#include <CubicGrid.hpp>

Collaboration diagram for GQCP::CubicGrid:

Public Member Functions
	CubicGrid (const Vector< double, 3 > &origin, const std::array< size_t, 3 > &numbers_of_steps, const std::array< double, 3 > &step_sizes)

template<typename OutputType >
Field< OutputType >	evaluate (const Function< OutputType, Vector< double, 3 > > &function) const

template<typename T >
T	integrate (const Field< T > &field) const

void	forEach (const std::function< void(const size_t, const size_t, const size_t)> &callback) const

void	forEach (const std::function< void(const Vector< double, 3 > &)> &callback) const

size_t	numberOfPoints () const

const Vector< double, 3 > &	origin () const

Vector< double, 3 >	position (const size_t i, const size_t j, const size_t k) const

std::vector< Vector< double, 3 > >	points () const

size_t	numbersOfSteps (const size_t axis) const

const std::array< size_t, 3 > &	numbersOfSteps () const

double	stepSize (const size_t axis) const

const std::array< double, 3 > &	stepSizes () const

double	totalVolume () const

void	writeToCubeFile (const Field< double > &scalar_field, const std::string &filename, const Molecule &molecule) const

double	voxelVolume () const

Static Public Member Functions
static CubicGrid	Centered (const Vector< double, 3 > &point, const size_t number_of_steps, const double step_size)

static CubicGrid	ReadCubeFile (const std::string &filename)

static CubicGrid	ReadRegularGridFile (const std::string &filename)

Detailed Description

A grid type whose points are on a regular cubic lattice.

Constructor & Destructor Documentation

◆ CubicGrid()

GQCP::CubicGrid::CubicGrid	(	const Vector< double, 3 > &	origin,
		const std::array< size_t, 3 > &	numbers_of_steps,
		const std::array< double, 3 > &	step_sizes
	)

Parameters

origin	the origin of the grid
numbers_of_steps	the number of steps in the x, y, z-directions
step_sizes	the step sizes in the x, y, z-directions

Member Function Documentation

◆ Centered()

CubicGrid GQCP::CubicGrid::Centered	(	const Vector< double, 3 > &	point,
		const size_t	number_of_steps,
		const double	step_size
	)

static

Create a cubic ground that is centered around the given point. Equal numbers of steps and step sizes are taken in the x-, y- and z-directions.

Parameters

point	the point around which the grid should be centered
number_of_steps	the number of steps that should be taken in the x-, y- and z-directions
step_size	the size of the steps that should be taken in the x-, y- and z-directions

◆ evaluate()

template<typename OutputType >

Field< OutputType > GQCP::CubicGrid::evaluate ( const Function< OutputType, Vector< double, 3 > > & function ) const

inline

Evaluate a function on every point of this grid.

Parameters

function The function whose values should be evaluated.

Returns: A field with the calculated evaluations.

◆ forEach() [1/2]

void GQCP::CubicGrid::forEach ( const std::function< void(const size_t, const size_t, const size_t)> & callback ) const

Loop over the points of this grid by index number.

Parameters

callback the function you would like to apply to each incoming (i,j,k)-tuple of numbers of steps taken in the x,y,z-direction.

◆ forEach() [2/2]

void GQCP::CubicGrid::forEach ( const std::function< void(const Vector< double, 3 > &)> & callback ) const

Loop over the points of this grid by position (relative to the origin of this grid).

Parameters

callback the function you would like to apply to each incoming position vector

◆ integrate()

template<typename T >

T GQCP::CubicGrid::integrate ( const Field< T > & field ) const

inline

Integrate a Field over this grid.

Parameters

field the field that should be integrated, i.e. provided as the integrand

Returns: the value of the integral

◆ numberOfPoints()

size_t GQCP::CubicGrid::numberOfPoints ( ) const

Returns: the number of points that are in this grid

◆ numbersOfSteps() [1/2]

const std::array< size_t, 3 > & GQCP::CubicGrid::numbersOfSteps ( ) const

inline

Returns: the number of steps in the x, y, z-directions

◆ numbersOfSteps() [2/2]

size_t GQCP::CubicGrid::numbersOfSteps ( const size_t axis ) const

inline

Parameters

axis	0, 1, 2 representing the x-, y-, or z-axis

Returns: the number of steps that can be taken in the direction of the specified axis

◆ origin()

const Vector< double, 3 > & GQCP::CubicGrid::origin ( ) const

inline

Returns: the origin of this grid

◆ points()

std::vector< Vector< double, 3 > > GQCP::CubicGrid::points ( ) const

Returns: a vector of the points that are described by this grid

◆ position()

Vector< double, 3 > GQCP::CubicGrid::position	(	const size_t	i,
		const size_t	j,
		const size_t	k
	)		const

Parameters

i	the number of steps taken in the x-direction
j	the number of steps taken in the y-direction
k	the number of steps taken in the z-direction

Returns: the position vector associated to the given indices

◆ ReadCubeFile()

CubicGrid GQCP::CubicGrid::ReadCubeFile ( const std::string & filename )

static

Parse a GAUSSIAN Cube file (http://paulbourke.net/dataformats/cube/). The values for the contained scalar field are ignored.

Parameters

filename the name of the cubefile

Note: The Cube file is assumed to have grid axes oriented along the x-, y-, and z-axes.

◆ ReadRegularGridFile()

CubicGrid GQCP::CubicGrid::ReadRegularGridFile ( const std::string & filename )

static

Parse an .rgrid-file and create the CubicGrid that is contained in it. The values for the scalar field or vector field are ignored.

Parameters

filename the name of the .igrid-file

Note

A regular grid (.rgrid) file is a headerless file and contains the following data:

Each row relates to one grid point, where the fastest changing values are z > y > x.
Column specification:
- Column 1: The index from 1 to the number of grid points
- Columns 2-4: The position of the grid point: x, y, and z
- Optional: Column 5 or columns 5-7: 1 value for a scalar field, 3 values for a vector field

◆ stepSize()

double GQCP::CubicGrid::stepSize ( const size_t axis ) const

inline

Parameters

axis	0, 1, 2 representing the x-, y-, or z-axis

Returns: the step size that is taken in the direction of the specified axis

◆ stepSizes()

const std::array< double, 3 > & GQCP::CubicGrid::stepSizes ( ) const

inline

Returns: the step sizes in the x, y, z-directions

◆ totalVolume()

double GQCP::CubicGrid::totalVolume ( ) const

inline

Returns: the total volume that is contained in this grid

◆ voxelVolume()

double GQCP::CubicGrid::voxelVolume ( ) const

Returns: the volume of one voxel in this grid

◆ writeToCubeFile()

void GQCP::CubicGrid::writeToCubeFile	(	const Field< double > &	scalar_field,
		const std::string &	filename,
		const Molecule &	molecule
	)		const

Write a field's values to a GAUSSIAN Cube file (http://paulbourke.net/dataformats/cube/).

Parameters

scalar_field	the scalar field that should be written to the cubefile
filename	the name of the cubefile that has to be generated
molecule	the molecule that should be placed in the cubefile

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

/__w/GQCP/GQCP/gqcp/include/Mathematical/Grid/CubicGrid.hpp
/__w/GQCP/GQCP/gqcp/src/Mathematical/Grid/CubicGrid.cpp

Public Member Functions

Static Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ CubicGrid()

Member Function Documentation

◆ Centered()

◆ evaluate()

◆ forEach() [1/2]

◆ forEach() [2/2]

◆ integrate()

◆ numberOfPoints()

◆ numbersOfSteps() [1/2]

◆ numbersOfSteps() [2/2]

◆ origin()

◆ points()

◆ position()

◆ ReadCubeFile()

◆ ReadRegularGridFile()

◆ stepSize()

◆ stepSizes()

◆ totalVolume()

◆ voxelVolume()

◆ writeToCubeFile()