
Human-readable symmetry operator into matrix and vector
op_xyz_to_matrix.Rd
Returns a 3×3 matrix and 3×1 vector corresponding to either a symmetry operator or a centering operator in human-readable, string form.
Arguments
- op_xyz
A symmetry or centering operation in the form of a human-readable string, e.g. -x+1/2,-y,z+1/2'.
Details
A string describing a symmetry or a centering operation has a format similar to, for instance, '-x+1/2,-y,z+1/2'. Such a string corresponds to the symmetry operation represented mathematically by the following matrix and vector: (−1000−10001),(1/201/2) Where symmetry operations in human-readable form are useful for the subjective reasoning in crystallography, their mathematical counterpart is needed for all practical calculations.
Examples
# Reflection and translation
sop <- '-x,y+1/2,z'
mat_ops <- op_xyz_to_matrix(sop)
print(mat_ops)
#> $R
#> [,1] [,2] [,3]
#> [1,] -1 0 0
#> [2,] 0 1 0
#> [3,] 0 0 1
#>
#> $T
#> [,1]
#> [1,] 0.0
#> [2,] 0.5
#> [3,] 0.0
#>