torch_sim.optimizers.cell_filters

Cell filters for optimization algorithms.

This module provides filter functions that can be applied to optimization algorithms to handle different types of cell optimization constraints and parameterizations. Filters encapsulate the logic for computing cell forces and updating cell parameters during optimization.

Functions

compute_cell_forces	Compute cell forces for both unit and frechet methods.
deform_grad	Compute deformation gradient between current and reference cells.
frechet_cell_filter_init	Initialize Frechet cell filter state.
frechet_cell_step	Update cell using frechet approach.
get_cell_filter	Resolve cell filter into a tuple of init and update functions.
unit_cell_filter_init	Initialize unit cell filter state.
unit_cell_step	Update cell using unit cell approach.

Classes

CELL_FILTER_REGISTRY	dict() -> new empty dictionary dict(mapping) -> new dictionary initialized from a mapping object's (key, value) pairs dict(iterable) -> new dictionary initialized as if via: d = {} for k, v in iterable: d[k] = v dict(**kwargs) -> new dictionary initialized with the name=value pairs in the keyword argument list. For example: dict(one=1, two=2).
CellFilter	Enumeration of the cell filters.
CellFireState	State class for FIRE optimization with cell optimization.
CellOptimState	State class for cell optimization.