Source code for prolint.config.units

"""Unit conversion and simulation parameters.

This module provides unit conversion factors and simulation parameter
containers for ProLint calculations.
"""

from enum import Enum
from dataclasses import dataclass, field



[docs]
class UnitConversionFactor(Enum):
    """Conversion factors from time units to seconds.

    Each member's value represents the unit in seconds.

    Attributes
    ----------
    fs : float
        Femtoseconds (1e-15 s).
    ps : float
        Picoseconds (1e-12 s).
    ns : float
        Nanoseconds (1e-9 s).
    us : float
        Microseconds (1e-6 s).
    ms : float
        Milliseconds (1e-3 s).
    s : float
        Seconds (1.0 s).
    """


[docs]
    fs = 1e-15


[docs]
    ps = 1e-12


[docs]
    ns = 1e-9


[docs]
    us = 1e-6


[docs]
    ms = 1e-3


[docs]
    s = 1.0




@dataclass(frozen=True)

[docs]
class SimulationParams:
    """Simulation parameters for contact calculations.

    Attributes
    ----------
    units : str
        Time units for output (default: "us").
    normalizer : str
        Normalization method (default: "actual_time").
    unit_conversion_factor : float
        Factor to convert trajectory time to output units.
    norm_factor : float
        Normalization factor for contact durations.
    """


[docs]
    units: str = "us"


[docs]
    normalizer: str = "actual_time"


[docs]
    unit_conversion_factor: float = field(
        default_factory=lambda: UnitConversionFactor.ps.value
        / UnitConversionFactor.us.value
    )


[docs]
    norm_factor: float = 1.0




# Legacy dict for backward compatibility

[docs]
DEFAULT_SIM_PARAMS = {
    "units": "us",
    "normalizer": "actual_time",
    "unit_conversion_factor": UnitConversionFactor.ps.value
    / UnitConversionFactor.us.value,
    "norm_factor": 1,
}