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Commit a901746

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Matthew
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Remove splatting to fix python 3.10 compatibility issue
1 parent bce30a6 commit a901746

1 file changed

Lines changed: 4 additions & 4 deletions

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  • python/BioSimSpace/FreeEnergy

python/BioSimSpace/FreeEnergy/_atm.py

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -921,10 +921,10 @@ def _setLig1ProteinDisplacement(self):
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"""
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# find the ligand atoms that define its center of mass
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lig1 = self._system[self._ligand_bound_index]
924-
lig1_com_coords = lig1._sire_object.atoms()[*self._lig1_com_atoms].coordinates()
924+
lig1_com_coords = lig1._sire_object.atoms()[self._lig1_com_atoms].coordinates()
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# protein com coords (assumes that the first index in protein_index is representative of the whole protein)
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prot = self._system[self.protein_index[0]]
927-
prot_com_coords = prot._sire_object.atoms()[*self._mol1_com_atoms].coordinates()
927+
prot_com_coords = prot._sire_object.atoms()[self._mol1_com_atoms].coordinates()
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self._lig1_protein_displacement = self._find_separation(
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prot_com_coords, lig1_com_coords
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)
@@ -947,10 +947,10 @@ def _setLig2ProteinDisplacement(self):
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"""
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# find the ligand atoms that define its center of mass
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lig2 = self._system[self._ligand_free_index]
950-
lig2_com_coords = lig2._sire_object.atoms()[*self._lig2_com_atoms].coordinates()
950+
lig2_com_coords = lig2._sire_object.atoms()[self._lig2_com_atoms].coordinates()
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# protein com coords (assumes that the first index in protein_index is representative of the whole protein)
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prot = self._system[self.protein_index[0]]
953-
prot_com_coords = prot._sire_object.atoms()[*self._mol1_com_atoms].coordinates()
953+
prot_com_coords = prot._sire_object.atoms()[self._mol1_com_atoms].coordinates()
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self._lig2_protein_displacement = self._find_separation(
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prot_com_coords, lig2_com_coords
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)

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