org.wallerlab.yoink.api.model.molecular

Interface Atom

All Known Implementing Classes:

SimpleAtom

public interface Atom

this interface is for domain model atom

Method Summary

Modifier and Type	Method and Description
Coord	getCoordinate() get the coordinate of this atom
Element	getElementType() get the element of this atom
int	getIndex() get the index of this atom in molecular system
RadialGrid	getRadialGrid() get the radial grid
double	getX3() get the x coordinate of this atom
double	getY3() get the y coordinate of this atom
double	getZ3() get the z coordinate of this atom
void	setRadialGrid(RadialGrid radial_grid) set the radial grid

Method Detail

getElementType

Element getElementType()

get the element of this atom

Returns:

element of this atom, - Element

getIndex

int getIndex()

get the index of this atom in molecular system

Returns:

atomic index in molecular system -Integer

getRadialGrid

RadialGrid getRadialGrid()

get the radial grid

Returns:

radial grids for density -RadialGrid

setRadialGrid

void setRadialGrid(RadialGrid radial_grid)

set the radial grid

Parameters:

radial_grid - the grid to be used

getCoordinate

Coord getCoordinate()

get the coordinate of this atom

Returns:

Coord

getX3

double getX3()

get the x coordinate of this atom

Returns:

Double

getY3

double getY3()

get the y coordinate of this atom

Returns:

Double

getZ3

double getZ3()

get the z coordinate of this atom

Returns:

Double