Implementation of mdrun

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

simulationCommunicator

Handle to communication data structure.