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Fixed bug where SS/Rg metrics only computed for subset of diffused atoms #292

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Fixed bug where SS/Rg metrics only computed for subset of diffused atoms #292

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7 changes: 3 additions & 4 deletions models/rfd3/src/rfd3/metrics/design_metrics.py
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Original file line number Diff line number Diff line change
Expand Up @@ -135,14 +135,13 @@ def get_all_backbone_metrics(
)

if verbose:

if compute_non_clash_metrics_for_diffused_region_only:
# Subset to diffused region only
atom_array = atom_array[~atom_array.is_motif_atom_with_fixed_coord]

# ... Add additional metrics
o |= get_ss_metrics_and_rg(
atom_array[~atom_array.is_motif_atom_with_fixed_coord]
)
# SS and Rg metrics
o |= get_ss_metrics_and_rg(atom_array)

# Basic compositional statistics
starts = get_token_starts(atom_array)
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