Merge pull request #156 from BradyAJohnston/152-md-chain

add `chain_id_unique` on md import, to enable custom built nodes when importing via MDAnalysis
BradyAJohnston · Feb 10, 2023 · a7d7f54 · a7d7f54
2 parents 3c45ad7 + 7781d3b
commit a7d7f54
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/MolecularNodes/md.py b/MolecularNodes/md.py
@@ -167,6 +167,7 @@ def att_chain_id():
         chain_id = univ.atoms.chainIDs
         chain_id_unique = np.unique(chain_id)
         chain_id_num = np.array(list(map(lambda x: np.where(x == chain_id_unique)[0][0], chain_id)))
+        mol_object['chain_id_unique'] = chain_id_unique
         return chain_id_num
 
     # returns a numpy array of booleans for each atom, whether or not they are in that selection