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Propagate cluster related properties in caprieval #978

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merged 4 commits into from
Aug 26, 2024
Merged

Propagate cluster related properties in caprieval #978

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0959306
update `test_extract_data_from_capri_class`
rvhonorato Aug 23, 2024
63b72b3
propagate `clt_id`, `clt_rank` and `clt_model_rank`
rvhonorato Aug 23, 2024
c2bc47d
add deprecation notice
rvhonorato Aug 23, 2024
b281def
cleaning
rvhonorato Aug 23, 2024
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4 changes: 4 additions & 0 deletions src/haddock/modules/analysis/caprieval/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -144,6 +144,10 @@ def _run(self) -> None:
)

else:
self.log(
msg="DEPRECATION NOTICE: This execution mode (less_io=False) will no longer be supported in the next version.",
level="warning",
)
jobs = merge_data(jobs)

# Each job created one .tsv, unify them:
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8 changes: 5 additions & 3 deletions src/haddock/modules/analysis/caprieval/capri.py
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Original file line number Diff line number Diff line change
Expand Up @@ -942,9 +942,11 @@ def extract_data_from_capri_class(
"lrmsd": c.lrmsd,
"ilrmsd": c.ilrmsd,
"dockq": c.dockq,
"cluster_id": None,
"cluster_ranking": None,
"model-cluster_ranking": None,
"cluster_id": c.model.clt_id if c.model.clt_id else None,
"cluster_ranking": c.model.clt_rank if c.model.clt_rank else None,
"model-cluster_ranking": (
c.model.clt_model_rank if c.model.clt_model_rank else None
),
}
if c.model.unw_energies is not None:
data[i].update(c.model.unw_energies)
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10 changes: 10 additions & 0 deletions tests/test_module_caprieval.py
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Expand Up @@ -992,6 +992,10 @@ def test_extract_data_from_capri_class(mocker):
random_model = PDBFile(
file_name=str(uuid.uuid4()), score=42, unw_energies={"energy": random_energy}
)

random_clt_id = random.randint(0, 100)
random_clt_rank = random.randint(0, 100)
random_clt_model_rank = random.randint(0, 100)
random_md5 = str(uuid.uuid4())
random_score = random.random()
random_irmsd = random.random()
Expand All @@ -1001,6 +1005,9 @@ def test_extract_data_from_capri_class(mocker):
random_dockq = random.random()

c.model = random_model
c.model.clt_id = random_clt_id
c.model.clt_rank = random_clt_rank
c.model.clt_model_rank = random_clt_model_rank
c.md5 = random_md5
c.score = random_score
c.irmsd = random_irmsd
Expand All @@ -1024,3 +1031,6 @@ def test_extract_data_from_capri_class(mocker):
assert observed_data[1]["ilrmsd"] == random_ilrmsd
assert observed_data[1]["dockq"] == random_dockq
assert observed_data[1]["energy"] == random_energy
assert observed_data[1]["cluster_id"] == random_clt_id
assert observed_data[1]["cluster_ranking"] == random_clt_rank
assert observed_data[1]["model-cluster_ranking"] == random_clt_model_rank
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