meld.system.montecarlo.TranslationMover

class meld.system.montecarlo.TranslationMover(atom_indices, move_size=0.1)[source]

Bases: meld.system.montecarlo.Mover

Translate a chain

__init__(atom_indices, move_size=0.1)[source]

Initialize a TranslationMover

Parameters
  • atom_indices (List[AtomIndex]) – atom indices to move

  • move_size (float) – standard deviation of random move in nanometers

Methods

__init__(atom_indices[, move_size])

Initialize a TranslationMover

trial(state, runner)

Perform a Metropolis trial

trial(state, runner)[source]

Perform a Metropolis trial

Parameters
  • starting_state – initial state of system

  • runner (IRunner) – runner to evaluate energies

Return type

Tuple[IState, bool]

Returns

the system state after Monte Carlo trials