WIP -- Starting HTF migration

OpenFreeEnergy · Jan 22, 2024 · 6f7778c · 6f7778c
1 parent e01057c
commit 6f7778c
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Showing 3 changed files with 3,767 additions and 18 deletions.
diff --git a/feflow/protocols/nonequilibrium_cycling.py b/feflow/protocols/nonequilibrium_cycling.py
@@ -120,11 +120,12 @@ def _execute(self, ctx, *, state_a, state_b, mapping, settings, **inputs):
         """
         # needed imports
         import openmm
+        import numpy as np
         from openff.units.openmm import ensure_quantity
         from openmmtools.integrators import PeriodicNonequilibriumIntegrator
         from gufe.components import SmallMoleculeComponent
         from openfe.protocols.openmm_rfe import _rfe_utils
-        from feflow.utils.hybrid_topology import HybridTopologyFactoryModded as HybridTopologyFactory
+        from feflow.utils.hybrid_topology import HybridTopologyFactory
 
         # Check compatibility between states (same receptor and solvent)
         self._check_states_compatibility(state_a, state_b)