Work with newer python-ihm

New python-ihm expects there to always be a list in System of possibly orphaned ChemComps, so add one.
ihmwg · Jun 20, 2024 · 9c759b5 · 9c759b5
1 parent 9da1f6d
commit 9c759b5
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diff --git a/modelcif/__init__.py b/modelcif/__init__.py
@@ -84,6 +84,7 @@ def __init__(self, title=None, id='model', database=None,
         self.software = []
         self.software_groups = []
         self.assemblies = []
+        self._orphan_chem_comps = []
 
     def _all_models(self):
         """Iterate over all Models in the system"""

diff --git a/modelcif/reader.py b/modelcif/reader.py
@@ -87,7 +87,8 @@ def __init__(self, model_class, starting_model_class):
         self.asym_units = IDMapper(self.system.asym_units, ihm.AsymUnit, None)
 
         #: Mapping from ID to :class:`ihm.ChemComp` objects
-        self.chem_comps = _ChemCompIDMapper(None, ihm.ChemComp, *(None,) * 3)
+        self.chem_comps = _ChemCompIDMapper(self.system._orphan_chem_comps,
+                                            ihm.ChemComp, *(None,) * 3)
 
         self.software_groups = IDMapper(self.system.software_groups,
                                         modelcif.SoftwareGroup)