Dictionaries
All parameter names used in EasyDiffraction are divided into several dictionaries given below. Each keyword in the dictionaries has one badge showing the corresponding type of dictionary, and can have one or more badges showing the type of experiment to which the keyword belongs.
Crystallographic information file
EasyDiffraction input and output files use the simple, human-readable STAR/CIF data format, following the specifications of International Union of Crystallography (IUCr), wherever possible.
Model dictionary
This dictionary provides data names for describing model parameters.
pd-neut-cwl pd-neut-tof sc-neut-cwl pd-xray
- _space_group coreCIF
- _cell coreCIF
- _atom_site coreCIF
- _atom_site.label coreCIF
- _atom_site.type_symbol coreCIF
- _atom_site.fract_x coreCIF
- _atom_site.fract_y coreCIF
- _atom_site.fract_z coreCIF
- _atom_site.occupancy coreCIF
- _atom_site.ADP_type coreCIF
- _atom_site.B_iso_or_equiv coreCIF
- _atom_site.site_symmetry_multiplicity coreCIF
- _atom_site.Wyckoff_symbol coreCIF
Experiment and instrument dictionary
This dictionary provides data names for describing experimental and instrumental parameters.
pd-neut-cwl pd-neut-tof sc-neut-cwl pd-xray
pd-neut-cwl sc-neut-cwl pd-xray
- _pd_calib pdCIF
- _pd_instr pdCIF
- _pd_instr.resolution_u customCIF
- _pd_instr.resolution_v customCIF
- _pd_instr.resolution_w customCIF
- _pd_instr.resolution_x customCIF
- _pd_instr.resolution_y customCIF
- _pd_instr.reflex_asymmetry_p1 customCIF
- _pd_instr.reflex_asymmetry_p2 customCIF
- _pd_instr.reflex_asymmetry_p3 customCIF
- _pd_instr.reflex_asymmetry_p4 customCIF
- _pd_meas pdCIF