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+ Collaboration diagram for Implementation of mdrun:

Description

This module contains code that implements mdrun.

Namespaces

 gmx
 Generic GROMACS namespace.
 

Classes

class  gmx::Mdrunner
 Runner object for supporting setup and execution of mdrun. More...
 
class  gmx::MdrunnerBuilder
 Build a gmx::Mdrunner. More...
 
class  gmx::SimulationContext
 Simulation environment and configuration. More...
 

Functions

SimulationContext gmx::createSimulationContext (t_commrec *simulationCommunicator)
 Get ownership of a new SimulationContext object. More...
 

Files

file  legacymdrunoptions.h
 This file declares helper functionality for legacy option handling for mdrun.
 
file  logging.h
 Declares the MD log file handling routines.
 
file  multisim.h
 Declares the multi-simulation support routines.
 
file  replicaexchange.h
 Declares the routines for replica exchange.
 
file  runner.h
 Declares the routine running the inetgrators.
 
file  simulationcontext.h
 Provide ways for client code to own simulation resources.
 

Function Documentation

SimulationContext gmx::createSimulationContext ( t_commrec *  simulationCommunicator)

Get ownership of a new SimulationContext object.

A client must share ownership of some resources and transfer ownership of other resources to create or configure the context. The simulation may in turn consume or borrow some resources from the context. This is a new framework that will evolve in the contexts of https://redmine.gromacs.org/issues/2375 https://redmine.gromacs.org/issues/2587 https://redmine.gromacs.org/issues/2605

Ownership is returned as a smart pointer because ownership or reference may need to be transferred through higher level code or maintained as a heap object, and there is not yet a public interface, wrapper, or separate handle object.

This call signature sets all parameters processed by the command-line client code. Additional call signatures can allow implementation-specified default values or newer initialization interfaces.

Parameters
simulationCommunicatorHandle to communication data structure.