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gmx::RestraintMDModule Class Referencefinal

#include <gromacs/restraint/restraintmdmodule.h>

+ Inheritance diagram for gmx::RestraintMDModule:
+ Collaboration diagram for gmx::RestraintMDModule:

Description

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.
 
IMdpOptionProvidermdpOptionProvider () override
 Implement IMDModule interface. More...
 
IMDOutputProvideroutputProvider () override
 Implement IMDModule interface. More...
 
void initForceProviders (ForceProviders *forceProviders) override
 Implement IMDModule interface. More...
 

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...
 

Member Function Documentation

std::unique_ptr< RestraintMDModule > gmx::RestraintMDModule::create ( std::shared_ptr< gmx::IRestraintPotential restraint,
const std::vector< int > &  sites 
)
static

Wrap a restraint potential as an MDModule.

Parameters
restraintshared ownership of an object for calculating restraint forces.
Returns
new wrapper object sharing ownership of restraint.

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).

Parameters
restrainthandle to object to wrap
siteslist of sites for the framework to pass to the restraint
void gmx::RestraintMDModule::initForceProviders ( ForceProviders forceProviders)
overridevirtual

Implement IMDModule interface.

See gmx::IMDModule::initForceProviders()

Parameters
forceProvidersmanager in the force record.

Implements gmx::IMDModule.

IMdpOptionProvider * gmx::RestraintMDModule::mdpOptionProvider ( )
overridevirtual

Implement IMDModule interface.

Unused.

Returns
nullptr.

Implements gmx::IMDModule.

IMDOutputProvider * gmx::RestraintMDModule::outputProvider ( )
overridevirtual

Implement IMDModule interface.

Unused.

Returns
nullptr.

Implements gmx::IMDModule.


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