ess.nmx.mtz_io.nmx_mtz_dataframe_to_scipp_dataarray#

ess.nmx.mtz_io.nmx_mtz_dataframe_to_scipp_dataarray(nmx_mtz_df)[source]#

Converts the processed mtz dataframe to a scipp dataarray.

The intensity, with column name DEFAULT_INTENSITY_COLUMN_NAME becomes the data and the standard uncertainty of intensity, with column name DEFAULT_SIGMA_INTENSITY_COLUMN_NAME becomes the variances of the data.

Parameters:

nmx_mtz_df (mtz_io.NMXMtzDataFrame (pandas.core.frame.DataFrame)) – The merged and processed mtz dataframe.

Returns:

mtz_io.NMXMtzDataArray (scipp.DataArray) – The scipp dataarray with the intensity and variances. The I column becomes the data and the squared SIGI column becomes the variances. Therefore they are not in the coordinates.

Following coordinates are modified:

  • hkl: The miller indices as a string.

    It is modified to have a string dtype since is no dtype that can represent this in scipp.

  • hkl_asu: The asymmetric unit of miller indices as a string.

    This coordinate will be used to derive estimated scale factors. It is modified to have a string dtype as the same reason as why hkl coordinate is modified.

Zero or negative intensities are removed from the dataarray. It can happen due to the post-processing of the data, e.g. background subtraction.