gmx::anonymous_namespace{nnpot.cpp}::NNPotMDModule Class Reference

Inheritance diagram for gmx::anonymous_namespace{nnpot.cpp}::NNPotMDModule:

Collaboration diagram for gmx::anonymous_namespace{nnpot.cpp}::NNPotMDModule:

Description

NNPot Module.

Class that implements the NNPot MDModule.

Public Member Functions
void	subscribeToPreProcessingNotifications (MDModulesNotifiers *notifier) override
	Requests to be notified during preprocessing. More...
void	subscribeToSimulationSetupNotifications (MDModulesNotifiers *notifier) override
	Requests to be notified during simulation setup. 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 *  notifier )

inlineoverridevirtual

Requests to be notified during preprocessing.

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

Implements gmx::IMDModule.

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

inlineoverridevirtual

Requests to be notified during simulation setup.

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 record by taking a const t_commrec& as parameter
• notify when atoms are redistributed by taking a const MDModulesAtomsRedistributedSignal as parameter

Implements gmx::IMDModule.

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

• src/gromacs/applied_forces/nnpot/nnpot.cpp