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xchem / XChemExplorer

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Space group and unit cell dimensions not available when using dials #407

Closed Daren-fearon closed 2 years ago

Daren-fearon commented 2 years ago

image

I think this info is missing from the json.

tkrojer commented 2 years ago

I was not able to reproduce the dials problem. However, I found that space group and unit cell parameters from other xia2 pipelines were ignored in cases where a xia2.mmcif file which contains structure factors and a merging-statistics.json file are copied over in addition to an aimless.log file. The problem is that the XCE then only uses the json and mmcif file, but since the mmcif file is differently formatted than in the dials case, it fails to read the cell parameters etc. This is adressed in v1.7.35 by ignoring the json and mmcif files if an aimless.log file already exists.