Module MDTypes

Collaboration diagram for Module MDTypes:

Description

A brief description for Module MDTypes.

Classes
class	gmx::IForceProvider
	Interface for a component that provides forces during MD. More...
class	gmx::ForceProviders
	Evaluates forces from a collection of gmx::IForceProvider. More...
class	gmx::IMDModule
	Extension module for GROMACS simulations. More...
class	gmx::IMDOutputProvider
	Interface for handling additional output files during a simulation. More...
class	gmx::IMdpOptionProvider
	Interface for handling mdp/tpr input to a mdrun module. More...
class	gmx::ObservablesReducer
	Manage reduction of observables for registered subscribers. More...

Files
file	awh_correlation_history.h
	Contains datatypes and function declarations needed by AWH to have its force correlation data checkpointed.
file	awh_history.h
	Contains datatypes and function declarations needed by AWH to have its data checkpointed.
file	awh_params.h
	Declares AWH parameter data types.
file	checkpointdata.cpp
	Defines the checkpoint data structure for the modular simulator.
file	checkpointdata.h
	Provides the checkpoint data structure for the modular simulator.
file	energyhistory.h
	This file contains datatypes for energy statistics history.
file	forcebuffers.cpp
	Implements the ForceBuffers class.
file	forcebuffers.h
	This file contains the definition of a container for force buffers.
file	forceoutput.h
	This file contains the definition of a container for force and virial output.
file	group.cpp
	Implements classes from group.h.
file	iforceprovider.cpp
	Implements classes from iforceprovider.h.
file	iforceprovider.h
	Declares gmx::IForceProvider and ForceProviders.
file	imdmodule.h
	Declares gmx::IMDModule.
file	imdoutputprovider.h
	Declares gmx::IMDOutputProvider.
file	imdpoptionprovider.h
	Declares gmx::IMdpOptionProvider.
file	locality.h
	Defines atom and atom interaction locality enums.
file	mdrunoptions.h
	This file declares helper functionality for legacy option handling for mdrun.
file	observableshistory.h
	This file contains the definition of a container for history data for simulation observables.
file	observablesreducer.cpp
	Defines gmx::ObservablesReducer and its builder.
file	observablesreducer.h
	Declares gmx::ObservablesReducer and builder.
file	pull_params.h
	This file contains datatypes for the mdp options used by the pull code.
file	pullhistory.h
	This file contains datatypes for pull statistics history.
file	state.h
	This file contains the definition of the microstate of the simulated system.
file	state_propagator_data_gpu.h
	Declaration of interfaces for GPU state data propagator object.
file	state_propagator_data_gpu_impl.cpp
	The CPU stub for the state propagator data class.
file	state_propagator_data_gpu_impl.h
	Declaration of low-level functions and fields of GPU state propagator object.
file	state_propagator_data_gpu_impl_gpu.cpp
	Definitions of interfaces for GPU state data propagator object.
file	enerdata.cpp
	Tests for the ForeignLambdaTerms class.
file	forcebuffers.cpp
	Tests for the ForceBuffers and ForceBuffersView classes.
file	multipletimestepping.cpp
	Tests for the MultipleTimeStepping class and stand-alone functions.
file	observablesreducer.cpp
	Tests for ObservablesReducer.
file	threaded_force_buffer.cpp
	This file defines the implementation of ThreadForceBuffer and ThreadedForceBuffer.
file	threaded_force_buffer.h
	This file contains the declaration of ThreadForceBuffer and ThreadedForceBuffer.
file	md_enums.h
	Declares enumerated types used throughout the code.