Hi,
I am using the cmd.load_coords function in my script, which does the following:
1-do some calculations with coordinates. Next, I want to use the new set of
coordinates as input for another program, for which I only have an executable
that reads .pdb files. So my approach is:
2-Use cmd.load_coords to apply the new set of coordinates (numpy array) to an
existing pymol object
3-Write this modified object out as .pdb and use as input for other program
4-get result
5-do some other stuff
In principle, this seems to work - but:
I am using multiprocessing with 10 processes. Most times when I run the script,
8 or 9 processes run fine but one or two simply stop doing anything at step 2.
I found that this line is the culprit:
...
cmd.load_coords(complex, "complex”)
….
This also happens about once in 10 runs when I use just 1 process.
It seems that the function sometimes does not return any result - any idea why
this happens?
Thank you and all the best,
Gregor
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