unwrap¶
- mdhelper.algorithm.topology.unwrap(positions: ndarray[float], positions_old: ndarray[float], dimensions: ndarray[float], *, thresholds: float = None, images: ndarray[int] = None, in_place: bool = True) None | tuple[ndarray[float], ndarray[float], ndarray[int]] [source]¶
Globally unwraps particle positions.
- Parameters:
- positionsnumpy.ndarray
Particle positions.
Shape: \((N,\,3)\).
Reference unit: \(\mathrm{nm}\).
- positions_oldnumpy.ndarray
Previous particle positions.
Shape: \((N,\,3)\).
Reference unit: \(\mathrm{nm}\).
- dimensionsnumpy.ndarray
System dimensions.
Shape: \((3,)\).
Reference unit: \(\mathrm{nm}\).
- thresholdsfloat, keyword-only, optional
Maximum distances in each direction a particle can move before it is considered to have crossed a boundary.
Reference unit: \(\mathrm{nm}\).
- imagesnumpy.ndarray, keyword-only, optional
Current image flags (or number of boundary crossings).
Shape: \((N,\,3)\).
- in_placebool, keyword-only, default:
False
Determines whether the input array is modified in-place.
- Returns:
- positionsnumpy.ndarray
Unwrapped particle positions. Only returned if
in_place=False
.Shape: \((N,\,3)\).
Reference unit: \(\mathrm{nm}\).
- positions_oldnumpy.ndarray
Updated previous particle positions. Only returned if
in_place=False
.Shape: \((N,\,3)\).
Reference unit: \(\mathrm{nm}\).
- imagesnumpy.ndarray
Updated image flags (or number of boundary crossings). Only returned if
in_place=False
.Shape: \((N,\,3)\).