UnitCell
type¶
- type
UnitCell
¶ - A
UnitCell
describes the bounding box of a system. It is represented by three base vectors of lengthsa
,b
andc
; and the angles between these vectors arealpha
,beta
andgamma
.
- function
UnitCell
(a::Number, b::Number, c::Number)¶ - Create an
UnitCell
from the three lenghts, with all the angles equal to 90°.
- function
UnitCell
(a::Number, b::Number, c::Number, α::Number, β::Number, γ::Number)¶ - Create an
UnitCell
from the three lenghts and three angles.
- function
UnitCell
(frame::Frame)¶ - Get a copy of the
UnitCell
of aframe
.
- function
deepcopy
(cell::UnitCell)¶ - Make a deep copy of a
cell
.
- function
volume
(cell::UnitCell)¶ - Get the unit
cell
volume.
- function
lengths
(cell::UnitCell)¶ - Get the three
cell
lengths (a, b and c) in angstroms.
- function
set_lengths!
(cell::UnitCell, a::Real, b::Real, c::Real)¶ Set the
cell
lengths toa
,b
andc
.a
,b
andc
should be in angstroms.
- function
angles
(cell::UnitCell)¶ - Get the three
cell
angles (alpha, beta and gamma) in degrees.
- function
set_angles!
(cell::UnitCell, α::Real, β::Real, γ::Real)¶ Set the cell angles to
α
,β
andγ
.α
,β
andγ
should be in degrees.
- function
matrix
(cell::UnitCell)¶ Get the
cell
matricial representation, i.e. the representation of the three base vectors as:| a_x b_x c_x | | 0 b_y c_y | | 0 0 c_z |
- function
shape
(cell::UnitCell)¶ - Get the
cell
shape, as aCellShape
value.
- function
set_shape!
(cell::UnitCell, shape::CellShape)¶ - Set the
cell
shape to the givenshape
.
- function
wrap!
(cell::UnitCell, vector::Vector{Float64})¶ - Wrap a vector in the unit cell.