Inheritance diagram for gmx::anonymous_namespace{densityfitting.cpp}::DensityFitting:

Collaboration diagram for gmx::anonymous_namespace{densityfitting.cpp}::DensityFitting:

Description

Density fitting.

Class that implements the density fitting forces and potential

Public Member Functions
	DensityFitting ()=default
	Construct the density fitting module.

void	subscribeToPreProcessingNotifications (MDModulesNotifiers *notifiers) override
	Request to be notified during pre-processing. More...

void	subscribeToSimulationSetupNotifications (MDModulesNotifiers *notifiers) override
	Request to be notified. The density fitting code subscribes to these notifications: More...

IMdpOptionProvider *	mdpOptionProvider () override
	From IMDModule.

void	initForceProviders (ForceProviders *forceProviders) override
	Add this module to the force providers if active.

IMDOutputProvider *	outputProvider () override
	This MDModule provides its own output.

void	constructLocalAtomSet (LocalAtomSetManager *localAtomSetManager)
	Set up the local atom sets that are used by this module. More...

void	setEnergyOutputRequest (MDModulesEnergyOutputToDensityFittingRequestChecker *energyOutputRequest)
	Request energy output to energy file during simulation.

Member Function Documentation

void gmx::anonymous_namespace{densityfitting.cpp}::DensityFitting::constructLocalAtomSet ( LocalAtomSetManager * localAtomSetManager )

inline

Set up the local atom sets that are used by this module.

Note: When density fitting is set up with MDModulesNotifier in the constructor, this function is called back.

Parameters

[in] localAtomSetManager the manager to add local atom sets.

void gmx::anonymous_namespace{densityfitting.cpp}::DensityFitting::subscribeToPreProcessingNotifications ( MDModulesNotifiers * notifiers )

inlineoverridevirtual

Request to be notified during pre-processing.

Parameters

[in] notifiers allows the module to subscribe to notifications from MDModules.

The density fitting code subscribes to these notifications:

setting atom group indices in the densityFittingOptions_ from an index group string by taking a parmeter const IndexGroupsAndNames &
storing its internal parameters in a tpr file by writing to a key-value-tree during pre-processing by a function taking a KeyValueTreeObjectBuilder as parameter

void gmx::anonymous_namespace{densityfitting.cpp}::DensityFitting::subscribeToSimulationSetupNotifications ( MDModulesNotifiers * notifiers )

inlineoverridevirtual

Request to be notified. The density fitting code subscribes to these notifications:

reading its internal parameters from a key-value-tree during simulation setup by taking a const KeyValueTreeObject & parameter
constructing local atom sets in the simulation parameter setup by taking a LocalAtomSetManager * as parameter
the type of periodic boundary conditions that are used by taking a PeriodicBoundaryConditionType as parameter
the writing of checkpoint data by taking a MDModulesWriteCheckpointData as parameter
the reading of checkpoint data by taking a MDModulesCheckpointReadingDataOnMain as parameter
the broadcasting of checkpoint data by taking MDModulesCheckpointReadingBroadcast as parameter

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