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
)