codtools.cif_cell_contents

Description

This plugin is used for chemical formula calculations from the CIF files, as being done by cif_cell_contents code from the cod-tools package.

Supported codes

• cif_cell_contents

Inputs

• CifData

  A CIF file.

• Dict (optional)

  Contains the command line parameters, specified in key-value fashion. For more information refer to inputs for codtools.cif_base plugin.

Outputs

• Dict

  Contains formulae in (CIF datablock name,`formula`) pairs. For example:

  print load_node(1, parent_class=Dict).get_dict()
  

  would print:

  {'formulae': {
      '4000001': 'C24 H17 F5 Fe',
      '4000002': 'C24 H17 F5 Fe',
      '4000003': 'C24 H17 F5 Fe',
      '4000004': 'C22 H8 F10 Fe'
                }})
  

  Note

  data_ is not prepended to the CIF datablock name – the CIF file, used for the example above, contains CIF datablocks data_4000001, data_4000002, data_4000003 and data_4000004.

• Dict

  Contains lines of output messages and/or errors. For more information refer to outputs for codtools.cif_base plugin.

Errors

Run-time errors are returned line-by-line in the Dict object.