stophandler.h File Reference

#include <functional>
#include <memory>
#include <vector>
#include "gromacs/compat/pointers.h"
#include "gromacs/mdlib/sighandler.h"
#include "gromacs/mdlib/simulationsignal.h"

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Description

Declares StopHandler, a helper class and two stop conditions.

These classes encapsulate the setting and handling of stop signals.

StopHandler lives during the lifetime of do_md. It checks via registered stop conditions whether the simulation should be stopped at the next possible step or at the next possible neighbor-searching step. It communicates this via signal to all ranks and communicates this to do_md via stoppingAfterCurrentStep().

StopHandlerBuilder is owned by the runner, and allows to register stop conditions at a higher level, outside of do_md. Within do_md, it is creating a StopHandler object by binding local data and passing a reference to the stop conditions.

Here, we are implementing two stop conditions: StopConditionTime sets a stop condition based on the elapsed time (only relevant if the -maxh flag was set), while StopConditionSignal sets stop conditions via signals received from the operating systems (SIGINT / SIGTERM).

The stop conditions are stored as function pointers created by a lambda expression. They bind to required local data, in the case of StopConditionTime and StopConditionSignal these are partially owned by do_md. This requires these function pointers to be deleted at the end of do_md(). This is achieved by having the do_md() specific function pointers owned by StopHandler, which in turn is owned (via unique_ptr) by do_md().

Author

Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@co.nosp@m.lora.nosp@m.do.ed.nosp@m.u

Classes
class	gmx::StopHandler
	Class handling the stop signal. More...
class	gmx::StopConditionSignal
	Class setting the stop signal based on gmx_get_stop_condition() More...
class	gmx::StopConditionTime
	Class setting the stop signal based on maximal run time. More...
class	gmx::StopHandlerBuilder
	Class preparing the creation of a StopHandler. More...

Enumerations
enum	gmx::StopSignal { noSignal = 0, stopAtNextNSStep = 1, stopImmediately = -1 }
	Stop signals. More...

Functions
static StopSignal	gmx::convertToStopSignal (signed char sig)
	Convert signed char (as used by SimulationSignal) to StopSignal enum. More...