Extract Symmetry Operations

Parses the symmetry operation definitions from the CIF content.

Usage

extract_symmetry_operations(cif_content)

Arguments

cif_content

A data.table containing the lines of a CIF file.

Value

A data.table with symmetry operations. Returns NULL if not found.

See also

Other extractors: extract_atomic_coordinates(), extract_chemical_formula(), extract_database_code(), extract_space_group_name(), extract_space_group_number(), extract_structure_type(), extract_unit_cell_metrics()

Examples

cif_path <- system.file("extdata", "1590946.cif", package = "crystract")
if (file.exists(cif_path)) {
  cif_content <- read_cif_files(cif_path)[[1]]
  extract_symmetry_operations(cif_content)
}
#>         x      y      z
#>    <char> <char> <char>
#> 1:  x+1/2      y -z+1/2
#> 2:      x -y+1/2      z
#> 3: -x+1/2  y+1/2  z+1/2
#> 4:     -x     -y     -z
#> 5: -x+1/2     -y  z+1/2
#> 6:     -x  y+1/2     -z
#> 7:  x+1/2 -y+1/2 -z+1/2
#> 8:      x      y      z