/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2018, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
*/
enum class StopSignal
{
- noSignal = 0, stopAtNextNSStep = 1, stopImmediately = -1
+ noSignal = 0,
+ stopAtNextNSStep = 1,
+ stopImmediately = -1
};
/*! \brief Convert signed char (as used by SimulationSignal) to StopSignal enum
{
return StopSignal::stopAtNextNSStep;
}
- else // sig == 0
+ else // sig == 0
{
return StopSignal::noSignal;
}
*/
class StopHandler final
{
- public:
- /*! \brief StopHandler constructor (will be called by StopHandlerBuilder)
- *
- * @param signal Non-null pointer to a signal used for reading and writing of signals
- * @param simulationShareState Whether this signal needs to be shared across multiple simulations
- * @param stopConditions Vector of callback functions setting the signal
- * @param neverUpdateNeighborList Whether simulation keeps same neighbor list forever
- *
- * Note: As the StopHandler does not work without this signal, it keeps a non-const reference
- * to it as a member variable.
- */
- StopHandler(
- compat::not_null<SimulationSignal*> signal,
- bool simulationShareState,
- std::vector< std::function<StopSignal()> > stopConditions,
- bool neverUpdateNeighborList);
+public:
+ /*! \brief StopHandler constructor (will be called by StopHandlerBuilder)
+ *
+ * @param signal Non-null pointer to a signal used for reading and writing of signals
+ * @param simulationShareState Whether this signal needs to be shared across multiple simulations
+ * @param stopConditions Vector of callback functions setting the signal
+ * @param neverUpdateNeighborList Whether simulation keeps same neighbor list forever
+ *
+ * Note: As the StopHandler does not work without this signal, it keeps a non-const reference
+ * to it as a member variable.
+ */
+ StopHandler(compat::not_null<SimulationSignal*> signal,
+ bool simulationShareState,
+ std::vector<std::function<StopSignal()>> stopConditions,
+ bool neverUpdateNeighborList);
- /*! \brief Decides whether a stop signal shall be sent
- *
- * Loops over the stopCondition vector passed at build time (consisting of conditions
- * registered with StopHandlerBuilder, and conditions built by StopHandlerBuilder by
- * default), and sets any signal obtained.
- * Returns as soon as a StopSignal::stopImmediately signal was obtained, or after
- * checking all registered stop conditions.
- */
- void setSignal() const
+ /*! \brief Decides whether a stop signal shall be sent
+ *
+ * Loops over the stopCondition vector passed at build time (consisting of conditions
+ * registered with StopHandlerBuilder, and conditions built by StopHandlerBuilder by
+ * default), and sets any signal obtained.
+ * Returns as soon as a StopSignal::stopImmediately signal was obtained, or after
+ * checking all registered stop conditions.
+ */
+ void setSignal() const
+ {
+ for (auto& condition : stopConditions_)
{
- for (auto &condition : stopConditions_)
+ const StopSignal sig = condition();
+ if (sig != StopSignal::noSignal)
{
- const StopSignal sig = condition();
- if (sig != StopSignal::noSignal)
+ signal_.sig = static_cast<signed char>(sig);
+ if (sig == StopSignal::stopImmediately)
{
- signal_.sig = static_cast<signed char>(sig);
- if (sig == StopSignal::stopImmediately)
- {
- // We don't want this to be overwritten by a less urgent stop
- break;
- }
+ // We don't want this to be overwritten by a less urgent stop
+ break;
}
}
}
+ }
- /*! \brief Decides whether the simulation shall be stopped after the current step
- *
- * The simulation is stopped after the current step if
- * * the signal for immediate stop was received, or
- * * the signal for stop at the next neighbor-searching step was received, and
- * the current step is a neighbor-searching step.
- */
- bool stoppingAfterCurrentStep(bool bNS) const
- {
- return convertToStopSignal(signal_.set) == StopSignal::stopImmediately ||
- (convertToStopSignal(signal_.set) == StopSignal::stopAtNextNSStep &&
- (bNS || neverUpdateNeighborlist_));
- }
+ /*! \brief Decides whether the simulation shall be stopped after the current step
+ *
+ * The simulation is stopped after the current step if
+ * * the signal for immediate stop was received, or
+ * * the signal for stop at the next neighbor-searching step was received, and
+ * the current step is a neighbor-searching step.
+ */
+ bool stoppingAfterCurrentStep(bool bNS) const
+ {
+ return convertToStopSignal(signal_.set) == StopSignal::stopImmediately
+ || (convertToStopSignal(signal_.set) == StopSignal::stopAtNextNSStep
+ && (bNS || neverUpdateNeighborlist_));
+ }
- private:
- SimulationSignal &signal_;
- const std::vector< std::function<StopSignal()> > stopConditions_;
- const bool neverUpdateNeighborlist_;
+private:
+ SimulationSignal& signal_;
+ const std::vector<std::function<StopSignal()>> stopConditions_;
+ const bool neverUpdateNeighborlist_;
};
/*! \libinternal
*/
class StopConditionSignal final
{
- public:
- /*! \brief StopConditionSignal constructor
- */
- StopConditionSignal(
- int nstList,
- bool makeBinaryReproducibleSimulation,
- int nstSignalComm);
-
- /*! \brief Decides whether a stopping signal needs to be set
- *
- * Stop signal is set based on the value of gmx_get_stop_condition(): Set signal for
- * stop at the next neighbor-searching step at first SIGINT / SIGTERM, set signal
- * for stop at the next step at second SIGINT / SIGTERM.
- */
- StopSignal getSignal(FILE *fplog);
+public:
+ /*! \brief StopConditionSignal constructor
+ */
+ StopConditionSignal(int nstList, bool makeBinaryReproducibleSimulation, int nstSignalComm);
- private:
- int handledStopCondition_;
- const bool makeBinaryReproducibleSimulation_;
- const int nstSignalComm_;
- const int nstList_;
+ /*! \brief Decides whether a stopping signal needs to be set
+ *
+ * Stop signal is set based on the value of gmx_get_stop_condition(): Set signal for
+ * stop at the next neighbor-searching step at first SIGINT / SIGTERM, set signal
+ * for stop at the next step at second SIGINT / SIGTERM.
+ */
+ StopSignal getSignal(FILE* fplog);
+private:
+ int handledStopCondition_;
+ const bool makeBinaryReproducibleSimulation_;
+ const int nstSignalComm_;
+ const int nstList_;
};
/*! \libinternal
*/
class StopConditionTime final
{
- public:
- /*! \brief StopConditionTime constructor
- */
- StopConditionTime(
- int nstList,
- real maximumHoursToRun,
- int nstSignalComm);
+public:
+ /*! \brief StopConditionTime constructor
+ */
+ StopConditionTime(int nstList, real maximumHoursToRun, int nstSignalComm);
- /*! \brief Decides whether a stopping signal needs to be set
- *
- * Stop signal is set if run time is greater than 99% of maximal run time. Signal will
- * trigger stopping of the simulation at the next neighbor-searching step.
- */
- StopSignal getSignal(
- bool bNS,
- int64_t step,
- FILE *fplog,
- gmx_walltime_accounting *walltime_accounting);
+ /*! \brief Decides whether a stopping signal needs to be set
+ *
+ * Stop signal is set if run time is greater than 99% of maximal run time. Signal will
+ * trigger stopping of the simulation at the next neighbor-searching step.
+ */
+ StopSignal getSignal(bool bNS, int64_t step, FILE* fplog, gmx_walltime_accounting* walltime_accounting);
- private:
- bool signalSent_;
+private:
+ bool signalSent_;
- const real maximumHoursToRun_;
- const int nstList_;
- const int nstSignalComm_;
- const bool neverUpdateNeighborlist_;
+ const real maximumHoursToRun_;
+ const int nstList_;
+ const int nstSignalComm_;
+ const bool neverUpdateNeighborlist_;
};
/*! \libinternal
*/
class StopHandlerBuilder final
{
- public:
- /*! \brief Register stop condition
- *
- * This allows code in the scope of the StopHandlerBuilder (runner level) to inject
- * stop conditions in simulations. Stop conditions are defined as argument-less functions
- * which return a StopSignal. The return value of this function is then propagated to all
- * ranks, and allows to stop the simulation at the next global communication step (returned
- * signal StopSignal::stopImmediately), or at the next NS step (returned signal
- * StopSignal::stopAtNextNSStep, allows for exact continuation).
- *
- * Arguments needed by the stop condition function need to be bound / captured. If these
- * arguments are captured by reference or using a pointer, it is the registrant's
- * responsibility to ensure that these arguments do not go out of scope during the lifetime
- * of the StopHandlerBuilder.
- */
- void registerStopCondition(std::function<StopSignal()> stopCondition);
+public:
+ /*! \brief Register stop condition
+ *
+ * This allows code in the scope of the StopHandlerBuilder (runner level) to inject
+ * stop conditions in simulations. Stop conditions are defined as argument-less functions
+ * which return a StopSignal. The return value of this function is then propagated to all
+ * ranks, and allows to stop the simulation at the next global communication step (returned
+ * signal StopSignal::stopImmediately), or at the next NS step (returned signal
+ * StopSignal::stopAtNextNSStep, allows for exact continuation).
+ *
+ * Arguments needed by the stop condition function need to be bound / captured. If these
+ * arguments are captured by reference or using a pointer, it is the registrant's
+ * responsibility to ensure that these arguments do not go out of scope during the lifetime
+ * of the StopHandlerBuilder.
+ */
+ void registerStopCondition(std::function<StopSignal()> stopCondition);
- /*! \brief Create StopHandler
- *
- * Gets called in the scope of the integrator (aka do_md()) to get a pointer to the
- * StopHandler for the current simulations. Adds the standard MD stop conditions
- * (e.g. gmx::StopConditionTime, gmx::StopConditionSignal) to the currently registered
- * stop conditions. Initializes a new StopHandler with this extended vector of
- * stop conditions. It is the caller's responsibility to make sure arguments passed by
- * pointer or reference remain valid for the lifetime of the returned StopHandler.
- */
- std::unique_ptr<StopHandler> getStopHandlerMD (
- compat::not_null<SimulationSignal*> signal,
- bool simulationShareState,
- bool isMaster,
- int nstList,
- bool makeBinaryReproducibleSimulation,
- int nstSignalComm,
- real maximumHoursToRun,
- bool neverUpdateNeighborList,
- FILE *fplog,
- const int64_t &step,
- const gmx_bool &bNS,
- gmx_walltime_accounting *walltime_accounting);
+ /*! \brief Create StopHandler
+ *
+ * Gets called in the scope of the integrator (aka do_md()) to get a pointer to the
+ * StopHandler for the current simulations. Adds the standard MD stop conditions
+ * (e.g. gmx::StopConditionTime, gmx::StopConditionSignal) to the currently registered
+ * stop conditions. Initializes a new StopHandler with this extended vector of
+ * stop conditions. It is the caller's responsibility to make sure arguments passed by
+ * pointer or reference remain valid for the lifetime of the returned StopHandler.
+ */
+ std::unique_ptr<StopHandler> getStopHandlerMD(compat::not_null<SimulationSignal*> signal,
+ bool simulationShareState,
+ bool isMaster,
+ int nstList,
+ bool makeBinaryReproducibleSimulation,
+ int nstSignalComm,
+ real maximumHoursToRun,
+ bool neverUpdateNeighborList,
+ FILE* fplog,
+ const int64_t& step,
+ const gmx_bool& bNS,
+ gmx_walltime_accounting* walltime_accounting);
- private:
- /*! \brief Initial stopConditions
- *
- * StopConditions registered via registerStopCondition(). getStopHandlerMD will
- * copy this vector and add additional conditions before passing the new vector
- * to the built StopHandler object.
- */
- std::vector< std::function<StopSignal()> > stopConditions_;
+private:
+ /*! \brief Initial stopConditions
+ *
+ * StopConditions registered via registerStopCondition(). getStopHandlerMD will
+ * copy this vector and add additional conditions before passing the new vector
+ * to the built StopHandler object.
+ */
+ std::vector<std::function<StopSignal()>> stopConditions_;
};
-} // namespace gmx
+} // namespace gmx
-#endif //GMX_MDLIB_STOPHANDLER_H
+#endif // GMX_MDLIB_STOPHANDLER_H
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff