modularsimulator Directory Reference

Directory dependency graph for modularsimulator:

Files
file	andersentemperaturecoupling.cpp
	Defines Andersen temperature coupling for the modular simulator.
file	andersentemperaturecoupling.h
	Declares Andersen temperature coupling for the modular simulator.
file	checkpointhelper.cpp
	Defines the checkpoint helper for the modular simulator.
file	checkpointhelper.h
	Declares the checkpoint helper for the modular simulator.
file	compositesimulatorelement.cpp
	Defines the composite element for the modular simulator.
file	compositesimulatorelement.h
	Declares the composite element for the modular simulator.
file	computeglobalselement.cpp
	Defines the global reduction element for the modular simulator.
file	computeglobalselement.h
	Declares the global reduction element for the modular simulator.
file	constraintelement.cpp
	Defines the constraint element for the modular simulator.
file	constraintelement.h
	Declares the constraint element for the modular simulator.
file	domdechelper.cpp
	Defines the domain decomposition helper for the modular simulator.
file	domdechelper.h
	Declares the domain decomposition helper for the modular simulator.
file	energydata.cpp
	Defines the microstate for the modular simulator.
file	energydata.h
	Declares the energy element for the modular simulator.
file	expandedensembleelement.cpp
	Defines the expanded ensemble element for the modular simulator.
file	expandedensembleelement.h
	Declares the expanded ensemble element for the modular simulator.
file	firstorderpressurecoupling.cpp
	Defines the element performing first-order pressure coupling for the modular simulator.
file	firstorderpressurecoupling.h
	Declares the element performing first-order pressure coupling for the modular simulator.
file	forceelement.cpp
	Defines the force element for the modular simulator.
file	forceelement.h
	Declares the force element for the modular simulator.
file	freeenergyperturbationdata.cpp
	Defines the free energy perturbation element for the modular simulator.
file	freeenergyperturbationdata.h
	Declares the free energy perturbation element for the modular simulator.
file	modularsimulator.cpp
	Defines the modular simulator.
file	modularsimulator.h
	Provides the modular simulator.
file	modularsimulatorinterfaces.h
	Declares the main interfaces used by the modular simulator.
file	mttk.cpp
	Defines classes related to MTTK pressure coupling.
file	mttk.h
	Declares classes related to MTTK pressure coupling.
file	nosehooverchains.cpp
	Defines classes related to Nose-Hoover chains for the modular simulator.
file	nosehooverchains.h
	Declares classes related to Nose-Hoover chains for the modular simulator.
file	parrinellorahmanbarostat.cpp
	Defines the Parrinello-Rahman barostat for the modular simulator.
file	parrinellorahmanbarostat.h
	Declares the Parrinello-Rahman barostat for the modular simulator.
file	pmeloadbalancehelper.cpp
	Declares the PME load balancing helper for the modular simulator.
file	pmeloadbalancehelper.h
	Declares the PME load balancing helper for the modular simulator.
file	propagator.cpp
	Defines the propagator element for the modular simulator.
file	propagator.h
	Declares the propagator element for the modular simulator.
file	pullelement.cpp
	Defines the pull element for the modular simulator.
file	pullelement.h
	Declares the pull element for the modular simulator.
file	referencetemperaturemanager.cpp
	Defines the a helper struct managing reference temperature changes.
file	referencetemperaturemanager.h
	Declares the a helper struct managing reference temperature changes.
file	signallers.cpp
	Defines the signallers for the modular simulator.
file	signallers.h
	Declares the signallers for the modular simulator.
file	simulatoralgorithm.cpp
	Defines the modular simulator algorithm.
file	simulatoralgorithm.h
	Provides the modular simulator algorithm.
file	statepropagatordata.cpp
	Defines the state for the modular simulator.
file	statepropagatordata.h
	Declares the state for the modular simulator.
file	topologyholder.cpp
	Defines the topology class for the modular simulator.
file	topologyholder.h
	Declares the topology class for the modular simulator.
file	trajectoryelement.cpp
	Defines the trajectory element for the modular simulator.
file	trajectoryelement.h
	Declares the trajectory element for the modular simulator.
file	trotterhelperfunctions.h
	Defines helper functions used by the Trotter decomposition algorithms (Nose-Hoover chains, MTTK)
file	velocityscalingtemperaturecoupling.cpp
	Defines a velocity-scaling temperature coupling element for the modular simulator.
file	velocityscalingtemperaturecoupling.h
	Declares a velocity-scaling temperature coupling element for the modular simulator.