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sasascore module #862
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sasascore module #862
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I would suggest to rename this module to sasascore
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Code base: OK
still have to test it
Co-authored-by: Victor Reys <132575181+VGPReys@users.noreply.github.com>
Co-authored-by: Victor Reys <132575181+VGPReys@users.noreply.github.com>
Co-authored-by: Victor Reys <132575181+VGPReys@users.noreply.github.com>
Co-authored-by: Victor Reys <132575181+VGPReys@users.noreply.github.com>
Co-authored-by: Victor Reys <132575181+VGPReys@users.noreply.github.com>
Co-authored-by: Victor Reys <132575181+VGPReys@users.noreply.github.com>
Co-authored-by: Victor Reys <132575181+VGPReys@users.noreply.github.com>
@@ -214,10 +223,12 @@ def add_calc_accessibility_arguments(calc_accessibility_subcommand): | |||
'PNS': 78.11, | |||
} | |||
} | |||
DEFAULT_PROBE_RADIUS = 1.4 | |||
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def get_accessibility( |
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best to move this inside the sasascore
module and call it here instead of the other way around since these CLIs are marked for deletion
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I can move it to the restraints library, imo a better place than the module file
# Combine files | ||
with open(output_fname, 'w') as out_file: | ||
for core in range(ncores): | ||
tmp_file = Path(path, f"{key}_" + str(core) + ".tsv") | ||
with open(tmp_file) as infile: | ||
out_file.write(infile.read()) | ||
tmp_file.unlink() |
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This pattern here looks very similar to what you had before in the caprieval
module and that we changed to produce less files. See the implementation I did there: https://github.com/haddocking/haddock3/blob/main/src/haddock/modules/analysis/caprieval/capri.py#L905
You can extract the values directly from the scheduler object, no need to have these intermediate files
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but that holds only for the scheduler, doesn't it? and here the intermediate files are much less..OK though, will add this other call
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Something is producing several files, and they are being merge here, right? This thing that is producing the several files is the one that should go trough the scheduler and then here instead of merging the file you just retrieve the values
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I am checking this over and over and I think this induces code duplication everywhere. now caprieval has both the rearrange_output
function (when less_io = false) and this extract_data_from_capri_class
(when less_io = true)..both doing the same thing in a completely different manner.
Everything would be much easier if fewer output files were generated by each module.
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It does yes, but it's already part of our technological debt because of how people decided this workflow execution would be done - unfortunately nothing we can do at this point except work around it 🤷🏽
but this pattern is in many places already, just add a comment in the code and add it to this list here: #970
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there is something that can be done, which is simply having much fewer files produced by each analysis module. The code duplication this less_io
pattern introduces is not worth the advantage imo. Probably something to be discussed in a code meeting. I won't add anything to that PR for the time being.
# initialize jobs | ||
sasascore_jobs: list[AccScoreJob] = [] | ||
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for core in range(ncores): |
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I'm a bit confused here, why are you doing this per core and why not per model?
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we don't want to launch hundreds/thousands of extremely short jobs, but rather concatenate them so that each core is dealing with a decent number of jobs
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This is already handled by the scheduler:
haddock3/src/haddock/libs/libparallel.py
Line 148 in 01eb9ae
job_list = split_tasks(sorted_task_list, self.num_processes) |
so it's not responsability of a scoring module to sort tasks - that's what the library is for heh so here you can just loop over the models
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@rvhonorato I have been thinking about this. I don't think this way of handling the tasks is a good idea (related also to the caprieval code linked above). If the running mode is not local and less_io is not active (the if clause in the caprieval output), this still amounts at creating a huge amount of files (for example 10k in the higher sampling scenarios), which can be avoided by simply parallelising internally on the number of cores (much lower in general). Additionally, for super-short tasks like this one, this probably makes things faster. what do you think?
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I just found out that pattern is found in many other places in the code, see here: #970
So please add this one to the list there and I can handle them in another PR
assert a_viols == {"A": set(), "B": set()} | ||
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def test_prettiy_df(): |
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typo here?
You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines and that you comply with the following criteria:
tox
tests pass. Runtox
command inside the repository folder-test.cfg
examples execute without errors. Insideexamples/
runpython run_tests.py -b
Closes #861 by creating a
sasascore
module, which allows to score PDB files against existing accessibility information.As an example, if some glycosylation sites on chain A (say residues 40 and 50) are known to be preserved upon complex formation, a penalty can be added if they are buried in the resulting model. At the same time, if some residues are known to be buried in the complex, we can impose a penalty if they are accessible.
An example application of the module:
This will create a sasascore.tsv file, analogous to the other scoring tsv files.
Here the score is the number of times the input information has not be satisfied (the lower the better). A file named violations.tsv is also produced, with a detailed picture of the violations: