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Set all FloatQuantity default settings to float values #1165

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Merged
mikemhenry merged 1 commit into from
Feb 26, 2025
Merged

Set all FloatQuantity default settings to float values #1165

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18 changes: 9 additions & 9 deletions openfe/protocols/openmm_utils/omm_settings.py
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Original file line number Diff line number Diff line change
Expand Up @@ -338,8 +338,8 @@ class IntegratorSettings(SettingsBaseModel):
class Config:
arbitrary_types_allowed = True

timestep: FloatQuantity['femtosecond'] = 4 * unit.femtosecond
"""Size of the simulation timestep. Default 4 * unit.femtosecond."""
timestep: FloatQuantity['femtosecond'] = 4.0 * unit.femtosecond
"""Size of the simulation timestep. Default 4.0 * unit.femtosecond."""
langevin_collision_rate: FloatQuantity['1/picosecond'] = 1.0 / unit.picosecond
"""Collision frequency. Default 1.0 / unit.pisecond."""
reassign_velocities = False
Expand All @@ -354,7 +354,7 @@ class Config:
"""
constraint_tolerance = 1e-06
"""Tolerance for the constraint solver. Default 1e-6."""
barostat_frequency: FloatQuantity['timestep'] = 25 * unit.timestep # todo: IntQuantity
barostat_frequency: FloatQuantity['timestep'] = 25.0 * unit.timestep # todo: IntQuantity
"""
Frequency at which volume scaling changes should be attempted.
Note: The barostat frequency is ignored for gas-phase simulations.
Expand Down Expand Up @@ -411,7 +411,7 @@ class Config:
Selection string for which part of the system to write coordinates for.
Default 'not water'.
"""
checkpoint_interval: FloatQuantity['picosecond'] = 250 * unit.picosecond
checkpoint_interval: FloatQuantity['picosecond'] = 250.0 * unit.picosecond
"""
Frequency to write the checkpoint file. Default 1 * unit.picosecond.
"""
Expand Down Expand Up @@ -451,7 +451,7 @@ class Config:
to visualise and further manipulate the system.
Default 'hybrid_system.pdb'.
"""
positions_write_frequency: Optional[FloatQuantity['picosecond']] = 100 * unit.picosecond
positions_write_frequency: Optional[FloatQuantity['picosecond']] = 100.0 * unit.picosecond
"""
Frequency at which positions are written to the simulation trajectory
storage file (defined by ``output_filename``).
Expand Down Expand Up @@ -548,12 +548,12 @@ class Config:
or `independent` (independently sampled lambda windows).
Default `repex`.
"""
time_per_iteration: FloatQuantity['picosecond'] = 1 * unit.picosecond
time_per_iteration: FloatQuantity['picosecond'] = 1.0 * unit.picosecond
# todo: Add validators in the protocol
"""
Simulation time between each MCMC move attempt. Default 1 * unit.picosecond.
"""
real_time_analysis_interval: Optional[FloatQuantity['picosecond']] = 250 * unit.picosecond
real_time_analysis_interval: Optional[FloatQuantity['picosecond']] = 250.0 * unit.picosecond
# todo: Add validators in the protocol
"""
Time interval at which to perform an analysis of the free energies.
Expand Down Expand Up @@ -584,7 +584,7 @@ class Config:
shown to be effective in both hydration and binding free energy benchmarks.
Default ``None``, i.e. no early termination will occur.
"""
real_time_analysis_minimum_time: FloatQuantity['picosecond'] = 500 * unit.picosecond
real_time_analysis_minimum_time: FloatQuantity['picosecond'] = 500.0 * unit.picosecond
# todo: Add validators in the protocol
"""
Simulation time which must pass before real time analysis is
Expand Down Expand Up @@ -668,7 +668,7 @@ class Config:
# reporter settings
production_trajectory_filename: Optional[str] = 'simulation.xtc'
"""Path to the storage file for analysis. Default 'simulation.xtc'."""
trajectory_write_interval: FloatQuantity['picosecond'] = 20 * unit.picosecond
trajectory_write_interval: FloatQuantity['picosecond'] = 20.0 * unit.picosecond
"""
Frequency to write the xtc file. Default 5000 * unit.timestep.
"""
Expand Down
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