FIX: Add suggestions from code review

openforcefield · Dec 9, 2024 · 356718f · 356718f
1 parent 6effa12
commit 356718f
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Showing 2 changed files with 4 additions and 6 deletions.
diff --git a/openff/interchange/components/toolkit.py b/openff/interchange/components/toolkit.py
@@ -132,8 +132,6 @@ def _simple_topology_from_openmm(
     # in associated OpenFF topology, since stripping out virtual sites offsets particle indices
     openmm_openff_particle_map: dict[int, int | ImportedVirtualSiteKey] = dict()
 
-    # TODO: This is nearly identical to Topology._openmm_topology_to_networkx.
-    #  Should this method be replaced with a direct call to that?
     for atom in openmm_topology.atoms():
         if atom.element is None:
             assert isinstance(

diff --git a/openff/interchange/interop/openmm/_import/compat.py b/openff/interchange/interop/openmm/_import/compat.py
@@ -4,9 +4,9 @@
 
 from openff.interchange.exceptions import UnsupportedImportError
 
-_UNSUPPORTED_VIRTUAL_SITE_TYPES: set[type] = {
-    openmm.TwoParticleAverageSite,
-    openmm.OutOfPlaneSite,
+_SUPPORTED_VIRTUAL_SITE_TYPES: set[type] = {
+    openmm.ThreeParticleAverageSite,
+    openmm.LocalCoordinatesSite,
 }
 
 
@@ -17,7 +17,7 @@ def _check_compatible_inputs(
     """Check that inputs are compatible and supported."""
     for index in range(system.getNumParticles()):
         if system.isVirtualSite(index):
-            if type(system.getVirtualSite(index)) in _UNSUPPORTED_VIRTUAL_SITE_TYPES:
+            if type(system.getVirtualSite(index)) not in _SUPPORTED_VIRTUAL_SITE_TYPES:
                 raise UnsupportedImportError(
                     f"A particle is a virtual site of type {type(system.getVirtualSite(index))}, "
                     "which is not yet supported.",