Unit cell from a 'cryst_symm' object

Method to create an object of class "unit_cell" starting from an object of class 'cryst_symm'.

Usage

# S3 method for cryst_symm
create_unit_cell(a, ...)

Arguments

a

An object of class 'cryst_symm'.

...

Additional arguments passed to the create_unit_cell.

Value

An object of class "unit_cell". It is a named list of length 6 whose last three slots are of class 'angle'. Default cell parameters are a=10, b=20, c=15, alpha=70, beta=80, gamma=100. When constrains due to symmetry are required, b and c might be equaled to a, alpha, beta and gamma might be set to 90, gamma might be set to 120 and the three angles might be set equal to each other.

Details

The symmetry of a space group imposes constrains on the parameters of unit cells. For example, the cubic group P 2 3 means that all cell sides have to be equal and all angles have to be equal to 90 degrees. This function suggests the appropriate unit cell compatible with the given space group.

Examples

# Symmetry "C 1 2/c 1"
csym <- cryst_symm("C 1 2/c 1")

# Unit_cell
uc <- create_unit_cell(csym)
print(uc)
#> This is an object of class 'unit_cell'
#> Its sides are:
#>       10.000 ,     20.000 ,     15.000    angstroms.
#> Its angles are:
#>       90.000 ,     80.000 ,     90.000    degrees.