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Rename hrex rbfe entry point function
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Clarify that this is a 2-step hybrid of bisection followed by hrex
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mcwitt committed Aug 18, 2023
1 parent 9a90271 commit e44f5b1
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Showing 3 changed files with 7 additions and 7 deletions.
4 changes: 2 additions & 2 deletions tests/hrex/test_hrex_alchemical.py
Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,7 @@
import pytest

from timemachine.fe.free_energy import HostConfig, MDParams
from timemachine.fe.rbfe import estimate_relative_free_energy_hrex
from timemachine.fe.rbfe import estimate_relative_free_energy_bisection_hrex
from timemachine.ff import Forcefield
from timemachine.md import builders
from timemachine.testsystems.relative import get_hif2a_ligand_pair_single_topology
Expand All @@ -32,7 +32,7 @@ def test_hrex_rbfe_hif2a(host: Optional[str]):
box += np.diag([0.1, 0.1, 0.1]) # remove any possible clashes
host_config = HostConfig(host_sys, host_conf, box, host_conf.shape[0])

result = estimate_relative_free_energy_hrex(
result = estimate_relative_free_energy_bisection_hrex(
mol_a,
mol_b,
core,
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8 changes: 4 additions & 4 deletions tests/test_relative_free_energy.py
Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@
DEFAULT_MD_PARAMS,
estimate_relative_free_energy,
estimate_relative_free_energy_bisection,
estimate_relative_free_energy_hrex,
estimate_relative_free_energy_bisection_hrex,
run_solvent,
run_vacuum,
)
Expand Down Expand Up @@ -154,7 +154,7 @@ def check_pair_bar_result(res: PairBarResult):
[
estimate_relative_free_energy,
estimate_relative_free_energy_bisection,
estimate_relative_free_energy_hrex,
estimate_relative_free_energy_bisection_hrex,
],
)
def test_run_hif2a_test_system(estimate_relative_free_energy_fn):
Expand Down Expand Up @@ -183,7 +183,7 @@ def test_run_hif2a_test_system(estimate_relative_free_energy_fn):
estimate_relative_free_energy,
estimate_relative_free_energy_bisection,
pytest.param(
estimate_relative_free_energy_hrex,
estimate_relative_free_energy_bisection_hrex,
marks=pytest.mark.xfail(
reason="lambda window trajectories are not individually reproducible given InitialState due to mixing"
),
Expand Down Expand Up @@ -415,4 +415,4 @@ def test_estimate_free_energy_bisection_invalid_args():
# toggling the pytest marker
test_run_hif2a_test_system(estimate_relative_free_energy)
test_run_hif2a_test_system(estimate_relative_free_energy_bisection)
test_run_hif2a_test_system(estimate_relative_free_energy_hrex)
test_run_hif2a_test_system(estimate_relative_free_energy_bisection_hrex)
2 changes: 1 addition & 1 deletion timemachine/fe/rbfe.py
Original file line number Diff line number Diff line change
Expand Up @@ -585,7 +585,7 @@ def estimate_relative_free_energy_bisection(
raise err


def estimate_relative_free_energy_hrex(
def estimate_relative_free_energy_bisection_hrex(
mol_a: Chem.rdchem.Mol,
mol_b: Chem.rdchem.Mol,
core: NDArray,
Expand Down

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