Remove end-state velocity property from perturbable molecules.

michellab · Oct 27, 2023 · accc097 · accc097
1 parent f234669
commit accc097
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diff --git a/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_system.py b/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_system.py
@@ -664,6 +664,18 @@ def addMolecules(self, molecules):
                     _warnings.warn(
                         "Failed to remove 'velocity' property from all molecules!"
                     )
+                if num_pert_vels > 0:
+                    try:
+                        self._sire_object = _SireIO.removeProperty(
+                            self._sire_object, "velocity0"
+                        )
+                        self._sire_object = _SireIO.removeProperty(
+                            self._sire_object, "velocity1"
+                        )
+                    except:
+                        _warnings.warn(
+                            "Failed to remove 'velocity0' and 'velocity1' property from molecules!"
+                        )
 
     def removeMolecules(self, molecules):
         """

diff --git a/python/BioSimSpace/_SireWrappers/_system.py b/python/BioSimSpace/_SireWrappers/_system.py
@@ -664,6 +664,18 @@ def addMolecules(self, molecules):
                     _warnings.warn(
                         "Failed to remove 'velocity' property from all molecules!"
                     )
+                if num_pert_vels > 0:
+                    try:
+                        self._sire_object = _SireIO.removeProperty(
+                            self._sire_object, "velocity0"
+                        )
+                        self._sire_object = _SireIO.removeProperty(
+                            self._sire_object, "velocity1"
+                        )
+                    except:
+                        _warnings.warn(
+                            "Failed to remove 'velocity0' and 'velocity1' property from molecules!"
+                        )
 
     def removeMolecules(self, molecules):
         """