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Backport fix from PR #39 #40

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Merged
lohedges merged 1 commit into from
Aug 5, 2026
Merged

Backport fix from PR #39 #40

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10 changes: 8 additions & 2 deletions src/loch/_sampler.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1134,13 +1134,19 @@ def delete_waters(self, context: _openmm.Context) -> None:
"""
Delete any waters within the GCMC sphere. (Convert to ghosts.)

This does nothing when there is no sphere.

Parameters
----------

context: openmm.Context
The OpenMM context to use.
"""

# There is no sphere to empty.
if self._reference is None:
return

# Set the NonBondedForce(s).
self._set_nonbonded_forces(context)

Expand All @@ -1162,7 +1168,7 @@ def delete_waters(self, context: _openmm.Context) -> None:
self._kernels["deletion"](
_np.int32(self._num_waters),
self._deletion_candidates,
self._backend.to_gpu(target.astype(_np.float32)),
target,
_np.float32(self._radius.value()),
self._gpu_position,
self._gpu_water_idx,
Expand Down Expand Up @@ -1259,7 +1265,7 @@ def num_waters(self, context=None) -> int:
self._kernels["deletion"](
_np.int32(self._num_waters),
self._deletion_candidates,
self._backend.to_gpu(target.astype(_np.float32)),
target,
_np.float32(self._radius.value()),
self._gpu_position,
self._gpu_water_idx,
Expand Down