Gromacs
2022.2
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#include <gromacs/mdtypes/imdmodule.h>
Extension module for GROMACS simulations.
The methods that return other interfaces can in the future return null for those interfaces that the module does not need to implement, but currently the callers are not prepared to generically handle various cases.
Public Member Functions | |
virtual IMdpOptionProvider * | mdpOptionProvider ()=0 |
Returns an interface for handling mdp input (and tpr I/O). | |
virtual IMDOutputProvider * | outputProvider ()=0 |
Returns an interface for handling output files during simulation. | |
virtual void | initForceProviders (ForceProviders *forceProviders)=0 |
Initializes force providers from this module. | |
virtual void | subscribeToSimulationSetupNotifications (MDModulesNotifiers *notifiers)=0 |
Subscribe to simulation setup notifications. | |
virtual void | subscribeToPreProcessingNotifications (MDModulesNotifiers *notifiers)=0 |
Subscribe to pre processing notifications. | |