Source code for clease.datastructures.mc_step

from typing import Dict, Any
import attr
from clease.jsonio import AttrSavable, jsonable
from .system_changes import SystemChanges

__all__ = ("MCStep",)

def _compare_moves(move1: SystemChanges, move2: SystemChanges) -> bool:
    """Helper function to compare equality between system changes."""
    if len(move1) != len(move2):
        return False
    for change1, change2 in zip(move1, move2):
        if change1 != change2:
            return False
    return True

[docs]@jsonable("mc_step") @attr.define(eq=True, slots=True) class MCStep(AttrSavable): """Container with information about a single MC step. No validation checks are made in this class for performance reasons. """ step: int = attr.field() energy: float = attr.field() move_accepted: bool = attr.field() # last_move may be a tuple or list for example, so ensure we can compare them last_move: SystemChanges = attr.field( eq=attr.cmp_using(eq=_compare_moves, require_same_type=False) ) # Optional extra information an MC object may choose to pass along. # Is not included in equality comparison. other: Dict[str, Any] = attr.field(default=attr.Factory(dict), eq=False) @property def move_rejected(self) -> bool: return not self.move_accepted