np)
	Setup the grid if it is a fibonacci grid on the surface of a sphere. More...

void	setValueAndDerivatives (const unsigned &, const unsigned &, const double &, const std::vector< double > &)
	Set the values and derivatives of a particular element. More...

virtual MultiValue &	transformDerivatives (const unsigned &current, MultiValue &myvals, MultiValue &bvals)
	This is replaced in bridges so we can transform the derivatives. More...

bool	wasForced () const
	Was a force added to the grid. More...

bool	wasreset () const
	Was the grid cleared on the last step. More...

Static Public Member Functions
static void	registerKeywords (Keywords &keys)
	keywords More...

static std::string	transformName (const std::string &name)
	Convert the name to the label of the component. More...

Protected Member Functions
void	addDataElement (const unsigned &myelem, const double &value)
	Add some value to an element of the data array. More...

void	error (const std::string &errmsg)
	Report an error. More...

ActionWithVessel *	getAction () const
	Return a pointer to the action we are working in. More...

std::string	getAllInput ()
	This returns the whole input line (it is used for less_than/more_than/between) More...

double	getDataElement (const unsigned &myelem) const
	Get the value of one of the data element. More...

void	getFibonacciCoordinates (const unsigned &ipoint, std::vector< double > &x) const
	Get the coordinates on the Fibonacci grid. More...

unsigned	getFibonacciIndex (const std::vector< double > &p) const
	Get the index of the closest point on the fibonacci sphere. More...

void	getFlatGridCoordinates (const unsigned &ipoint, std::vector< unsigned > &tindices, std::vector< double > &x) const
	Get the flat grid coordinates. More...

unsigned	getIndex (const std::vector< double > &p) const
	Convert a point in space the the correspoinding grid point. More...

double	getNLTolerance () const
	Return the value of the neighbor list tolerance. More...

int	getNumericalLabel () const
	Return the numerical label. More...

unsigned	getSizeOfBuffer () const
	Return the size of the buffer. More...

double	getTolerance () const
	Return the value of the tolerance. More...

bool	noAverage () const
	Are we averaging the data. More...

template<class T >
void	parse (const std::string &key, T &t)
	Parse something from the input. More...

void	parseFlag (const std::string &key, bool &t)
	Parse one keyword as boolean flag. More...

template<class T >
void	parseVector (const std::string &key, std::vector< T > &t)
	Parse one keyword as std::vector. More...

void	resizeBuffer (const unsigned &n)
	Set the size of the data buffer. More...

void	setDataElement (const unsigned &myelem, const double &value)
	Set an element of the data array. More...

void	setDataSize (const unsigned &size)
	Set the size of the data vector. More...

Protected Attributes
std::vector< bool >	active
	Which grid points are we actively accumulating. More...

std::vector< std::string >	arg_names
	The names of the various columns in the grid file. More...

unsigned	bufstart
	The start of this Vessel's buffer in buffer in the underlying ActionWithVessel. More...

unsigned	dimension
	The dimensionality of the grid. More...

std::vector< double >	dx
	The spacing between grid points. More...

std::vector< double >	forces
	Forces acting on grid elements. More...

bool	noderiv
	Do we have derivatives. More...

unsigned	nper
	The number of pieces of information we are storing for each point in the grid. More...

std::vector< bool >	pbc
	Is this direction periodic. More...

std::vector< std::string >	str_max

std::vector< std::string >	str_min
	The minimum and maximum in the grid stored as strings. More...

bool	wasforced
	Is forced. More...

Private Types
enum	{ flat, fibonacci }
	The way that grid points are constructed. More...

Private Attributes
bool	bounds_set
	Have the minimum and maximum for the grid been set. More...

double	cube_units
	Units for Gaussian Cube file. More...

unsigned	currentGridPoint
	The grid point that was requested last by getGridPointCoordinates. More...

double	fib_increment

std::vector< std::vector< unsigned > >	fib_nlist

double	fib_offset
	Fib increment here is equal to 2pi(INVERSE GOLDEN RATIO) More...

double	fib_shift

std::vector< double >	finalForces
	The forces that will be output at the end of the calculation. More...

bool	foundprint
	This flag is used to check if the user has created a valid input. More...

double	golden

enum PLMD::gridtools::GridVessel:: { ... }	gtype
	The way that grid points are constructed. More...

double	igolden

double	log_golden2

std::vector< double >	max

std::vector< double >	min
	The minimum and maximum of the grid stored as doubles. More...

std::vector< unsigned >	nbin
	The number of bins in each grid direction. More...

unsigned	npoints
	The number of points in the grid. More...

double	root5
	Stuff for fibonacci grids. More...

std::vector< unsigned >	stride
	The numerical distance between adjacent grid points. More...

Friends
class	ActionWithInputGrid

class	DumpGrid

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

private

The way that grid points are constructed.

Enumerator
flat
fibonacci

Constructor & Destructor Documentation

◆ GridVessel()

PLMD::gridtools::GridVessel::GridVessel ( const vesselbase::VesselOptions & da )

explicit

Constructor.

Member Function Documentation

◆ activateThesePoints()

void PLMD::gridtools::GridVessel::activateThesePoints ( const std::vector< bool > & to_activate )

Deactivate all the grid points.

◆ addDataElement()

void PLMD::vesselbase::AveragingVessel::addDataElement	(	const unsigned &	myelem,
		const double &	value
	)

inlineprotectedinherited

Add some value to an element of the data array.

◆ addToGridElement()

void PLMD::gridtools::GridVessel::addToGridElement	(	const unsigned &	ipoint,
		const unsigned &	jelement,
		const double &	value
	)

Add data to an element of the grid.

◆ applyForce()

bool PLMD::gridtools::GridVessel::applyForce ( std::vector< double > & fforces )

virtual

And retrieve the forces.

Reimplemented from PLMD::vesselbase::AveragingVessel.

◆ calculate()

void PLMD::gridtools::GridVessel::calculate	(	const unsigned &	current,
		MultiValue &	myvals,
		std::vector< double > &	buffer,
		std::vector< unsigned > &	der_list
	)		const

virtual

Copy data from the action into the grid.

Implements PLMD::vesselbase::Vessel.

Reimplemented in PLMD::gridtools::HistogramOnGrid.

◆ checkRead()

void PLMD::vesselbase::Vessel::checkRead ( )

inherited

Check that readin was fine.

◆ clear()

void PLMD::vesselbase::AveragingVessel::clear ( )

virtualinherited

Clear all the data stored on the grid.

◆ convertIndexToIndices()

void PLMD::gridtools::GridVessel::convertIndexToIndices	(	const unsigned &	index,
		const std::vector< unsigned > &	nnbin,
		std::vector< unsigned > &	indices
	)		const

Convert an index into indices.

◆ description()

std::string PLMD::gridtools::GridVessel::description ( )

virtual

Get a description of the grid to output to the log.

Implements PLMD::vesselbase::Vessel.

◆ error()

void PLMD::vesselbase::Vessel::error ( const std::string & errmsg )

protectedinherited

Report an error.

◆ finish()

void PLMD::gridtools::GridVessel::finish ( const std::vector< double > & buffer )

virtual

Finish the calculation.

Reimplemented from PLMD::vesselbase::AveragingVessel.

Reimplemented in PLMD::gridtools::HistogramOnGrid.

◆ getAction()

ActionWithVessel * PLMD::vesselbase::Vessel::getAction ( ) const

inlineprotectedinherited

Return a pointer to the action we are working in.

◆ getAllInput()

std::string PLMD::vesselbase::Vessel::getAllInput ( )

protectedinherited

This returns the whole input line (it is used for less_than/more_than/between)

◆ getCellVolume()

double PLMD::gridtools::GridVessel::getCellVolume ( ) const

inline

Return the volume of one of the grid cells.

◆ getComponentName()

std::string PLMD::gridtools::GridVessel::getComponentName ( const unsigned & i ) const

inline

Get the name of the ith component.

◆ getCubeUnits()

double PLMD::gridtools::GridVessel::getCubeUnits ( ) const

This ensures that Gaussian cube files are in correct units.

◆ getDataElement()

double PLMD::vesselbase::AveragingVessel::getDataElement ( const unsigned & myelem ) const

inlineprotectedinherited

Get the value of one of the data element.

◆ getDimension()

unsigned PLMD::gridtools::GridVessel::getDimension ( ) const

inline

Get the dimensionality of the function.

◆ getFibonacciCoordinates()

void PLMD::gridtools::GridVessel::getFibonacciCoordinates	(	const unsigned &	ipoint,
		std::vector< double > &	x
	)		const

protected

Get the coordinates on the Fibonacci grid.

◆ getFibonacciCutoff()

double PLMD::gridtools::GridVessel::getFibonacciCutoff ( ) const

inlinevirtual

Get the cutoff to use for the Fibonacci spheres.

Reimplemented in PLMD::gridtools::HistogramOnGrid.

◆ getFibonacciIndex()

unsigned PLMD::gridtools::GridVessel::getFibonacciIndex ( const std::vector< double > & p ) const

protected

Get the index of the closest point on the fibonacci sphere.

◆ getFinalForces()

virtual void PLMD::gridtools::GridVessel::getFinalForces	(	const std::vector< double > &	buffer,
		std::vector< double > &	finalForces
	)

inlinevirtual

This retrieves the final force.

Reimplemented in PLMD::gridtools::HistogramOnGrid, and PLMD::gridtools::AverageOnGrid.

◆ getFlatGridCoordinates()

void PLMD::gridtools::GridVessel::getFlatGridCoordinates	(	const unsigned &	ipoint,
		std::vector< unsigned > &	tindices,
		std::vector< double > &	x
	)		const

protected

Get the flat grid coordinates.

◆ getGridElement() [1/2]

double PLMD::gridtools::GridVessel::getGridElement	(	const std::vector< unsigned > &	indices,
		const unsigned &	jelement
	)		const

Operations on one of the elements of grid point specified by vector.

◆ getGridElement() [2/2]

double PLMD::gridtools::GridVessel::getGridElement	(	const unsigned &	ipoint,
		const unsigned &	jelement
	)		const

virtual

Get the value of the ith grid element.

Reimplemented in PLMD::gridtools::AverageOnGrid.

◆ getGridExtent()

double PLMD::gridtools::GridVessel::getGridExtent ( const unsigned & i ) const

inline

Get the extent of the grid in one of the axis.

◆ getGridPointCoordinates() [1/2]

void PLMD::gridtools::GridVessel::getGridPointCoordinates	(	const unsigned &	ipoint,
		std::vector< double > &	x
	)		const

Get the coordinates for a point in the grid.

◆ getGridPointCoordinates() [2/2]

void PLMD::gridtools::GridVessel::getGridPointCoordinates	(	const unsigned &	ipoint,
		std::vector< unsigned > &	tindices,
		std::vector< double > &	x
	)		const

◆ getGridSpacing()

const std::vector< double > & PLMD::gridtools::GridVessel::getGridSpacing ( ) const

inline

Get the spacing between grid points.

◆ getIndex() [1/2]

unsigned PLMD::gridtools::GridVessel::getIndex ( const std::vector< double > & p ) const

protected

Convert a point in space the the correspoinding grid point.

◆ getIndex() [2/2]

unsigned PLMD::gridtools::GridVessel::getIndex ( const std::vector< unsigned > & indices ) const

Flatten the grid and get the grid index for a point.

◆ getIndices() [1/2]

void PLMD::gridtools::GridVessel::getIndices	(	const unsigned &	index,
		std::vector< unsigned > &	indices
	)		const

Get the indices fof a point.

◆ getIndices() [2/2]

void PLMD::gridtools::GridVessel::getIndices	(	const std::vector< double > &	point,
		std::vector< unsigned > &	indices
	)		const

Get the indices of a particular point.

◆ getInputString()

std::string PLMD::gridtools::GridVessel::getInputString ( ) const

Return a string containing the input to the grid so we can clone it.

◆ getLabel()

std::string PLMD::vesselbase::Vessel::getLabel ( ) const

inherited

Return the label.

◆ getMax()

std::vector< std::string > PLMD::gridtools::GridVessel::getMax ( ) const

Get the vector containing the maximum value of the grid in each dimension.

◆ getMin()

std::vector< std::string > PLMD::gridtools::GridVessel::getMin ( ) const

Get the vector containing the minimum value of the grid in each dimension.

◆ getName()

std::string PLMD::vesselbase::Vessel::getName ( ) const

inherited

Return the name.

◆ getNbin()

std::vector< unsigned > PLMD::gridtools::GridVessel::getNbin ( ) const

Get the number of grid points for each dimension.

◆ getNeighbors() [1/2]

void PLMD::gridtools::GridVessel::getNeighbors	(	const std::vector< double > &	pp,
		const std::vector< unsigned > &	nneigh,
		unsigned &	num_neighbours,
		std::vector< unsigned > &	neighbors
	)		const

Get the set of points neighouring a particular location in space.

◆ getNeighbors() [2/2]

void PLMD::gridtools::GridVessel::getNeighbors	(	const std::vector< unsigned > &	indices,
		const std::vector< unsigned > &	nneigh,
		unsigned &	num_neighbors,
		std::vector< unsigned > &	neighbors
	)		const

Get the neighbors for a set of indices of a point.

◆ getNLTolerance()

double PLMD::vesselbase::Vessel::getNLTolerance ( ) const

inlineprotectedinherited

Return the value of the neighbor list tolerance.

◆ getNorm()

double PLMD::vesselbase::AveragingVessel::getNorm ( ) const

inlineinherited

◆ getNumberOfBufferPoints()

unsigned PLMD::gridtools::GridVessel::getNumberOfBufferPoints ( ) const

inlinevirtual

Get the number of points needed in the buffer.

Reimplemented in PLMD::gridtools::HistogramOnGrid.

◆ getNumberOfComponents()

unsigned PLMD::gridtools::GridVessel::getNumberOfComponents ( ) const

inlinevirtual

Get the number of components in the vector stored on each grid point.

Reimplemented in PLMD::gridtools::AverageOnGrid.

◆ getNumberOfPoints()

unsigned PLMD::gridtools::GridVessel::getNumberOfPoints ( ) const

inline

Get the number of points in the grid.

◆ getNumberOfQuantities()

unsigned PLMD::gridtools::GridVessel::getNumberOfQuantities ( ) const

inline

Get the number of quantities we have stored at each grid point.

◆ getNumericalLabel()

int PLMD::vesselbase::Vessel::getNumericalLabel ( ) const

inlineprotectedinherited

Return the numerical label.

◆ getSizeOfBuffer()

unsigned PLMD::vesselbase::Vessel::getSizeOfBuffer ( ) const

inlineprotectedinherited

Return the size of the buffer.

◆ getSplineNeighbors()

void PLMD::gridtools::GridVessel::getSplineNeighbors	(	const unsigned &	mybox,
		unsigned &	nneighbors,
		std::vector< unsigned > &	mysneigh
	)		const

Get the points neighboring a particular spline point.

◆ getStride()

const std::vector< unsigned > & PLMD::gridtools::GridVessel::getStride ( ) const

inline

Get the stride (the distance between the grid points of an index)

◆ getTolerance()

double PLMD::vesselbase::Vessel::getTolerance ( ) const

inlineprotectedinherited

Return the value of the tolerance.

◆ getType()

std::string PLMD::gridtools::GridVessel::getType ( ) const

inline

Get the type of grid we are using.

◆ getValueAndDerivatives()

double PLMD::gridtools::GridVessel::getValueAndDerivatives	(	const std::vector< double > &	x,
		const unsigned &	ind,
		std::vector< double > &	der
	)		const

Get the value and derivatives at a particular location using spline interpolation.

◆ inactive()

bool PLMD::gridtools::GridVessel::inactive ( const unsigned & ip ) const

inline

Is this point active.

◆ isPeriodic()

bool PLMD::gridtools::GridVessel::isPeriodic ( const unsigned & i ) const

inline

Is the grid periodic in the ith direction.

◆ noAverage()

bool PLMD::vesselbase::AveragingVessel::noAverage ( ) const

inlineprotectedinherited

Are we averaging the data.

◆ noDerivatives()

bool PLMD::gridtools::GridVessel::noDerivatives ( ) const

inline

Does this have derivatives.

◆ parse()

template<class T >

void PLMD::vesselbase::Vessel::parse	(	const std::string &	key,
		T &	t
	)

protectedinherited

Parse something from the input.

◆ parseFlag()

void PLMD::vesselbase::Vessel::parseFlag	(	const std::string &	key,
		bool &	t
	)

protectedinherited

Parse one keyword as boolean flag.

◆ parseVector()

template<class T >

void PLMD::vesselbase::Vessel::parseVector	(	const std::string &	key,
		std::vector< T > &	t
	)

protectedinherited

Parse one keyword as std::vector.

◆ prepare()

virtual void PLMD::vesselbase::Vessel::prepare ( )

inlinevirtualinherited

Do something before the loop.

Reimplemented in PLMD::vesselbase::BridgeVessel, and PLMD::mapping::SpathVessel.

◆ registerKeywords()

void PLMD::gridtools::GridVessel::registerKeywords ( Keywords & keys )

static

keywords

◆ reset()

void PLMD::vesselbase::AveragingVessel::reset ( )

virtualinherited

Reset the grid so that it is cleared at start of next time it is calculated.

◆ resize()

void PLMD::gridtools::GridVessel::resize ( )

virtual

Set the size of the buffer equal to nper*npoints.

Implements PLMD::vesselbase::Vessel.

◆ resizeBuffer()

void PLMD::vesselbase::Vessel::resizeBuffer ( const unsigned & n )

inlineprotectedinherited

Set the size of the data buffer.

◆ setBounds()

void PLMD::gridtools::GridVessel::setBounds	(	const std::vector< std::string > &	smin,
		const std::vector< std::string > &	smax,
		const std::vector< unsigned > &	nbins,
		const std::vector< double > &	spacing
	)

virtual

Set the minimum and maximum of the grid.

Reimplemented in PLMD::gridtools::HistogramOnGrid.

◆ setBufferStart()

void PLMD::vesselbase::Vessel::setBufferStart ( unsigned & start )

inlinevirtualinherited

Set the start of the buffer.

Reimplemented in PLMD::vesselbase::BridgeVessel.

◆ setCubeUnits()

void PLMD::gridtools::GridVessel::setCubeUnits ( const double & units )

This ensures that Gaussian cube fies are in correct units.

◆ setDataElement()

void PLMD::vesselbase::AveragingVessel::setDataElement	(	const unsigned &	myelem,
		const double &	value
	)

inlineprotectedinherited

Set an element of the data array.

◆ setDataSize()

void PLMD::vesselbase::AveragingVessel::setDataSize ( const unsigned & size )

protectedinherited

Set the size of the data vector.

◆ setForce()

void PLMD::gridtools::GridVessel::setForce ( const std::vector< double > & inforces )

Apply the forces.

◆ setGridElement() [1/2]

void PLMD::gridtools::GridVessel::setGridElement	(	const unsigned &	ipoint,
		const unsigned &	jelement,
		const double &	value
	)

Operations on one of the elements of grid point i.

◆ setGridElement() [2/2]

void PLMD::gridtools::GridVessel::setGridElement	(	const std::vector< unsigned > &	indices,
		const unsigned &	jelement,
		const double &	value
	)

◆ setNoDerivatives()

void PLMD::gridtools::GridVessel::setNoDerivatives ( )

Remove the derivatives.

◆ setNorm()

void PLMD::vesselbase::AveragingVessel::setNorm ( const double & snorm )

inlineinherited

Functions for dealing with normalisation constant.

◆ setupFibonacciGrid()

void PLMD::gridtools::GridVessel::setupFibonacciGrid ( const unsigned & np )

Setup the grid if it is a fibonacci grid on the surface of a sphere.

◆ setValueAndDerivatives()

void PLMD::gridtools::GridVessel::setValueAndDerivatives	(	const unsigned &	ipoint,
		const unsigned &	jelement,
		const double &	value,
		const std::vector< double > &	der
	)

Set the values and derivatives of a particular element.

◆ transformDerivatives()

MultiValue & PLMD::vesselbase::Vessel::transformDerivatives	(	const unsigned &	current,
		MultiValue &	myvals,
		MultiValue &	bvals
	)

inlinevirtualinherited

This is replaced in bridges so we can transform the derivatives.

Reimplemented in PLMD::vesselbase::BridgeVessel.

◆ transformName()

std::string PLMD::vesselbase::Vessel::transformName ( const std::string & name )

staticinherited

Convert the name to the label of the component.

◆ wasForced()

bool PLMD::gridtools::GridVessel::wasForced ( ) const

Was a force added to the grid.

◆ wasreset()

bool PLMD::vesselbase::AveragingVessel::wasreset ( ) const

inherited

Was the grid cleared on the last step.

Friends And Related Function Documentation

◆ ActionWithInputGrid

friend class ActionWithInputGrid

friend

◆ DumpGrid

friend class DumpGrid

friend

Member Data Documentation

◆ active

std::vector<bool> PLMD::gridtools::GridVessel::active

protected

Which grid points are we actively accumulating.

◆ arg_names

std::vector<std::string> PLMD::gridtools::GridVessel::arg_names

protected

The names of the various columns in the grid file.

◆ bounds_set

bool PLMD::gridtools::GridVessel::bounds_set

private

Have the minimum and maximum for the grid been set.

◆ bufstart

unsigned PLMD::vesselbase::Vessel::bufstart

protectedinherited

The start of this Vessel's buffer in buffer in the underlying ActionWithVessel.

◆ cube_units

double PLMD::gridtools::GridVessel::cube_units

private

Units for Gaussian Cube file.

◆ currentGridPoint

unsigned PLMD::gridtools::GridVessel::currentGridPoint

private

The grid point that was requested last by getGridPointCoordinates.

◆ dimension

unsigned PLMD::gridtools::GridVessel::dimension

protected

The dimensionality of the grid.

◆ dx

std::vector<double> PLMD::gridtools::GridVessel::dx

protected

The spacing between grid points.

◆ fib_increment

double PLMD::gridtools::GridVessel::fib_increment

private

◆ fib_nlist

std::vector<std::vector<unsigned> > PLMD::gridtools::GridVessel::fib_nlist

private

◆ fib_offset

double PLMD::gridtools::GridVessel::fib_offset

private

Fib increment here is equal to 2*pi*(INVERSE GOLDEN RATIO)

◆ fib_shift

double PLMD::gridtools::GridVessel::fib_shift

private

◆ finalForces

std::vector<double> PLMD::gridtools::GridVessel::finalForces

private

The forces that will be output at the end of the calculation.

◆ forces

std::vector<double> PLMD::gridtools::GridVessel::forces

protected

Forces acting on grid elements.

◆ foundprint

bool PLMD::gridtools::GridVessel::foundprint

private

This flag is used to check if the user has created a valid input.

◆ golden

double PLMD::gridtools::GridVessel::golden

private

◆ gtype

enum { ... } PLMD::gridtools::GridVessel::gtype

The way that grid points are constructed.

◆ igolden

double PLMD::gridtools::GridVessel::igolden

private

◆ log_golden2

double PLMD::gridtools::GridVessel::log_golden2

private

◆ max

std::vector<double> PLMD::gridtools::GridVessel::max

private

◆ min

std::vector<double> PLMD::gridtools::GridVessel::min

private

The minimum and maximum of the grid stored as doubles.

◆ nbin

std::vector<unsigned> PLMD::gridtools::GridVessel::nbin

private

The number of bins in each grid direction.

◆ noderiv

bool PLMD::gridtools::GridVessel::noderiv

protected

Do we have derivatives.

◆ nper

unsigned PLMD::gridtools::GridVessel::nper

protected

The number of pieces of information we are storing for each point in the grid.

◆ npoints

unsigned PLMD::gridtools::GridVessel::npoints

private

The number of points in the grid.

◆ pbc

std::vector<bool> PLMD::gridtools::GridVessel::pbc

protected

Is this direction periodic.

◆ root5

double PLMD::gridtools::GridVessel::root5

private

Stuff for fibonacci grids.

◆ str_max

std::vector<std::string> PLMD::gridtools::GridVessel::str_max

protected

◆ str_min

std::vector<std::string> PLMD::gridtools::GridVessel::str_min

protected

The minimum and maximum in the grid stored as strings.

◆ stride

std::vector<unsigned> PLMD::gridtools::GridVessel::stride

private

The numerical distance between adjacent grid points.

◆ wasforced

bool PLMD::gridtools::GridVessel::wasforced

protected

Is forced.

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

gridtools/GridVessel.h
gridtools/GridVessel.cpp

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Private Types

Private Attributes

Friends

Member Enumeration Documentation

◆ anonymous enum

Constructor & Destructor Documentation

◆ GridVessel()

Member Function Documentation

◆ activateThesePoints()

◆ addDataElement()

◆ addToGridElement()

◆ applyForce()

◆ calculate()

◆ checkRead()

◆ clear()

◆ convertIndexToIndices()

◆ description()

◆ error()

◆ finish()

◆ getAction()

◆ getAllInput()

◆ getCellVolume()

◆ getComponentName()

◆ getCubeUnits()

◆ getDataElement()

◆ getDimension()

◆ getFibonacciCoordinates()

◆ getFibonacciCutoff()

◆ getFibonacciIndex()

◆ getFinalForces()

◆ getFlatGridCoordinates()

◆ getGridElement() [1/2]

◆ getGridElement() [2/2]

◆ getGridExtent()

◆ getGridPointCoordinates() [1/2]

◆ getGridPointCoordinates() [2/2]

◆ getGridSpacing()

◆ getIndex() [1/2]

◆ getIndex() [2/2]

◆ getIndices() [1/2]

◆ getIndices() [2/2]

◆ getInputString()

◆ getLabel()

◆ getMax()

◆ getMin()

◆ getName()

◆ getNbin()

◆ getNeighbors() [1/2]

◆ getNeighbors() [2/2]

◆ getNLTolerance()

◆ getNorm()

◆ getNumberOfBufferPoints()

◆ getNumberOfComponents()

◆ getNumberOfPoints()

◆ getNumberOfQuantities()

◆ getNumericalLabel()

◆ getSizeOfBuffer()

◆ getSplineNeighbors()

◆ getStride()

◆ getTolerance()

◆ getType()

◆ getValueAndDerivatives()

◆ inactive()

◆ isPeriodic()

◆ noAverage()

◆ noDerivatives()

◆ parse()

◆ parseFlag()

◆ parseVector()

◆ prepare()

◆ registerKeywords()

◆ reset()

◆ resize()

◆ resizeBuffer()

◆ setBounds()

◆ setBufferStart()