gmx::LegacySimulator Class Reference

#include <gromacs/mdrun/legacysimulator.h>

Inheritance diagram for gmx::LegacySimulator:

Collaboration diagram for gmx::LegacySimulator:

Description

Struct to handle setting up and running the different simulation types.

This struct is a mere aggregate of parameters to pass to run a simulation, so that future changes to names and types of them consume less time when refactoring other code.

Having multiple simulation types as member functions isn't a good design, and we definitely only intend one to be called, but the goal is to make it easy to change the names and types of members without having to make identical changes in several places in the code. Once many of them have become modules, we should change this approach.

Public Member Functions
void	run () override
	Function to run the correct SimulatorFunctionType, based on the .mdp integrator field. More...
Public Member Functions inherited from gmx::ISimulator
virtual	~ISimulator ()=default
	Standard destructor.

Friends
class	SimulatorBuilder

Member Function Documentation

void gmx::LegacySimulator::run ( )

overridevirtual

Function to run the correct SimulatorFunctionType, based on the .mdp integrator field.

Run the correct integrator function.

Implements gmx::ISimulator.

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

• src/gromacs/mdrun/legacysimulator.h
• src/gromacs/mdrun/legacysimulator.cpp
• src/gromacs/mdrun/md.cpp
• src/gromacs/mdrun/mimic.cpp
• src/gromacs/mdrun/minimize.cpp
• src/gromacs/mdrun/rerun.cpp
• src/gromacs/mdrun/tpi.cpp