From e68b763cfe73d8ac295fd5263dbc5cb93e91727a Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Fri, 13 Sep 2024 12:24:33 +0100 Subject: [PATCH] Update underlying Sire object at each iteration. [closes #335] --- .../Sandpit/Exscientia/_SireWrappers/_system.py | 12 ++++++------ python/BioSimSpace/_SireWrappers/_system.py | 12 ++++++------ 2 files changed, 12 insertions(+), 12 deletions(-) diff --git a/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_system.py b/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_system.py index f5c578ece..653621fa7 100644 --- a/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_system.py +++ b/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_system.py @@ -887,14 +887,14 @@ def updateMolecules(self, molecules): else: raise ValueError(f"System doesn't contain molecule: {mol}") - # Update the Sire object. - self._sire_object = system + # Update the Sire object. + self._sire_object = system - # Reset the index mappings. - self._reset_mappings() + # Reset the index mappings. + self._reset_mappings() - # Update the molecule numbers. - self._mol_nums = self._sire_object.molNums() + # Update the molecule numbers. + self._mol_nums = self._sire_object.molNums() def getMolecule(self, index): """ diff --git a/python/BioSimSpace/_SireWrappers/_system.py b/python/BioSimSpace/_SireWrappers/_system.py index dbb8db8fc..6a64c8656 100644 --- a/python/BioSimSpace/_SireWrappers/_system.py +++ b/python/BioSimSpace/_SireWrappers/_system.py @@ -887,14 +887,14 @@ def updateMolecules(self, molecules): else: raise ValueError(f"System doesn't contain molecule: {mol}") - # Update the Sire object. - self._sire_object = system + # Update the Sire object. + self._sire_object = system - # Reset the index mappings. - self._reset_mappings() + # Reset the index mappings. + self._reset_mappings() - # Update the molecule numbers. - self._mol_nums = self._sire_object.molNums() + # Update the molecule numbers. + self._mol_nums = self._sire_object.molNums() def getMolecule(self, index): """