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fixed handling of restr_fname in refinement modules #590

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Merged
merged 1 commit into from
Dec 1, 2022
Merged

fixed handling of restr_fname in refinement modules #590

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7 changes: 6 additions & 1 deletion src/haddock/modules/refinement/emref/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,12 @@ def _run(self):
self.log("[Warning] sampling_factor is larger than 100")

# checking the ambig_fname:
prev_ambig_fnames = [model.restr_fname for model in models_to_refine]
try:
prev_ambig_fnames = [mod.restr_fname for mod in models_to_refine]
except Exception as e: # noqa:F841
# cannot extract restr_fname info from tuples
prev_ambig_fnames = [None for model in models_to_refine]

ambig_fnames = self.get_ambig_fnames(prev_ambig_fnames)

model_idx = 0
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7 changes: 6 additions & 1 deletion src/haddock/modules/refinement/flexref/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,12 @@ def _run(self):
self.log("[Warning] sampling_factor is larger than 100")

# checking the ambig_fname:
prev_ambig_fnames = [model.restr_fname for model in models_to_refine]
try:
prev_ambig_fnames = [mod.restr_fname for mod in models_to_refine]
except Exception as e: # noqa:F841
# cannot extract restr_fname info from tuples
prev_ambig_fnames = [None for model in models_to_refine]

ambig_fnames = self.get_ambig_fnames(prev_ambig_fnames)

model_idx = 0
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7 changes: 6 additions & 1 deletion src/haddock/modules/refinement/mdref/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,12 @@ def _run(self):
self.log("[Warning] sampling_factor is larger than 100")

# checking the ambig_fname:
prev_ambig_fnames = [model.restr_fname for model in models_to_refine]
try:
prev_ambig_fnames = [mod.restr_fname for mod in models_to_refine]
except Exception as e: # noqa:F841
# cannot extract restr_fname info from tuples
prev_ambig_fnames = [None for mod in models_to_refine]

ambig_fnames = self.get_ambig_fnames(prev_ambig_fnames)

model_idx = 0
Expand Down