The Metropolis-Hastings mover is the core of the canonical sampling framework in Rosetta. A call to apply of this mover performs a trajectory of a (canonical) Monte Carlo simulation. This can be used to estimate the thermodynamic distribution of conformational states for a given score function. See the Metropolisâ€“Hastings algorithm page on Wikipedia for more information.
The move set for the monte-carlo simulation is defined by adding instances of various ThermodynamicMovers (a special case of the general Mover) to the MetropolisHastingsMover before the simulation commences. The probability that any given move will be chosen during the simulation can be controlled using the sampling_weight parameter. The sampling weights for all movers are automatically normalized to 1. ThermodynamicMovers specify additional behavior on top of normal movers:
Only a limited subset of movers currently fulfill these requirements and are subclasses of ThermodynamicMover. They include:
A set of Plug-ins (TemperatureController) allow to access various types of sampling schemes:
ThermodynamicObservers are plug-ins that support recording of trajectories and other statistics over the course of a simulation. ThermodynamicObservers are Mover subclasses, and have a subset of the additional behaviors:
There are a number of ThermodynamicObservers:
TrajectoryRecorder --- write snapshots to file
MetricRecorder -- record selected torsion angles (currently) and other numerical features (in the future) to a tab delimited text file