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