Inheritance diagram for gmx::anonymous_namespace{colvarsMDModule.cpp}::ColvarsMDModule:

Collaboration diagram for gmx::anonymous_namespace{colvarsMDModule.cpp}::ColvarsMDModule:

Description

Colvars module.

Class that implements the colvars MDModule

Public Member Functions
	ColvarsMDModule ()=default
	Construct the colvars module.

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

void	subscribeToSimulationSetupNotifications (MDModulesNotifiers *notifiers) override
	Request to be notified. More...

IMdpOptionProvider *	mdpOptionProvider () override
	From IMDModule.

IMDOutputProvider *	outputProvider () override
	From IMDModule Colvars provide its own output.

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

Member Function Documentation

void gmx::anonymous_namespace{colvarsMDModule.cpp}::ColvarsMDModule::subscribeToPreProcessingNotifications ( MDModulesNotifiers * notifiers )

inlineoverridevirtual

Requests to be notified during pre-processing.

Parameters

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

The Colvars MDModule subscribes to these notifications:

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
Acess topology using gmx_mtop_t notification
Access MDLogger for notifications output
Access warning for for grompp warnings output
Coordinates, PBC and box for setting up the proxy

void gmx::anonymous_namespace{colvarsMDModule.cpp}::ColvarsMDModule::subscribeToSimulationSetupNotifications ( MDModulesNotifiers * notifiers )

inlineoverridevirtual

Request to be notified.

Parameters

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

The Colvars MDModule subscribes to these notifications:

the LocalAtomSetManager 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 topology of the system by taking a gmx_mtop_t * as parameter
the communicator by taking a t_commrec as parameter
the simulation time step by taking a SimulationTimeStep as a parameter
MDLogger for notifications output
the .edr filename to provide a user-defined output prefix for Colvars output files

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