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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

SimulationInputHandle gmx::makeSimulationInput (const LegacyMdrunOptions &options)
 Direct the construction of a SimulationInput. 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  md.cpp
 Implements the integrator for normal molecular dynamics simulations.
 
file  mdmodules.h
 Declares gmx::MDModules.
 
file  mimic.cpp
 Declares the loop for MiMiC QM/MM.
 
file  minimize.cpp
 This file defines integrators for energy minimization.
 
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  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  simulationinput.h
 Utilities for interacting with SimulationInput.
 
file  simulationinputhandle.h
 Public interface for SimulationInput facilities.
 
file  simulatorbuilder.cpp
 Defines the simulator builder for mdrun.
 
file  tpi.cpp
 This file defines the integrator for test particle insertion.
 
file  mdrun.cpp
 This file implements mdrun.
 
file  mdrun_main.h
 This file declares C-style entrypoints for mdrun.
 

Function Documentation

SimulationInputHandle gmx::makeSimulationInput ( const LegacyMdrunOptions &  options)

Direct the construction of a SimulationInput.

Warning
Creation methods for SimulationInput resources are under rapid development. Reference https://gitlab.com/gromacs/gromacs/-/issues/3652
Parameters
optionslibrary-internal container holding partially processed user input.

This isn't really a public API function until its arguments are obtainable through the public API.

Design notes: SimulationInput creation will warrant a builder protocol, and this helper can evolve into a director to apply the contents of LegacyMdrunOptions, while such an operation is still relevant.

Example: // After preparing a LegacyMdrunOptions and calling handleRestart()... SimulationInputBuilder builder; auto simulationInputHandle = makeSimulationInput(options, &builder);

// In addition to MdrunnerBuilder::addFiles(), mdrunnerBuilder.addInput(simulationInputHandle.get());