Comments (5)
I think that's reasonable. That latter case can still be implemented easily in gemmi for first thresholding at the given dmin
prior to the to_gemmi()
call.
Just to summarize the proposed API change, there will be two mutually exclusive sets of options:
DataSet.to_reciprocalgrid(grid_size=(int, int, int))
DataSet.to_reciprocalgrid(sample_rate=float)
orDataSet.to_reciprocalgrid(dmin=float)
orDataSet.to_reciprocalgrid(sample_rate=float, dmin=float)
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As it happens, I had just written this little helper function as a workaround:
def spacing_to_gridsize(spacing, cell):
"""
Compute the optimal gridsize based on unit cell size and desired spacing
spacing : float
Desired (approximate) grid spacing in Angstroms
cell : gemmi.UnitCell
Or anything similar with attributes a, b, and c
NOTE: does not support different spacing in each direction, but in theory could
"""
gridsize = []
for dim in [cell.a, cell.b, cell.c]:
gridsize.append(int(dim // spacing))
return gridsize
from reciprocalspaceship.
I think the most reliable implementations would use gemmi
for this:
resolution cutoff:
In [1]: ds.cell.get_hkl_limits(0.95) # Grid size should be this *2 to handle negative values
Out[1]: [28, 33, 36]
sampling rate:
In [2]: ds.to_gemmi().get_size_for_hkl(sample_rate=3)
Out[2]: [80, 96, 108]
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Just a note. sample_rate
and resolution_cutoff
/ dmin
both influence grid size but are not mutually exclusive concepts. I think we should support both simultaneously so that
ds.to_reciprocalgrid("F", sample_rate=3., dmin=5.)
produces a 3x oversampled grid from the reflections out to 5A.
Does that make sense? Am I talking crazy?
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i think we can default sample_rate
to 3.
and dmin
to the resolution of the mtz.
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Related Issues (20)
- rs.DataSet.assign_resolution_bins ought to return bin edges HOT 1
- Cannot unstack_anomalous with other columns in index
- groupby apply drops cell and spacegroup HOT 2
- `stack_anomalous` inside `groupby` breaks `as_index=False` HOT 1
- Unstack anomalous taking into account Careless repeats HOT 10
- rs.utils.asu.in_asu() does not use the 'anomalous ASU' for stacked anomalous data. HOT 1
- function for cif file IO and possible support for multi-dataset files HOT 3
- `hkl_to_asu` does not annotate M/ISYM field correctly HOT 2
- support for read_precognition() for hkl without anomalous columns HOT 6
- unstack_anomalous makes data that phenix cannot interpret HOT 3
- API reference website display
- Return keys of dictionary in crystfel.py HOT 6
- add_rfree() does not consider Friedel mates HOT 2
- `rs.DataSet.reset_index()` call signature does not match pandas >1.5 HOT 1
- Used pandas.core.ops attribute does not appear to exist HOT 4
- A `rs.cifdump` utility? HOT 1
- No documentation of CrystFEL columns HOT 1
- mean_intensity_by_miller_index should use a grid HOT 1
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