Source code for dpgen2.op.md_settings

import json
from typing import (
    List,
    Optional,
)




class MDSettings:
    def __init__(
        self,
        ens: str,
        dt: float,
        nsteps: int,
        trj_freq: int,
        temps: Optional[List[float]] = None,
        press: Optional[List[float]] = None,
        tau_t: float = 0.1,
        tau_p: float = 0.5,
        pka_e: Optional[float] = None,
        neidelay: Optional[int] = None,
        no_pbc: bool = False,
        use_clusters: bool = False,
        relative_epsilon: Optional[float] = None,
        relative_v_epsilon: Optional[float] = None,
        ele_temp_f: Optional[float] = None,
        ele_temp_a: Optional[float] = None,
    ) -> None:
        self.ens = ens
        self.temps = temps
        self.press = press
        self.dt = dt
        self.nsteps = nsteps
        self.trj_freq = (trj_freq,)
        self.pka_e = pka_e
        self.neidelay = neidelay
        self.no_pbc = no_pbc
        self.tau_t = tau_t
        self.tau_p = tau_p
        self.use_clusters = use_clusters
        self.relative_epsilon = relative_epsilon
        self.relative_v_epsilon = relative_v_epsilon
        self.ele_temp_f = ele_temp_f
        self.ele_temp_a = ele_temp_a



    def to_str(
        self,
    ) -> str:
        return json.dumps(self, default=lambda o: o.__dict__, sort_keys=True, indent=4)