Expose FreeEnergyMixin protocols. [closes #243]

OpenBioSim · Feb 19, 2024 · 1730723 · 1730723
1 parent 5cc7dea
commit 1730723
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Showing 2 changed files with 4 additions and 2 deletions.
diff --git a/python/BioSimSpace/Process/_amber.py b/python/BioSimSpace/Process/_amber.py
@@ -46,6 +46,7 @@
 from .._Config import Amber as _AmberConfig
 from .._Exceptions import IncompatibleError as _IncompatibleError
 from .._Exceptions import MissingSoftwareError as _MissingSoftwareError
+from ..Protocol._free_energy_mixin import _FreeEnergyMixin
 from ..Protocol._position_restraint_mixin import _PositionRestraintMixin
 from .._SireWrappers import System as _System
 from ..Types._type import Type as _Type
@@ -126,7 +127,7 @@ def __init__(
         )
 
         # Catch unsupported protocols.
-        if isinstance(protocol, _Protocol.FreeEnergy):
+        if isinstance(protocol, _FreeEnergyMixin):
             raise _IncompatibleError(
                 "Unsupported protocol: '%s'" % self._protocol.__class__.__name__
             )

diff --git a/python/BioSimSpace/Process/_gromacs.py b/python/BioSimSpace/Process/_gromacs.py
@@ -52,6 +52,7 @@
 from .. import _isVerbose
 from .._Config import Gromacs as _GromacsConfig
 from .._Exceptions import MissingSoftwareError as _MissingSoftwareError
+from ..Protocol._free_energy_mixin import _FreeEnergyMixin
 from ..Protocol._position_restraint_mixin import _PositionRestraintMixin
 from .._SireWrappers import System as _System
 from ..Types._type import Type as _Type
@@ -232,7 +233,7 @@ def _setup(self):
         # Create a copy of the system.
         system = self._system.copy()
 
-        if isinstance(self._protocol, _Protocol.FreeEnergy):
+        if isinstance(self._protocol, _FreeEnergyMixin):
             # Check that the system contains a perturbable molecule.
             if self._system.nPerturbableMolecules() == 0:
                 raise ValueError(