codtools.cifcellcontents¶
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.
ParameterData
(optional)Contains the command line parameters, specified in key-value fashion. For more information refer to inputs for codtools.ciffilter plugin.
Outputs¶
ParameterData
Contains formulae in (CIF datablock name,`formula`) pairs. For example:
print ParameterData.get_subclass_from_pk(1).get_dict()
would print:
{u'formulae': { u'4000001': u'C24 H17 F5 Fe', u'4000002': u'C24 H17 F5 Fe', u'4000003': u'C24 H17 F5 Fe', u'4000004': u'C22 H8 F10 Fe' }})
Note
data_
is not prepended to the CIF datablock name – the CIF file, used for the example above, contains CIF datablocksdata_4000001
,data_4000002
,data_4000003
anddata_4000004
.
ParameterData
Contains lines of output messages and/or errors. For more information refer to outputs for codtools.ciffilter plugin.
Errors¶
Run-time errors are returned line-by-line in the
ParameterData
object.