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Sort models from previous module by score in caprieval #234

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merged 2 commits into from
Dec 29, 2021
Merged

Sort models from previous module by score in caprieval #234

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7fc4e77
fix #232
rvhonorato Dec 29, 2021
e12b216
Merge branch 'main' into 232
rvhonorato Dec 29, 2021
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9 changes: 5 additions & 4 deletions src/haddock/modules/analysis/caprieval/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -564,9 +564,10 @@ def _run(self):
p for p in self.previous_io.output if p.file_type == Format.PDB
]

# by default modes_to_calc should have been sorted by the module
# that produced it
best_model = Path(models_to_calc[0].path, models_to_calc[0].file_name)
# Sort by score
model_l = [(m.score, m) for m in models_to_calc]
model_l.sort()
best_model = Path(model_l[0][1].full_name)

if self.params["reference"]:
reference = Path(self.params["reference"])
Expand All @@ -589,7 +590,7 @@ def _run(self):
else:
self.log(
"No reference was given. "
"Using best ranking structure from previous step")
"Using the structure with the lowest score from previous step")
reference = best_model

# detect the molecule types and use the appropriate atoms
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