UnitCell
type¶UnitCell
¶UnitCell
describes the bounding box of a system. It is represented by
three base vectors of lengths a
, b
and c
; and the angles
between these vectors are alpha
, beta
and gamma
.UnitCell
(a::Number, b::Number, c::Number)¶UnitCell
from the three lenghts, with all the angles equal to 90°.UnitCell
(a::Number, b::Number, c::Number, α::Number, β::Number, γ::Number)¶UnitCell
from the three lenghts and three angles.UnitCell
(frame::Frame)¶UnitCell
of a frame
.deepcopy
(cell::UnitCell)¶cell
.volume
(cell::UnitCell)¶cell
volume.lengths
(cell::UnitCell)¶cell
lengths (a, b and c) in angstroms.set_lengths!
(cell::UnitCell, a::Real, b::Real, c::Real)¶Set the cell
lengths to a
, b
and c
.
a
, b
and c
should be in angstroms.
angles
(cell::UnitCell)¶cell
angles (alpha, beta and gamma) in degrees.set_angles!
(cell::UnitCell, α::Real, β::Real, γ::Real)¶Set the cell angles to α
, β
and γ
.
α
, β
and γ
should be in degrees.
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 |
shape
(cell::UnitCell)¶cell
shape, as a CellShape
value.set_shape!
(cell::UnitCell, shape::CellShape)¶cell
shape to the given shape
.wrap!
(cell::UnitCell, vector::Vector{Float64})¶