Merge pull request #684 from OpenFreeEnergy/remove-flatten-torsions

Remove flatten torsions from HTF

openfe/protocols/openmm_rfe/_rfe_utils/relative.py

@@ -86,9 +86,7 @@ def __init__(self,
                  softcore_alpha=0.5,
                  softcore_LJ_v2=True,
                  softcore_LJ_v2_alpha=0.85,
-                 interpolate_old_and_new_14s=False,
-                 flatten_torsions=False,
-                 **kwargs):
+                 interpolate_old_and_new_14s=False):
         """
         Initialize the Hybrid topology factory.
 
@@ -126,10 +124,6 @@ def __init__(self,
             Whether to turn off interactions for new exceptions (not just
             1,4s) at lambda = 0 and old exceptions at lambda = 1; if False,
             they are present in the nonbonded force.
-        flatten_torsions : bool, default False
-            If True, torsion terms involving `unique_new_atoms` will be
-            scaled such that at lambda=0,1, the torsion term is turned off/on
-            respectively. The opposite is true for `unique_old_atoms`.
         """
 
         # Assign system positions and force
@@ -149,11 +143,6 @@ def __init__(self,
         self._use_dispersion_correction = use_dispersion_correction
         self._interpolate_14s = interpolate_old_and_new_14s
 
-        # TODO: re-implement this at some point
-        if flatten_torsions:
-            errmsg = "Flatten torsions option is not current implemented"
-            raise ValueError(errmsg)
-
         # Sofcore options
         self._softcore_alpha = softcore_alpha
         self._check_bounds(softcore_alpha, "softcore_alpha")  # [0,1] check

openfe/protocols/openmm_rfe/equil_rfe_methods.py

@@ -786,7 +786,6 @@ def run(self, *, dry=False, verbose=True,
             softcore_LJ_v2=alchem_settings.softcore_LJ_v2,
             softcore_LJ_v2_alpha=alchem_settings.softcore_alpha,
             interpolate_old_and_new_14s=alchem_settings.interpolate_old_and_new_14s,
-            flatten_torsions=alchem_settings.flatten_torsions,
         )
 
         # 4. Create lambda schedule

openfe/protocols/openmm_rfe/equil_rfe_settings.py

@@ -73,12 +73,6 @@ class Config:
     at lambda 0 and old exceptions at lambda 1. If False they are present
     in the nonbonded force. Default False.
     """
-    flatten_torsions = False
-    """
-    Whether to scale torsion terms involving unique atoms, such that at the
-    endstate the torsion term is turned off/on depending on the state the
-    unique atoms belong to. Default False.
-    """
     explicit_charge_correction = False
     """
     Whether to explicitly account for a charge difference during the

openfe/tests/protocols/test_rfe_tokenization.py

@@ -39,7 +39,7 @@ def instance(self):
 
 class TestRelativeHybridTopologyProtocol(GufeTokenizableTestsMixin):
     cls = openmm_rfe.RelativeHybridTopologyProtocol
-    key = "RelativeHybridTopologyProtocol-3030cc1227b68412f1a10d315be63147"
+    key = "RelativeHybridTopologyProtocol-fffbf0bfbe89e15a943764474b9b3a36"
     repr = f"<{key}>"
 
     @pytest.fixture()