gmx::anonymous_namespace{fmm_mdmodule.cpp}::FmmMDModule Class Reference

Inheritance diagram for gmx::anonymous_namespace{fmm_mdmodule.cpp}::FmmMDModule:

Collaboration diagram for gmx::anonymous_namespace{fmm_mdmodule.cpp}::FmmMDModule:

Description

FMM module.

Class that implements the FMM MDModule

Public Member Functions
	FmmMDModule ()=default
	Construct the FMM module.
void	subscribeToPreProcessingNotifications (MDModulesNotifiers *notifiers) override
	Subscribes to preprocessing (grompp) stage notifications. More...
void	subscribeToSimulationSetupNotifications (MDModulesNotifiers *notifiers) override
	Subscribes to simulation setup notifications. More...
void	subscribeToSimulationRunNotifications (MDModulesNotifiers *) override
	Subscribe to simulation run notifications.
void	initForceProviders (ForceProviders *forceProviders) override
	Initializes force providers from this module.
IMdpOptionProvider *	mdpOptionProvider () override
	From IMDModule.
IMDOutputProvider *	outputProvider () override
	From IMDModule doesn't need extra output.

Member Function Documentation

void gmx::anonymous_namespace{fmm_mdmodule.cpp}::FmmMDModule::subscribeToPreProcessingNotifications ( MDModulesNotifiers *  notifiers )

inlineoverridevirtual

Subscribes to preprocessing (grompp) stage notifications.

Registers handlers needed during preprocessing. This includes:

• Setting the WarningHandler to emit preprocessing-time errors.
• Checking that the Coulomb interaction type is set to FMM.
• Validating FMM MDP settings.

Implements gmx::IMDModule.

void gmx::anonymous_namespace{fmm_mdmodule.cpp}::FmmMDModule::subscribeToSimulationSetupNotifications ( MDModulesNotifiers *  notifiers )

inlineoverridevirtual

Subscribes to simulation setup notifications.

Parameters

[in]

notifiers

Pointer to the simulation notifiers used to subscribe to setup events.

The FMM module registers for the following simulation setup notifications:

• gmx_mtop_t: Provides the topology, could be need for setting up exclusions in the FMM direct interactions.
• PbcType : Supplies periodic boundary condition type used during simulation.
• MDLogger: Provides access to the simulation logger for diagnostic or status messages.
• MDModulesDirectProvider: Indicates if FMM handles short-range coulomb interactions.

Implements gmx::IMDModule.

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The documentation for this class was generated from the following file:

• src/gromacs/fmm/fmm_mdmodule.cpp