| Attributes |
|
cell
|
Unit-cell parameters |
|
spacegroup
|
Space-group information |
|
merged
|
Identifier for merged/unmerged data |
|
acentrics
|
Access acentric reflections in DataSet
|
|
centrics
|
Access centric reflections in DataSet
|
| |
|
| Methods |
| (i) Input/Output |
|
from_gemmi()
|
Create DataSet object from gemmi.Mtz
|
|
to_gemmi()
|
Create gemmi.Mtz object from DataSet
|
|
write_mtz()
|
Write DataSet to an MTZ file |
| |
|
| (ii) Symmetry |
|
apply_symop()
|
Apply symmetry operation to reflections in DataSet
|
|
expand_anomalous()
|
Expand data by applying Friedel operator (\overline{h},\overline{k},\overline{l}) |
|
expand_to_p1()
|
Generate all symmetrically equivalent reflections |
|
hkl_to_asu()
|
Map reflections to reciprocal-space asymmetric unit |
|
hkl_to_observed()
|
Map reflections to observed Miller indices |
| |
|
| (iii) Annotation |
|
|
compute_dHKL()
|
Compute the real-space resolution of each reflection |
|
compute_multiplicity()
|
Compute the multiplicity of each reflection |
|
label_absences()
|
Label systematically absent reflections |
|
label_centrics()
|
Label centric reflections |
| |
|
| (iv) Reshaping |
|
stack_anomalous()
|
Convert anomalous data from two- to one-column format |
|
to_reciprocalgrid()
|
Convert reflection data to 3D array populated at Miller indices |
|
unstack_anomalous()
|
Convert anomalous data from one- to two-column format |
| |
|
| (v) Utilities |
|
assign_resolution_bins()
|
Assign reflections in DataSet to resolution bins |
|
canonicalize_phases()
|
Canonicalize all phase data to fall between [−180, 180) degrees |
|
infer_mtz_dtypes()
|
Infer MTZ dtypes from column names and underlying data |
