Package csb :: Package statistics :: Package samplers :: Package mc :: Module neqsteppropagator

Module neqsteppropagator

Propagator class employing stepwise trajectories as used in the NCMC algorithm (Nilmeier et al., "Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation", PNAS 2011)

Classes
	AbstractHeatWorkJacobianLogger Abstract class defining the interface for objects keeping track of and accumulating heat, work and the Jacobian during a nonequilibrium trajectory.
	AbstractMCPropagation System propagation by some MC algorithm.
	AbstractMDPropagation System propagation by some MD algorithm
	AbstractPerturbation Describes an abstract system perturbation
	AbstractPerturbationParam Subclasses hold informations required for different kinds of system perturbation
	AbstractPropagation Describes an abstract system propagation
	AbstractPropagationParam Subclasses hold informations required for different kinds of system propagation
	AbstractStepStatistics Abstract class defining a minimal interface for objects allowing to store statistics of what happens in Step instances.
	AbstractSystemInfo Subclasses hold all information describing a current system setup (Hamiltonian, boundaries, ...)
	DummyStepStatistics
	HMCPropagation System propagation by HMC
	HMCPropagationParam Holds all required information for propagating a system by HMC.
	HamiltonianSysInfo Holds information describing a system by its Hamiltonian only.
	MDParam Holds all required information for calculating a MD trajectory.
	MDPropagationParam
	NonequilibriumStepPropagator Propagator class which propagates a system using NCMC-like stepwise trajectories
	NonequilibriumTrajectory Trajectory holding additional information about energy difference the Jacobian.
	PerturbationResult Instances hold the result of a perturbation.
	PlainMDPropagation System propagation by plain, microcanonical MD
	PlainMDPropagationParam Holds all required information for propagating a system by MD.
	Protocol Describes a stepwise protocol as in Nilmeier et al.
	ReducedHamiltonian Describes a reduced Hamiltonian (Hamiltonian, its position gradient and the system temperature)
	ReducedHamiltonianPerturbation System perturbation by changing the reduced Hamiltonian
	Step Defines a step in an NCMC-like stepwise protocol.
	TrivialHeatWorkJacobianLogger

Variables
	__package__ = `'csb.statistics.samplers.mc'`