Add method to read dials reflection data into pandas dataframe

[graeme-winter]

Perhaps starting from something like this:

import sys

from dials.array_family import flex
import pandas as pd

r = flex.reflection_table.from_file(sys.argv[1])

data = { } 

for k in r.keys():
    if hasattr(r[k], "as_numpy_array"):
        a = r[k].as_numpy_array()
        if len(a.shape) == 1:
            data[k] = a
        else:
            for n in range(a.shape[1]):
                data[f"{k}_{n}"] = a[:,n]
    else:
        print(f"Cannot convert {k} to numpy")

df = pd.DataFrame(data, columns=[k for k in data])

having reflections.as_pandas_dataframe() or something could be handy for the general user.

I welcome comments.

[JBGreisman]

This sort of thing would be pretty useful to me -- I had briefly looked into reading .refl files for reciprocalspaceship: rs-station/reciprocalspaceship#78. The linked issue may have a few useful snippets to look at.

I find it quite useful to work with reflection data in this sort of format, and this proposed method would support converting to a reciprocalspaceship.DataSet object because that constructor can take a pandas.DataFrame (along with spacegroup, unitcell, etc) to instantiate a DataSet object. I think this would be a great method to add to the reflection_table.

[stale]

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