Hi Tom, yeah, Yiannis asked something slightly different, but we often uses chimerax and the fitting. So not only having the avg/inside, but also the actual translation might help in the future, as we can perform the fitting unsupervised (e.g. in nogui mode on one of our image analysis machines, as they are faster than the office machines), and later place the molecule at the correct position, based on the fitting. And having a saved list with not only avg/inside (what Ioannis asked for), but additional information, would be handy and could be easily post-process in any tool (R, python, even excel if it's a tab seperated csv). And thanks for your fast reply/support. Best Christian
Tom Goddard <goddard@sonic.net> 07/27/22 4:51 AM >>> Hi Christian,
I'll see if I can add a command option to output the rotations and translations for all fits to the log, maybe tomorrow. Yiannis asked about copy and paste from the Fit list a few months ago https://www.rbvi.ucsf.edu/pipermail/chimerax-users/2022-May/003783.html <https://www.rbvi.ucsf.edu/pipermail/chimerax-users/2022-May/003783.html> I see copy and paste works now at least on the Mac where I just tested. Tom
On Jul 26, 2022, at 6:23 AM, Christian Tüting via ChimeraX-users <chimerax-users@cgl.ucsf.edu> wrote:
Dear ChimeraX DevTeam,
I am currently working on a project which requires fitting a single model multiple times in a map. This is easy doable with the global search parameter, and if n is big enough, all correct locations are found.
My collegue Ioannis wrote you a couple of weeks ago to implement a copy function to the fitlist, but this includes only the statistics, but not the translation information of each model. This is only possible by clicking the button "Place Copy", which creates a copy of the model and applies the translation to this model. In the log, there is only the best model with the translation matrix, but if my map does have multiple correct locations, I'm missing this information.
I extended the fitmap function in fitcmd.py, so it writes this to a file to the current location called fitmap.txt. This file contains all the statistics and the rotation/translation information. This might be handy for some users.
Here is the code:
f = open("fitmap.txt", "w") if len(flist) == 0: f.write("No fit found") else: for i, f0 in enumerate(flist): msg = f0.fit_message() f.write(f"Fit #{i+1}\n" + msg + "\n") f.close()
Maybe you can include an option "to_text" (which is false by default), to actually add this functionality.
Best Christian
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