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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.cpp
 This file declares helper functionality for legacy option handling for mdrun.
 
file  legacymdrunoptions.h
 This file declares helper functionality for legacy option handling for mdrun.
 
file  logging.cpp
 Implements the MD log file handling routines.
 
file  logging.h
 Declares the MD log file handling routines.
 
file  md.cpp
 Implements the integrator for normal molecular dynamics simulations.
 
file  md.h
 Declares the integrator for normal molecular dynamics simulations.
 
file  mimic.cpp
 Declares the loop for MiMiC QM/MM.
 
file  mimic.h
 Declares the loop for MiMiC QM/MM.
 
file  minimize.cpp
 This file defines integrators for energy minimization.
 
file  multisim.cpp
 Implements the multi-simulation support routines.
 
file  multisim.h
 Declares the multi-simulation support routines.
 
file  replicaexchange.cpp
 Implements the replica exchange routines.
 
file  replicaexchange.h
 Declares the routines for replica exchange.
 
file  rerun.cpp
 Implements the loop for simulation reruns.
 
file  rerun.h
 Declares the loop for simulation reruns.
 
file  runner.cpp
 Implements the MD runner routine calling all integrators.
 
file  runner.h
 Declares the routine running the inetgrators.
 
file  simulationcontext.h
 Provide ways for client code to own simulation resources.
 
file  tpi.cpp
 This file defines the integrator for test particle insertion.
 
file  mdrun.cpp
 This file implements mdrun.
 

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.