gmx::RestraintMDModule Class Reference

#include <gromacs/restraint/restraintmdmodule.h>

Inheritance diagram for gmx::RestraintMDModule:

Collaboration diagram for gmx::RestraintMDModule:

Description

MDModule wrapper for Restraint implementations.

Shares ownership of an object implementing the IRestraintPotential interface. Provides the IMDModule interfaces.

Public Member Functions
	RestraintMDModule (std::unique_ptr< RestraintMDModuleImpl > restraint)
	Constructor used by static create() method.
IMdpOptionProvider *	mdpOptionProvider () override
	Implement IMDModule interface. More...
IMDOutputProvider *	outputProvider () override
	Implement IMDModule interface. More...
void	initForceProviders (ForceProviders *forceProviders) override
	Implement IMDModule interface. More...
void	subscribeToSimulationSetupNotifications (MDModulesNotifiers *notifiers) override
	Subscribe to simulation setup notifications.
void	subscribeToPreProcessingNotifications (MDModulesNotifiers *notifiers) override
	Subscribe to pre processing notifications.

Static Public Member Functions
static std::unique_ptr < RestraintMDModule >	create (std::shared_ptr< gmx::IRestraintPotential > restraint, const std::vector< int > &sites)
	Wrap a restraint potential as an MDModule. More...

Member Function Documentation

std::unique_ptr< RestraintMDModule > gmx::RestraintMDModule::create ( std::shared_ptr< gmx::IRestraintPotential >  restraint, const std::vector< int > &  sites  )

static

Wrap a restraint potential as an MDModule.

Consumers of the interfaces provided by an IMDModule do not extend the lifetime of the interface objects returned by mdpOptionProvider(), outputProvider(), or registered via initForceProviders(). Calling code must keep this object alive as long as those interfaces are needed (probably the duration of an MD run).

Parameters

restraint	shared ownership of an object for calculating restraint forces
sites	list of sites for the framework to pass to the restraint

Returns

new wrapper object sharing ownership of restraint

void gmx::RestraintMDModule::initForceProviders ( ForceProviders *  forceProviders )

overridevirtual

Implement IMDModule interface.

See gmx::IMDModule::initForceProviders()

Parameters

forceProviders

manager in the force record.

Implements gmx::IMDModule.

IMdpOptionProvider * gmx::RestraintMDModule::mdpOptionProvider ( )

overridevirtual

Implement IMDModule interface.

Unused.

Returns

nullptr.

Implements gmx::IMDModule.

IMDOutputProvider * gmx::RestraintMDModule::outputProvider ( )

overridevirtual

Implement IMDModule interface.

Unused.

Returns

nullptr.

Implements gmx::IMDModule.

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

• src/gromacs/restraint/restraintmdmodule.h
• src/gromacs/restraint/restraintmdmodule.cpp