UnitCell

Chemfiles.UnitCellType

A 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.

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Chemfiles.CellShapeType

The 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.
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Chemfiles.UnitCellMethod
UnitCell(a::Number, b::Number, c::Number, α::Number, β::Number, γ::Number)

Create an UnitCell from the three lenghts and three angles.

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Chemfiles.UnitCellMethod
UnitCell(a::Number, b::Number, c::Number)

Create an UnitCell from the three lenghts, with all the angles equal to 90°.

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Chemfiles.anglesMethod
angles(cell::UnitCell)

Get the three cell angles (alpha, beta, and gamma) in degrees.

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Chemfiles.matrixMethod
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 |
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Chemfiles.set_angles!Method
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.

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Chemfiles.set_lengths!Method
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.

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Chemfiles.wrap!Method
wrap!(cell::UnitCell, vector::Vector{Float64})

Wrap a vector in the unit cell.

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