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Following updating the program, in further testing a couple of issues have become apparent:
- [Now resolved] When importing XDS data where the image data is from a h5 file, (sometimes/always?) the experiment created is understood by dials/dxtbx to have only one image, as seen in the output from
dials.import_xds:
--------------------------------------------------------------------------------
Experiment 0
format: <class 'dxtbx.format.Format.Format'>
type: <class 'dxtbx_imageset_ext.ImageSequence'>
num images: 1
--------------------------------------------------------------------------------
This then leads to a crash when a subsequent program tries to load the xds_models.expt file:
File "/dials/modules/dxtbx/src/dxtbx/model/experiment_list.py", line 492, in decode
imageset = self._imageset_from_imageset_data(imageset_data, models)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/dials/modules/dxtbx/src/dxtbx/model/experiment_list.py", line 412, in _imageset_from_imageset_data
imageset.set_scan(scan)
RuntimeError: dxtbx Internal Error: /dials/modules/dxtbx/src/dxtbx/imageset.h(365): DXTBX_ASSERT(index < scans_.size()) failure.
This is the error reported in #2938 (comment) which I can reproduce on recent data processing at Diamond. I have a potential fix coming in dxtbx for this.
- (Sometimes?) Issues with the geometry that manifest in
dials.two_theta_refine/dials.refinenot being able to sensibly refine the crystal model, with very large rmsds. Observed on the beta-lactamase (c2sum) and the semisynthetic_multilattice datasets. If testing xia2.multiplex, you can temporarily get around this by settingunit_cell.refine=None.
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