votca::xtp::Regular_Grid Class Reference

#include <regular_grid.h>

Collaboration diagram for votca::xtp::Regular_Grid:

Public Member Functions
void	GridSetup (const Eigen::Array< Index, 3, 1 > &steps, const Eigen::Array3d &padding, const QMMolecule &atoms, const AOBasis &basis)
void	GridSetup (const Eigen::Array3d &stepsize, const Eigen::Array3d &padding, const QMMolecule &atoms, const AOBasis &basis)
Index	getGridSize () const
Index	getBoxesSize () const
const GridBox &	operator[] (Index index) const
GridBox &	operator[] (Index index)
std::vector< GridBox >::iterator	begin ()
std::vector< GridBox >::iterator	end ()
std::vector< GridBox >::const_iterator	begin () const
std::vector< GridBox >::const_iterator	end () const
Eigen::Array3d	getStepSizes () const
Eigen::Vector3d	getStartingPoint () const
Eigen::Array< Index, 3, 1 >	getSteps () const

Private Attributes
Index	totalgridsize_
std::vector< GridBox >	grid_boxes_
Eigen::Array3d	stepsizes_ = Eigen::Array3d::Zero()
Eigen::Vector3d	startingpoint_ = Eigen::Vector3d::Zero()
Eigen::Array< Index, 3, 1 >	steps_ = Eigen::Array<Index, 3, 1>::Zero()

Detailed Description

Definition at line 32 of file regular_grid.h.

Member Function Documentation

begin() [1/2]

std::vector< GridBox >::iterator votca::xtp::Regular_Grid::begin ( )

inline

Definition at line 47 of file regular_grid.h.

begin() [2/2]

std::vector< GridBox >::const_iterator votca::xtp::Regular_Grid::begin ( ) const

inline

Definition at line 50 of file regular_grid.h.

end() [1/2]

std::vector< GridBox >::iterator votca::xtp::Regular_Grid::end ( )

inline

Definition at line 48 of file regular_grid.h.

end() [2/2]

std::vector< GridBox >::const_iterator votca::xtp::Regular_Grid::end ( ) const

inline

Definition at line 53 of file regular_grid.h.

getBoxesSize()

Index votca::xtp::Regular_Grid::getBoxesSize ( ) const

inline

Definition at line 42 of file regular_grid.h.

getGridSize()

Index votca::xtp::Regular_Grid::getGridSize ( ) const

inline

Definition at line 41 of file regular_grid.h.

getStartingPoint()

Eigen::Vector3d votca::xtp::Regular_Grid::getStartingPoint ( ) const

inline

Definition at line 57 of file regular_grid.h.

getSteps()

Eigen::Array< Index, 3, 1 > votca::xtp::Regular_Grid::getSteps ( ) const

inline

Definition at line 59 of file regular_grid.h.

getStepSizes()

Eigen::Array3d votca::xtp::Regular_Grid::getStepSizes ( ) const

inline

Definition at line 55 of file regular_grid.h.

GridSetup() [1/2]

void votca::xtp::Regular_Grid::GridSetup	(	const Eigen::Array3d &	stepsize,
		const Eigen::Array3d &	padding,
		const QMMolecule &	atoms,
		const AOBasis &	basis
	)

Definition at line 29 of file regular_grid.cc.

GridSetup() [2/2]

void votca::xtp::Regular_Grid::GridSetup	(	const Eigen::Array< Index, 3, 1 > &	steps,
		const Eigen::Array3d &	padding,
		const QMMolecule &	atoms,
		const AOBasis &	basis
	)

Definition at line 46 of file regular_grid.cc.

operator[]() [1/2]

GridBox & votca::xtp::Regular_Grid::operator[] ( Index  index )

inline

Definition at line 45 of file regular_grid.h.

operator[]() [2/2]

const GridBox & votca::xtp::Regular_Grid::operator[] ( Index  index ) const

inline

Definition at line 44 of file regular_grid.h.

Member Data Documentation

grid_boxes_

std::vector<GridBox> votca::xtp::Regular_Grid::grid_boxes_

private

Definition at line 63 of file regular_grid.h.

startingpoint_

Eigen::Vector3d votca::xtp::Regular_Grid::startingpoint_ = Eigen::Vector3d::Zero()

private

Definition at line 66 of file regular_grid.h.

steps_

Eigen::Array<Index, 3, 1> votca::xtp::Regular_Grid::steps_ = Eigen::Array<Index, 3, 1>::Zero()

private

Definition at line 67 of file regular_grid.h.

stepsizes_

Eigen::Array3d votca::xtp::Regular_Grid::stepsizes_ = Eigen::Array3d::Zero()

private

Definition at line 65 of file regular_grid.h.

totalgridsize_

Index votca::xtp::Regular_Grid::totalgridsize_

private

Definition at line 62 of file regular_grid.h.

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

• xtp/include/votca/xtp/regular_grid.h
• xtp/src/libxtp/grids/regular_grid.cc