Inheritance diagram for gmx::anonymous_namespace{electricfield.cpp}::ElectricField:

Collaboration diagram for gmx::anonymous_namespace{electricfield.cpp}::ElectricField:

Description

Describe time dependent electric field.

Class that implements a force to be evaluated in mdrun. The electric field can be pulsed and oscillating, simply oscillating, or static, in each of X,Y,Z directions.

Public Member Functions
IMdpOptionProvider *	mdpOptionProvider () override
	Returns an interface for handling mdp input (and tpr I/O).

IMDOutputProvider *	outputProvider () override
	Returns an interface for handling output files during simulation.

void	initForceProviders (ForceProviders *forceProviders) override
	Initializes force providers from this module.

void	initMdpTransform (IKeyValueTreeTransformRules *transform) override
	Initializes a transform from mdp values to sectioned options. More...

void	initMdpOptions (IOptionsContainerWithSections *options) override
	Initializes options that declare input (mdp) parameters for this module.

void	buildMdpOutput (KeyValueTreeObjectBuilder *builder) const override
	Prepares to write a flat key-value tree like an mdp file.

void	initOutput (FILE fplog, int nfile, const t_filenm fnm[], bool bAppendFiles, const gmx_output_env_t oenv) override
	Initializes file output from a simulation run. More...

void	finishOutput () override
	Finalizes output from a simulation run.

void	calculateForces (const ForceProviderInput &forceProviderInput, ForceProviderOutput *forceProviderOutput) override

void	subscribeToSimulationSetupNotifications (MDModulesNotifiers *) override
	Subscribe to simulation setup notifications.

void	subscribeToPreProcessingNotifications (MDModulesNotifiers *) override
	Subscribe to pre processing notifications.

Member Function Documentation

void gmx::anonymous_namespace{electricfield.cpp}::ElectricField::calculateForces	(	const ForceProviderInput &	forceProviderInput,
		ForceProviderOutput *	forceProviderOutput
	)

overridevirtual

Implements gmx::IForceProvider.

void gmx::anonymous_namespace{electricfield.cpp}::ElectricField::initMdpTransform ( IKeyValueTreeTransformRules * transform )

overridevirtual

Initializes a transform from mdp values to sectioned options.

The transform is specified from a flat KeyValueTreeObject that contains each mdp value as a property, to a structured key-value tree that should match the options defined in initMdpOptions().

This method may be removed once the flat mdp file is replaced with a more structure input file (that can be directly read into the internal key-value tree), and there is no longer any need for backward compatibility with old files.

Implements gmx::IMdpOptionProvider.

void gmx::anonymous_namespace{electricfield.cpp}::ElectricField::initOutput	(	FILE *	fplog,
		int	nfile,
		const t_filenm	fnm[],
		bool	bAppendFiles,
		const gmx_output_env_t *	oenv
	)

overridevirtual

Initializes file output from a simulation run.

Parameters

[in]	fplog	File pointer for log messages
[in]	nfile	Number of files
[in]	fnm	Array of filenames and properties
[in]	bAppendFiles	Whether or not we should append to files
[in]	oenv	The output environment for xvg files

Implements gmx::IMDOutputProvider.

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

src/gromacs/applied_forces/electricfield.cpp

Description

Public Member Functions

Member Function Documentation