UnitCell
Chemfiles.UnitCell
— TypeA 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
.
Chemfiles.CellShape
— TypeThe possible shape for an unit cell are:
Chemfiles.Orthorhombic
for unit cells with the three angles are 90°.Chemfiles.Triclinic
for unit cells where the three angles may not be 90°.Chemfiles.Infinite
for unit cells without boundaries.
Chemfiles.UnitCell
— MethodUnitCell(a::Number, b::Number, c::Number, α::Number, β::Number, γ::Number)
Create an UnitCell
from the three lenghts and three angles.
Chemfiles.UnitCell
— MethodUnitCell(frame::Frame)
Get a copy of the UnitCell
of a frame
.
Chemfiles.UnitCell
— MethodUnitCell(a::Number, b::Number, c::Number)
Create an UnitCell
from the three lenghts, with all the angles equal to 90°.
Base.deepcopy
— Methoddeepcopy(cell::UnitCell)
Make a deep copy of a cell
.
Chemfiles.angles
— Methodangles(cell::UnitCell)
Get the three cell
angles (alpha, beta, and gamma) in degrees.
Chemfiles.lengths
— Methodlengths(cell::UnitCell)
Get the three cell
lengths (a, b, and c) in angstroms.
Chemfiles.matrix
— Methodmatrix(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 |
Chemfiles.set_angles!
— Methodset_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.
Chemfiles.set_lengths!
— Methodset_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.
Chemfiles.set_shape!
— Methodset_shape!(cell::UnitCell, shape::CellShape)
Set the cell
shape to the given shape
.
Chemfiles.shape
— Methodshape(cell::UnitCell)
Get the cell
shape, as a CellShape
value.
Chemfiles.volume
— Methodvolume(cell::UnitCell)
Get the unit cell
volume.
Chemfiles.wrap!
— Methodwrap!(cell::UnitCell, vector::Vector{Float64})
Wrap a vector
in the unit cell
.