Extract Unit Cell Metrics

Parses the unit cell parameters (lengths a, b, c and angles alpha, beta, gamma) and their associated standard uncertainties from CIF content.

Usage

extract_unit_cell_metrics(cif_content)

Arguments

cif_content

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

Value

A one-row data.table with columns for each cell parameter and its error.

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_symmetry_operations()

Examples

cif_path <- system.file("extdata", "1590946.cif", package = "crystract")
if (file.exists(cif_path)) {
  cif_content <- read_cif_files(cif_path)[[1]]
  extract_unit_cell_metrics(cif_content)
}
#>    _cell_length_a _cell_length_b _cell_length_c _cell_angle_alpha
#>             <num>          <num>          <num>             <num>
#> 1:           8.11           5.15           9.54                90
#>    _cell_angle_beta _cell_angle_gamma _cell_length_a_error _cell_length_b_error
#>               <num>             <num>                <num>                <num>
#> 1:               90                90                   NA                   NA
#>    _cell_length_c_error _cell_angle_alpha_error _cell_angle_beta_error
#>                   <num>                   <num>                  <num>
#> 1:                   NA                      NA                     NA
#>    _cell_angle_gamma_error
#>                      <num>
#> 1:                      NA