pemsley / coot

Software for macromolecular model-building
http://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/
GNU General Public License v3.0
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Updating Maps not working #114

Closed asamkutty closed 3 months ago

asamkutty commented 5 months ago

Hi,

The Updating Maps feature does not seem to be working (Calculate/Updating Maps --> select Auto Update). I can only get this to work for the tutorial data, but not for any models/maps outside of that. Currently, I load the pdb coordinates, then auto open the mtz file, import the CIF dictionary for my ligand, then go to Calculate/Updating Maps and select "Auto Update", but making a change to the model results in no change to the electron density map.

I checked the terminal after making a change and it says "DEBUG:: on_going_updating_map_lock was set! - aborting map update.", which could be a possible culprit, but I am not sure how to turn off the updating map lock (it doesn't come up under Calculate/Scripting/Python).

I ran this by Oliver Clarke, who was able to reproduce the issue on his end, and said the following:

"Yes I just took a look at this, and it is not working for me either. I see the following on first attempt to edit a model after enabling updating maps:

DEBUG:: watch_coordinates_updates() Update the map 1 DEBUG:: in fill_fobs_sigfobs() with have_sensible_refmac_params 0 DEBUG:: fill_fobs_sigfobs() no Fobs parameters Original Fobs/sigFobs is not filled

And then the message you saw on any subsequent attempts.

This would seem to indicate there are no F/SigF columns, but when I take a look they are there, so I think it is a bug, worth reporting!"

Software details:

Please let me know if there is any other information I can share that would be useful.

Thanks!

pemsley commented 5 months ago

It isn't a bug. You haven't told Coot where to find the data.

Use the Column Selector dialog to tell Coot where to find Fobs and Fcalc and R-free "Assign Labels for Structure Factor Calculation"

asamkutty commented 5 months ago

Great, this works -- thank you for the clarification!

pemsley commented 5 months ago

The "Auto-read" interface has been improved in Coot 1.x.