Description

NNPot Module.

Class that implements the NNPot MDModule.

Public Member Functions
void	subscribeToPreProcessingNotifications (MDModulesNotifiers *notifiers) override
	Requests to be notified during preprocessing. More...

void	subscribeToSimulationSetupNotifications (MDModulesNotifiers *notifiers) override
	Requests to be notified during simulation setup. More...

void	subscribeToSimulationRunNotifications (MDModulesNotifiers *notifiers) override
	Requests to be notified during the simulation. More...

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

IMdpOptionProvider *	mdpOptionProvider () override
	From IMDModule.

IMDOutputProvider *	outputProvider () override
	From IMDModule NNPot doesn't need extra output.

Member Function Documentation

void gmx::anonymous_namespace{nnpot.cpp}::NNPotMDModule::subscribeToPreProcessingNotifications ( MDModulesNotifiers * notifiers )

inlineoverridevirtual

Requests to be notified during preprocessing.

Parameters

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

NNPot module subscribes to the following notifications:

the atom groups and their names specified in the index file (to specify NN input) by taking a const IndexGroupsAndNames& as parameter
the topology of the system, which has to be modified (to remove classical interactions) by taking a gmx_mtop_t* as parameter
writing the module parameters to the KVT for storage in the .tpr file by taking a KeyValueTreeObjectBuilder as parameter
access the MDLogger to log messages by taking a const MDLogger& as parameter
access the WarningHandler to output warnings by taking a WarningHandler* as parameter

void gmx::anonymous_namespace{nnpot.cpp}::NNPotMDModule::subscribeToSimulationRunNotifications ( MDModulesNotifiers * notifiers )

inlineoverridevirtual

Requests to be notified during the simulation.

Parameters

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

NNPot module subscribes to the following notifications:

notify when atoms are redistributed by taking a const MDModulesAtomsRedistributedSignal as parameter

void gmx::anonymous_namespace{nnpot.cpp}::NNPotMDModule::subscribeToSimulationSetupNotifications ( MDModulesNotifiers * notifiers )

inlineoverridevirtual

Requests to be notified during simulation setup.

Parameters

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

NNPot module subscribes to the following notifications:

the topology of the system by taking a const gmx_mtop_t& as parameter
the local atom set manager to construct local atom sets for NN input and its complement by taking a LocalAtomSetManager* as parameter
reading the module parameters from the KVT by taking a const KeyValueTreeObject& as parameter
the PBC type by taking a PbcType as parameter
access the MDLogger to log messages by taking a const MDLogger& as parameter
access the communication object by taking a const MpiComm& as parameter

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