Gromacs
2024.4
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#include <gromacs/restraint/restraintmdmodule.h>
MDModule wrapper for Restraint implementations.
Shares ownership of an object implementing the IRestraintPotential interface. Provides the IMDModule interfaces.
Public Member Functions | |
RestraintMDModule (std::unique_ptr< RestraintMDModuleImpl > restraint) | |
Constructor used by static create() method. | |
IMdpOptionProvider * | mdpOptionProvider () override |
Implement IMDModule interface. More... | |
IMDOutputProvider * | outputProvider () override |
Implement IMDModule interface. More... | |
void | initForceProviders (ForceProviders *forceProviders) override |
Implement IMDModule interface. More... | |
void | subscribeToSimulationSetupNotifications (MDModulesNotifiers *notifiers) override |
Subscribe to simulation setup notifications. | |
void | subscribeToPreProcessingNotifications (MDModulesNotifiers *notifiers) override |
Subscribe to pre processing notifications. | |
Static Public Member Functions | |
static std::unique_ptr < RestraintMDModule > | create (std::shared_ptr< gmx::IRestraintPotential > restraint, const std::vector< int > &sites) |
Wrap a restraint potential as an MDModule. More... | |
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static |
Wrap a restraint potential as an MDModule.
Consumers of the interfaces provided by an IMDModule do not extend the lifetime of the interface objects returned by mdpOptionProvider(), outputProvider(), or registered via initForceProviders(). Calling code must keep this object alive as long as those interfaces are needed (probably the duration of an MD run).
restraint | shared ownership of an object for calculating restraint forces |
sites | list of sites for the framework to pass to the restraint |
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overridevirtual |
Implement IMDModule interface.
See gmx::IMDModule::initForceProviders()
forceProviders | manager in the force record. |
Implements gmx::IMDModule.
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overridevirtual |
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overridevirtual |