ISISNeutronMuon / MDANSE

MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
https://www.isis.stfc.ac.uk/Pages/MDANSEproject.aspx
GNU General Public License v3.0
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[BUG] Molecular Trace output has no axes #565

Closed MBartkowiakSTFC closed 1 month ago

MBartkowiakSTFC commented 1 month ago

Description of the error At the moment the MolecularTrace analysis outputs a 3D array, but the 3 axes associated with the output data are not written to the file.

Describe the expected result We should have 3 arrays of position along x, y and z written into the output file, specifying the coordinates of each bin of the grid.

Describe the actual result The only entry in the file specifies a single 'index' axis, which means that each point has its own number.

Suggested fix MolecularTrace code has to be corrected to include the missing datasets.

Additional details N/A