Consistancy in cluster naming in contactmap

CHANGELOG.md

@@ -1,5 +1,6 @@
 # Changelog
 
+- 2025-09-05: Consistancy in cluster naming in contactmap module - Issue #1359
 - 2025-09-03: Added support for THR-glycosylation - Issue #1371
 - 2025-08-25: Distribute the `haddock-restraints` binary
 - 2025-08-22: Added check for max/min possible coordinates in CNS scripts - Issue #1350

integration_tests/test_contactmap.py

@@ -63,8 +63,8 @@ def test_contactmap_example(contactmap, mocker):
     # check outputs
     output_bp = contactmap.path
     # clt_id == None
-    clustNone_tsv_fpath = f'{output_bp}/Unclustered_contactmap_rigidbody_3_cltid_None_contacts.tsv'  # noqa : E501
-    clustNone_html_fpath = f'{output_bp}/Unclustered_contactmap_rigidbody_3_cltid_None_heatmap.html'  # noqa : E501
+    clustNone_tsv_fpath = f"{output_bp}/Unclustered_contactmap_rigidbody_3_cltid_None_contacts.tsv"  # noqa : E501
+    clustNone_html_fpath = f"{output_bp}/Unclustered_contactmap_rigidbody_3_cltid_None_heatmap.html"  # noqa : E501
     assert os.path.exists(clustNone_tsv_fpath)
     assert Path(clustNone_tsv_fpath).stat().st_size != 0
     assert os.path.exists(clustNone_html_fpath)
@@ -73,8 +73,8 @@ def test_contactmap_example(contactmap, mocker):
     Path(clustNone_html_fpath).unlink(missing_ok=False)
 
     # clt_id == 1
-    clust1_tsv_fpath = f'{output_bp}/cluster1_rank2_contacts.tsv'
-    clust1_html_fpath = f'{output_bp}/cluster1_rank2_heatmap.html'
+    clust1_tsv_fpath = f"{output_bp}/cluster2_contacts.tsv"
+    clust1_html_fpath = f"{output_bp}/cluster2_heatmap.html"
     assert os.path.exists(clust1_tsv_fpath)
     assert Path(clust1_tsv_fpath).stat().st_size != 0
     assert os.path.exists(clust1_html_fpath)

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "haddock3"
-version = "2025.9.1"
+version = "2025.9.2"
 description = "HADDOCK3"
 readme = "README.md"
 authors = [{ name = "BonvinLab", email = "[email protected]" }]

src/haddock/modules/analysis/contactmap/__init__.py

@@ -97,13 +97,10 @@ def _run(self) -> None:
 
             # For clustered models
             else:
-                # Building basename for the job
-                name = f"cluster{clust_id}_"
                 # Handles case where clustered models were not scored before
-                if clust_rank is None:
-                    name += "unranked"
-                else:
-                    name += f"rank{clust_rank}"
+                rank_id = "Unranked" if clust_rank is None else clust_rank
+                # Building basename for the job
+                name = f"cluster{rank_id}"
                 # Create a contact map object
                 contmap_job = ClusteredContactMap(
                     [Path(model.rel_path) for model in clt_models],