UnitCell

A UnitCell describes the bounding box of a system. It is represented by a 3x3 matrix containing the base vectors a, b and c.

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.

UnitCell(lengths::Array{Float64,1}) -> UnitCell
UnitCell(lengths::Array{Float64,1}, angles::Array{Float64,1}) -> UnitCell

Create an UnitCell from the given lengths and angles.

UnitCell(matrix::Array{Float64,2}) -> UnitCell

Create an UnitCell from the given 3x3 cell matrix.

UnitCell(frame::Frame) -> UnitCell

Get a copy of the UnitCell of a frame.

deepcopy(cell::UnitCell) -> UnitCell

Make a deep copy of a cell.

angles(cell::UnitCell) -> Array{Float64,1}

Get the three cell angles in degrees.

lengths(cell::UnitCell) -> Array{Float64,1}

Get the three cell lengths in angstroms.

matrix(cell::UnitCell) -> Array{Float64,2}

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 |

set_angles!(cell::UnitCell, angles::Array{Float64,1})

Set the cell angles to the given values. The angles should be in degrees.

set_lengths!(cell::UnitCell, lengths::Array{Float64,1})

Set the cell lengths to the given values. The lengths should be in angstroms.

set_shape!(cell::UnitCell, shape::CellShape)

Set the cell shape to the given shape.

shape(cell::UnitCell) -> CellShape

Get the cell shape, as a CellShape value.

volume(cell::UnitCell) -> Float64

Get the unit cell volume.

wrap!(cell::UnitCell, vector::Array{Float64,1}) -> Array{Float64,1}

Wrap a vector in the unit cell.