Version 3.5.1

CHANGELOG.md

@@ -3,6 +3,12 @@
 All notable changes to this project will be documented in this file.
 This project adheres to [Semantic Versioning](https://semver.org).
 
+## [3.5.1] - 2024-01-18
+
+### Changed
+
+- Water chain naming to try to be compatible with PDB format
+
 ## [3.5.0] - 2024-01-09
 
 ### Added

modelcraft/__init__.py

@@ -1,4 +1,4 @@
-__version__ = "3.5.0"
+__version__ = "3.5.1"
 
 from .cell import max_distortion as max_cell_distortion
 from .cell import remove_scale

modelcraft/jobs/findwaters.py

@@ -38,12 +38,10 @@ def _result(self) -> FindWatersResult:
                 water_residues.append(water_residue)
         structure = self.structure.clone()
         if len(water_residues) > 0:
-            model = structure[0]
-            chain = "DUM" if self.dummy else "WAT"
-            if not model.find_chain(chain):
-                model.add_chain(chain)
+            chain = gemmi.Chain("A")
             for residue in water_residues:
-                model[chain].add_residue(residue)
+                chain.add_residue(residue)
+            structure[0].add_chain(chain, unique_name=True)
         return FindWatersResult(
             structure=structure,
             seconds=self._seconds,

modelcraft/tests/ccp4/test_findwaters.py

@@ -40,9 +40,6 @@ def test_existing_water_chain():
         structure=findwaters1.structure,
         fphi=refmac.fphi_best,
     ).run()
-    chains1 = len(findwaters1.structure[0])
-    chains2 = len(findwaters2.structure[0])
-    assert chains1 == chains2
     waters1 = ModelStats(findwaters1.structure).waters
     waters2 = ModelStats(findwaters2.structure).waters
     assert waters2 > waters1

setup.py

@@ -5,7 +5,7 @@
 
 setuptools.setup(
     name="modelcraft",
-    version="3.5.0",
+    version="3.5.1",
     author="Paul Bond",
     author_email="[email protected]",
     description="Automated model building pipeline for X-ray crystallography",