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Update pca.py
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SampurnaM authored Mar 28, 2024
1 parent cd4850d commit 92d5541
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion package/MDAnalysis/analysis/pca.py
Original file line number Diff line number Diff line change
Expand Up @@ -573,7 +573,7 @@ def project_single_frame(self, components=None, group=None, anchor=None):
for res in group.residues:
# n_common is the number of pca atoms in a residue
n_common = pca_res_counts[np.where(
pca_res_indices == res.resindex)][0]
pca_res_indices == res.resindex)][0]
non_pca_atoms = np.append(non_pca_atoms,
res.atoms.n_atoms - n_common)
# index_extrapolate records the anchor number for each non-PCA atom
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