Fix the previous commit about mean_rmsd calculation (2ksa)

wwPDB · Mar 4, 2024 · 91b81e4 · 91b81e4
1 parent 62a2de7
commit 91b81e4
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Showing 2 changed files with 6 additions and 1 deletion.
diff --git a/wwpdb/utils/nmr/io/CifReader.py b/wwpdb/utils/nmr/io/CifReader.py
@@ -1408,7 +1408,7 @@ def __calculateRmsd(self, chain_ids, lengths, total_models=1, eff_model_ids: lis
 
             for ref_model_id in range(1, _total_models):
 
-                if ref_model_id not in eff_domain_id:
+                if ref_model_id not in eff_model_ids:
                     continue
 
                 _atom_site_ref = _atom_site_dict[ref_model_id]

diff --git a/wwpdb/utils/nmr/mr/XplorMRReader.py b/wwpdb/utils/nmr/mr/XplorMRReader.py
@@ -219,6 +219,11 @@ def parse(self, mrFilePath, cifFilePath=None, isFilePath=True,
 
 
 if __name__ == "__main__":
+    reader = XplorMRReader(True)
+    reader.setDebugMode(True)
+    reader_listener, _, _ = reader.parse('../../tests-nmr/mock-data-remediation/2muk/2muk-trimmed.mr',
+                 '../../tests-nmr/mock-data-remediation/2muk/2muk.cif')
+
     reader = XplorMRReader(True)
     reader.setDebugMode(True)
     reader.parse('../../tests-nmr/mock-data-remediation/2kny/2kny-corrected.mr',