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gmx::RestraintMDModuleImpl Class Referencefinal

#include <gromacs/restraint/restraintmdmodule_impl.h>

Description

IMDModule implementation for RestraintMDModule.

Provides IMDModule interface.

Public Member Functions

 RestraintMDModuleImpl (std::shared_ptr< gmx::IRestraintPotential > restraint, const std::vector< int > &sites)
 Wrap an object implementing IRestraintPotential. More...
 
IMdpOptionProvidermdpOptionProvider ()
 Unused implementation of IMDModule aspect.
 
IMDOutputProvideroutputProvider ()
 Unused implementation of IMDModule aspect.
 
void initForceProviders (ForceProviders *forceProviders)
 Implement IMDModule interface. More...
 
 RestraintMDModuleImpl (RestraintMDModuleImpl &&) noexcept=default
 Allow moves.
 
RestraintMDModuleImploperator= (RestraintMDModuleImpl &&) noexcept=default
 

Public Attributes

std::unique_ptr
< RestraintForceProvider
forceProvider_
 handle to RestraintForceProvider implementation
 

Constructor & Destructor Documentation

gmx::RestraintMDModuleImpl::RestraintMDModuleImpl ( std::shared_ptr< gmx::IRestraintPotential restraint,
const std::vector< int > &  sites 
)

Wrap an object implementing IRestraintPotential.

Parameters
restrainthandle to restraint to wrap.
siteslist of sites for framework to process for restraint force calculator.

Member Function Documentation

void gmx::RestraintMDModuleImpl::initForceProviders ( ForceProviders forceProviders)

Implement IMDModule interface.

Parameters
forceProvidersforce module manager in the force record that will call this.

The calling code must ensure that this object stays alive as long as forceProviders needs the RestraintForceProvider, since forceProviders can't. Typically that is the duration of a do_md() call.


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