Source code for

from abc import (
from typing import (

import numpy as np

from ..deviation import (

[docs] class ExplorationReport(ABC):
[docs] @abstractmethod def clear(self): r"""Clear the report""" pass
[docs] @abstractmethod def record( self, model_devi: DeviManager, ): r"""Record the model deviations of the trajectories Parameters ---------- model_devi : DeviManager The class which is responsible for model deviation management. Model deviations is stored as a List[Optional[np.ndarray]], where np.array is a one-dimensional array. List[np.ndarray][ii][jj] is the force model deviation of the jj-th frame of the ii-th trajectory. Model deviations can be List[None], where len(List[None]) is the number of trajectory files. """ pass
[docs] @abstractmethod def converged( self, reports, ) -> bool: r"""Check if the exploration is converged. Parameters ---------- reports Historical reports Returns ------- converged bool If the exploration is converged. """ pass
[docs] def no_candidate(self) -> bool: r"""If no candidate configuration is found""" return all([len(ii) == 0 for ii in self.get_candidate_ids()])
[docs] @abstractmethod def get_candidate_ids( self, max_nframes: Optional[int] = None, ) -> List[List[int]]: r"""Get indexes of candidate configurations Parameters ---------- max_nframes The maximal number of frames of candidates. Returns ------- idx: List[List[int]] The frame indices of candidate configurations. idx[ii][jj] is the frame index of the jj-th candidate of the ii-th trajectory. """ pass
[docs] @abstractmethod def print_header(self) -> str: r"""Print the header of report""" pass
[docs] @abstractmethod def print( self, stage_idx: int, idx_in_stage: int, iter_idx: int, ) -> str: r"""Print the report""" pass