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instamatic-dev / instamatic

Python program for automated electron diffraction data collection
https://instamatic.readthedocs.io/
BSD 3-Clause "New" or "Revised" License
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Adding offline auto structure solution possibility #38

Closed asdfdsa closed 4 years ago

asdfdsa commented 4 years ago

Some small code change on the vm_server and debug_frame side for the purpose of offline auto structure solution function, basically just adding another communication channel to the vm_server and exposing it on the GUI.

stefsmeets commented 4 years ago

Looks good! I made it so that the GUI does not block when calling it: 4792e54e58791d44d0701d7db3163398517efe86

Shouldn't this also send the unit cell/space group along?

asdfdsa commented 4 years ago

Thanks! Sorry I did not think about blocking the GUI thing when implementing that. Yeah this checks the input in the text boxes on the use_shelxt part and sends along all the info. I should have made the process/logic more clear. Unit cell content has to be present otherwise it won't work. Unit cell/space group is taken from XDS result if user does not provide the info at the first place. This actually works pretty well when the data quality is good (has passed many datasets tests).

There can however be one circumstance when the unit cell/space group user provided is different from what XDS determined. This part may still need to be improved to be dealt with more properly.

stefsmeets commented 4 years ago

Ah, so you are expecting the unit cell content to be available on the other side 👍

asdfdsa commented 4 years ago

Yes, e.g. for zeolites it can be as vague as SiO2. Since I guess you have to have that to generate shelxt inp file