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gmx::DomDecHelper Class Referencefinal

#include <gromacs/modularsimulator/domdechelper.h>

+ Inheritance diagram for gmx::DomDecHelper:
+ Collaboration diagram for gmx::DomDecHelper:

Description

Infrastructure element responsible for domain decomposition.

This encapsulates the function call to domain decomposition, which is important for performance but outside of the current scope of the modular simulator project. This relies on legacy data structures for the state and the topology.

This element does not implement the ISimulatorElement interface, as the Simulator is calling it explicitly between task queue population steps. This allows elements to be aware of any changes before deciding what functionality they need to run.

Public Member Functions

 DomDecHelper (bool isVerbose, int verbosePrintInterval, StatePropagatorData *statePropagatorData, FreeEnergyPerturbationElement *freeEnergyPerturbationElement, TopologyHolder *topologyHolder, CheckBondedInteractionsCallbackPtr checkBondedInteractionsCallback, int nstglobalcomm, FILE *fplog, t_commrec *cr, const MDLogger &mdlog, Constraints *constr, t_inputrec *inputrec, MDAtoms *mdAtoms, t_nrnb *nrnb, gmx_wallcycle *wcycle, t_forcerec *fr, gmx_vsite_t *vsite, ImdSession *imdSession, pull_t *pull_work)
 Constructor.
 
void run (Step step, Time time)
 Run domain decomposition. More...
 
void setup ()
 The initial domain decomposition partitioning. More...
 

Member Function Documentation

void gmx::DomDecHelper::run ( Step  step,
Time  time 
)

Run domain decomposition.

Does domain decomposition partitioning at neighbor searching steps

Parameters
stepThe step number
timeThe time
void gmx::DomDecHelper::setup ( )

The initial domain decomposition partitioning.


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