Package etomica.integrator.mcmove

Defines Monte Carlo trial moves that are used by the IntegratorMC class.

See:
Description

Interface Summary

MCMoveStepDependent

Class Summary

MCMove	Parent class for all elementary Monte Carlo move classes, as used by IntegratorMC class.
MCMoveAtom	Standard Monte Carlo atom-displacement trial move.
MCMoveBox	MCMove parent class for moves that operate on a single Box.
MCMoveBoxStep	MCMove parent class for moves that have a step size and operate on a single Box.
MCMoveDimer	Standard Monte Carlo atom-displacement trial move.
MCMoveDimerRotate	Standard Monte Carlo atom-displacement trial move.
MCMoveEvent
MCMoveEventManager
MCMoveInsertDelete	Elementary Monte Carlo move in which a molecule of a specified species is inserted into or removed from a box.
MCMoveManager
MCMoveMolecule	Standard Monte Carlo molecule-displacement trial move.
MCMoveMoleculeExchange	Performs a trial that results in the exchange of a molecule from one box to another.
MCMoveRotate	Performs a rotation of an atom (not a molecule) that has an orientation coordinate.
MCMoveRotateMolecule3D
MCMoveSemigrand	Basic Monte Carlo move for semigrand-ensemble simulations.
MCMoveStep
MCMoveStepTracker	This Class tracks acceptance statistics for an MCMove and also manages the move's step size.
MCMoveSwapConfiguration	Basic MCMove for swapping coordinates of atoms in two boxes.
MCMoveSwapConfiguration.SwapFactory
MCMoveTracker	This class is responsible for tracking acceptance statistics for an MCMove.
MCMoveTrialCompletedEvent
MCMoveTrialInitiatedEvent
MCMoveVolume	Standard Monte Carlo volume-change move for simulations in the NPT ensemble.
MCMoveVolumeExchange	Elementary Monte Carlo trial that exchanges volume between two boxs.

Package etomica.integrator.mcmove Description

Defines Monte Carlo trial moves that are used by the IntegratorMC class. Subclasses of MCMove perform specific trial moves that together define the statistical mechanical ensemble and Monte Carlo algorithm used to sample atomic configurations. The MCMove subclasses provide appropriate information needed for IntegratorMC to calculate and apply acceptance probabilities according to the Metropolis (or another) algorithm.

To use these classes, add instances of them to the governing instance of IntegratorMC. With each call to doStep, the Integrator selects one of the added MCMoves at random, performs the trial, and decides acceptance. The MCMove is notified of the outcome of the acceptance decision.

The likelihood of selection of a given MCMove (relative to the others added to the Integrator) may be adjusted.