votca::xtp::Grid Class Reference

#include <grid.h>

Collaboration diagram for votca::xtp::Grid:

Public Member Functions
const std::vector< Eigen::Vector3d > &	getGridPositions () const
Eigen::VectorXd &	getGridValues ()
const Eigen::VectorXd &	getGridValues () const
Index	size ()
void	printGridtoxyzfile (std::string filename)
void	setupCHELPGGrid (const QMMolecule &Atomlist)

Private Member Functions
void	setupgrid (const QMMolecule &Atomlist)

Private Attributes
std::vector< Eigen::Vector3d >	gridpoints_
Eigen::VectorXd	gridvalues_
double	cutoff_
double	gridspacing_
double	padding_

Detailed Description

Definition at line 42 of file grid.h.

Member Function Documentation

getGridPositions()

const std::vector< Eigen::Vector3d > & votca::xtp::Grid::getGridPositions ( ) const

inline

Definition at line 44 of file grid.h.

getGridValues() [1/2]

Eigen::VectorXd & votca::xtp::Grid::getGridValues ( )

inline

Definition at line 48 of file grid.h.

getGridValues() [2/2]

const Eigen::VectorXd & votca::xtp::Grid::getGridValues ( ) const

inline

Definition at line 49 of file grid.h.

printGridtoxyzfile()

void votca::xtp::Grid::printGridtoxyzfile

(

std::string

filename

)

Definition at line 33 of file grid.cc.

setupCHELPGGrid()

void votca::xtp::Grid::setupCHELPGGrid ( const QMMolecule & Atomlist )

inline

Definition at line 54 of file grid.h.

setupgrid()

void votca::xtp::Grid::setupgrid ( const QMMolecule & Atomlist )

private

Definition at line 48 of file grid.cc.

size()

Index votca::xtp::Grid::size ( )

inline

Definition at line 50 of file grid.h.

Member Data Documentation

cutoff_

double votca::xtp::Grid::cutoff_

private

Definition at line 70 of file grid.h.

gridpoints_

std::vector<Eigen::Vector3d> votca::xtp::Grid::gridpoints_

private

Definition at line 67 of file grid.h.

gridspacing_

double votca::xtp::Grid::gridspacing_

private

Definition at line 71 of file grid.h.

gridvalues_

Eigen::VectorXd votca::xtp::Grid::gridvalues_

private

Definition at line 68 of file grid.h.

padding_

double votca::xtp::Grid::padding_

private

Definition at line 72 of file grid.h.

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

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