openmmtools.mcmc.MCRotationMove¶
- class openmmtools.mcmc.MCRotationMove(**kwargs)[source]¶
A metropolized move that randomly rotate a subset of atoms.
- Parameters:
- atom_subsetslice or list of int, optional
If specified, the move is applied only to those atoms specified by these indices. If None, the move is applied to all atoms (default is None).
See also
- Attributes:
- n_acceptedint
The number of proposals accepted.
- n_proposedint
The total number of attempted moves.
- atom_subset
Methods
apply
(thermodynamic_state, sampler_state[, ...])Apply a metropolized move to the sampler state.
generate_random_rotation_matrix
()Return a random 3x3 rotation matrix.
rotate_positions
(positions)Return the positions after applying a random rotation to them.
Methods
__init__
(**kwargs)apply
(thermodynamic_state, sampler_state[, ...])Apply a metropolized move to the sampler state.
generate_random_rotation_matrix
()Return a random 3x3 rotation matrix.
rotate_positions
(positions)Return the positions after applying a random rotation to them.
Attributes
context_cache
statistics
The acceptance statistics as a dictionary.