import json
from typing import (
List,
Optional,
)
[docs]
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
[docs]
def to_str(
self,
) -> str:
return json.dumps(self, default=lambda o: o.__dict__, sort_keys=True, indent=4)