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from ASEWrappers import Potential, Integrator
[docs]
class SimulationSettings:
"""
args:
(int) num_step: Number of steps in the simulation
(Potential) potential : Potenial object defining the interaction potential
(Integrator) integrator : Integrator object defining how the system should be integrated through time
"""
def __init__(self, num_steps: int, potential: Potential, integrator: Integrator, ensemble: str, sample_nn: bool):
self.num_steps = num_steps
self.integrator = integrator
self.potential = potential
self.ensemble = ensemble
self.sample_nn = sample_nn
def __str__(self):
return (
f"Number of steps: {self.num_steps} fs \n"
f"Potential: {self.potential} \n"
f"Integrator: {self.integrator}\n"
f"Ensemble: {self.ensemble}\n"
f"Sample nearest neighbour: {self.sample_nn}\n"
)