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KeyError when using the dmin flag #71

@apeck12

Description

@apeck12

Running careless (v0.2.3) on an mtz file of XFEL data as follows:

careless mono --mlp-layers=10 --image-layers=2 --dmin=2.0 --iterations=30_000 --studentt-likelihood-dof=32 "dHKL,XDET,YDET,ewald_offset" test.mtz dmin_2A

exited with the error:

Traceback (most recent call last):
  File "/cds/home/a/apeck/miniconda3/bin/careless", line 8, in <module>
    sys.exit(main())
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/careless/careless.py", line 9, in main
    run_careless(parser)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/careless/careless.py", line 30, in run_careless
    inputs,rac = df.format_files(parser.reflection_files)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/careless/io/formatter.py", line 124, in format_files
    return self((load(f) for f in files))
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/careless/io/formatter.py", line 102, in __call__
    return self.finalize(data, rac)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/careless/io/formatter.py", line 319, in finalize
    refl_id = rac.to_refl_id(
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/careless/io/asu.py", line 166, in to_refl_id
    return self.asu_and_miller_lookup_table.loc[idx, 'id'].to_numpy('int')
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/pandas/core/indexing.py", line 961, in __getitem__
    return self._getitem_tuple(key)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/pandas/core/indexing.py", line 1140, in _getitem_tuple
    return self._getitem_lowerdim(tup)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/pandas/core/indexing.py", line 843, in _getitem_lowerdim
    return self._getitem_nested_tuple(tup)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/pandas/core/indexing.py", line 942, in _getitem_nested_tuple
    obj = getattr(obj, self.name)._getitem_axis(key, axis=axis)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/pandas/core/indexing.py", line 1194, in _getitem_axis
    return self._getitem_iterable(key, axis=axis)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/pandas/core/indexing.py", line 1132, in _getitem_iterable
    keyarr, indexer = self._get_listlike_indexer(key, axis)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/pandas/core/indexing.py", line 1330, in _get_listlike_indexer
    keyarr, indexer = ax._get_indexer_strict(key, axis_name)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/pandas/core/indexes/multi.py", line 2590, in _get_indexer_strict
    return super()._get_indexer_strict(key, axis_name)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/pandas/core/indexes/base.py", line 5796, in _get_indexer_strict
    self._raise_if_missing(keyarr, indexer, axis_name)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/pandas/core/indexes/multi.py", line 2610, in _raise_if_missing
    return super()._raise_if_missing(key, indexer, axis_name)
  File "/cds/home/a/apeck/miniconda3/lib/python3.8/site-packages/pandas/core/indexes/base.py", line 5859, in _raise_if_missing
    raise KeyError(f"{not_found} not in index")
KeyError: '[(0, 24, 17, 13), (0, 38, 6, 5), (0, 30, 22, 7), (0, 34, 19, 4), (0, 37, 3, 7), (0, 29, 5, 13), (0, 37, 8, 6), (0, 32, 23, 3), (0, 13, 6, 18), (0, 32, 17, 8), (0, 34, 18, 5), (0, 35, 18, 3), (0, 30, 13, 11), (0, 29, 26, 4), (0, 28, 23, 8), (0, 29, 18, 10), (0, 28, 17, 11), (0, 39, 2, 4), (0, 31, 25, 0), (0, 22, 12, 15), (0, 25, 2, 15), (0, 26, 22, 10), (0, 34, 2, 10), (0, 35, 16, 5), (0, 28, 9, 13), (0, 35, 19, 1), (0, 36, 9, 7), (0, 32, 7, 11), (0, 33, 22, 2), (0, 37, 4, 7), (0, 39, 8, 1), (0, 35, 19, 0), (0, 39, 1, 4), (0, 39, 0, 4), (0, 33, 20, 5), (0, 36, 17, 1), (0, 29, 20, 9), (0, 23, 21, 12), (0, 39, 8, 0), (0, 27, 5, 14), (0, 34, 15, 7), (0, 36, 17, 0), (0, 29, 27, 2), (0, 31, 4, 12), (0, 34, 3, 10), (0, 38, 12, 1), (0, 35, 4, 9), (0, 26, 14, 13), (0, 36, 16, 3), (0, 16, 10, 17), (0, 30, 25, 4), (0, 36, 15, 4), (0, 37, 15, 0), (0, 33, 15, 8), (0, 23, 10, 15), (0, 30, 26, 2), (0, 36, 12, 6), (0, 38, 9, 4), (0, 31, 25, 1), (0, 31, 17, 9), (0, 38, 12, 0), (0, 36, 5, 8), (0, 34, 20, 3), (0, 33, 17, 7), (0, 20, 10, 16), (0, 26, 20, 11), (0, 32, 19, 7), (0, 22, 4, 16), (0, 12, 8, 18), (0, 39, 7, 2), (0, 18, 6, 17), (0, 31, 19, 8), (0, 23, 15, 14), (0, 33, 9, 10), (0, 7, 0, 19), (0, 24, 20, 12), (0, 7, 1, 19), (0, 25, 3, 15), (0, 35, 5, 9), (0, 26, 9, 14), (0, 30, 9, 12), (0, 32, 12, 10), (0, 32, 15, 9), (0, 28, 14, 12), (0, 27, 12, 13)] not in index'

This seems to be specific to the dmin flag, since training finished when that argument was omitted. In case it's useful, the mtz file was generated from a stream file using the stream2mtz script with a single set of cell constants.

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