--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2020, 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
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+ *
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+ */
+/*! \libinternal \file
+ * \brief
+ * Declares gmx::MdModuleNotification.
+ *
+ * \author Christian Blau <blau@kth.se>
+ * \inlibraryapi
+ * \ingroup module_utility
+ */
+
+#ifndef GMX_UTILITY_MDMODULENOTIFICATION_IMPL_H
+#define GMX_UTILITY_MDMODULENOTIFICATION_IMPL_H
+
+#include <functional>
+#include <vector>
+
+namespace gmx
+{
+
+/*! \libinternal \brief
+ * Subscribe and trigger notification functions.
+ *
+ * Extends MdModuleNotificationBase with new notification function and routine
+ * to subscribe new listeners.
+ *
+ * To create a class of this type that provides callbacks, e.g., for events
+ * EventA, and EventB use registerMdModuleNotification<EventA, EventB>::type.
+ *
+ * \tparam CallParameter of the function to be notified
+ * \tparam MdModuleNotificationBase class to be extended with a notification
+ * with CallParameter
+ *
+ * \note All added subscribers are required to out-live the MdModuleNotification
+ *
+ */
+template<class CallParameter, class MdModuleNotificationBase>
+class MdModuleNotification : public MdModuleNotificationBase
+{
+public:
+ //! Make base class notification trigger available to this class
+ using MdModuleNotificationBase::notify;
+ //! Make base class subscription available to this class
+ using MdModuleNotificationBase::subscribe;
+
+ /*! \brief Trigger the subscribed notifications.
+ * \param[in] callParameter of the function to be called back
+ */
+ void notify(CallParameter callParameter) const
+ {
+ for (auto& callBack : callBackFunctions_)
+ {
+ callBack(callParameter);
+ }
+ }
+
+ /*! \brief
+ * Add callback function to be called when notification is triggered.
+ *
+ * Notifications are distinguished by their call signature.
+ *
+ * \param[in] callBackFunction to be called from this class
+ */
+ void subscribe(std::function<void(CallParameter)> callBackFunction)
+ {
+ callBackFunctions_.emplace_back(callBackFunction);
+ }
+
+private:
+ std::vector<std::function<void(CallParameter)>> callBackFunctions_;
+};
+
+/*! \internal
+ * \brief Aide to avoid nested MdModuleNotification definition.
+ *
+ * Instead of
+ * MdModuleNotification<CallParameterA, MdModuleNotification<CallParameterB, etc ... >>
+ * this allows to write
+ * registerMdModuleNotification<CallParameterA, CallParameterB, ...>::type
+ *
+ * \tparam CallParameter all the event types to be registered
+ */
+template<class... CallParameter>
+struct registerMdModuleNotification;
+
+/*! \internal \brief Template specialization to end parameter unpacking recursion.
+ */
+template<>
+struct registerMdModuleNotification<>
+{
+ /*! \internal
+ * \brief Do nothing but be base class of MdModuleNotification.
+ *
+ * Required so that using MdModuleNotificationBase::notify and
+ * MdModuleNotificationBase::subscribe are valid in derived class.
+ */
+ class NoCallParameter
+ {
+ public:
+ //! Do nothing but provide MdModuleNotification::notify to derived class
+ void notify() {}
+ //! Do nothing but provide MdModuleNotification::subscribe to derived class
+ void subscribe() {}
+ };
+ /*! \brief Defines a type if no notifications are managed.
+ *
+ * This ensures that code works with MdModuleCallParameterManagement that
+ * does not manage any notifications.
+ */
+ using type = NoCallParameter;
+};
+
+/*! \libinternal
+ * \brief Template specialization to assemble MdModuleNotification.
+ *
+ * Assembly of MdModuleNotification is performed by recursively taking off the
+ * front of the CallParameter parameter pack and constructing the nested type
+ * definition of MdModuleNotification base classes.
+ *
+ * \tparam CurrentCallParameter front of the template parameter pack
+ * \tparam CallParameter rest of the event types
+ */
+template<class CurrentCallParameter, class... CallParameter>
+struct registerMdModuleNotification<CurrentCallParameter, CallParameter...>
+{
+ // private:
+ //! The next type with rest of the arguments with the front parameter removed.
+ using next_type = typename registerMdModuleNotification<CallParameter...>::type;
+ //! The type of the MdModuleNotification
+ using type = MdModuleNotification<CurrentCallParameter, next_type>;
+};
+
+} // namespace gmx
+
+#endif
*/
/*! \libinternal \file
* \brief
- * Declares gmx::MdModuleNotification.
+ * Declares gmx::MdModulesNotifier.
*
* \author Christian Blau <blau@kth.se>
* \inlibraryapi
* \ingroup module_utility
*/
-#ifndef GMX_MDRUNUTILITY_MDMODULENOTIFICATION_H
-#define GMX_MDRUNUTILITY_MDMODULENOTIFICATION_H
+#ifndef GMX_UTILITY_MDMODULENOTIFICATION_H
+#define GMX_UTILITY_MDMODULENOTIFICATION_H
-#include <functional>
#include <string>
#include <vector>
+#include "gromacs/utility/mdmodulenotification-impl.h"
+
struct t_commrec;
enum class PbcType : int;
namespace gmx
{
-/*! \libinternal \brief
- * Subscribe and trigger notification functions.
- *
- * Extends MdModuleNotificationBase with new notification function and routine
- * to subscribe new listeners.
- *
- * To create a class of this type that provides callbacks, e.g., for events
- * EventA, and EventB use registerMdModuleNotification<EventA, EventB>::type.
- *
- * \tparam CallParameter of the function to be notified
- * \tparam MdModuleNotificationBase class to be extended with a notification
- * with CallParameter
- *
- \msc
- wordwraparcs=true,
- hscale="2";
-
- runner [label="runner:\nMdrunner"],
- CallParameter [label = "eventA:\nCallParameter"],
- MOD [label = "mdModules_:\nMdModules"],
- ModuleA [label="moduleA"],
- ModuleB [label="moduleB"],
- MdModuleNotification [label="notifier_:\nMdModuleNotification"];
-
- MOD box MdModuleNotification [label = "mdModules_ owns notifier_ and moduleA/B"];
- MOD =>> ModuleA [label="instantiates(notifier_)"];
- ModuleA =>> MdModuleNotification [label="subscribe(otherfunc)"];
- ModuleA =>> MOD;
- MOD =>> ModuleB [label="instantiates(notifier_)"];
- ModuleB =>> MdModuleNotification [label="subscribe(func)"];
- ModuleB =>> MOD;
- runner =>> CallParameter [label="instantiate"];
- CallParameter =>> runner ;
- runner =>> MOD [label="notify(eventA)"];
- MOD =>> MdModuleNotification [label="notify(eventA)"];
- MdModuleNotification =>> ModuleA [label="notify(eventA)"];
- ModuleA -> ModuleA [label="func(eventA)"];
- MdModuleNotification =>> ModuleB [label="notify(eventA)"];
- ModuleB -> ModuleB [label="otherfunc(eventA)"];
-
- \endmsc
- *
- * \note All added subscribers are required to out-live the MdModuleNotification
- *
- */
-template<class CallParameter, class MdModuleNotificationBase>
-class MdModuleNotification : public MdModuleNotificationBase
-{
-public:
- //! Make base class notification trigger available to this class
- using MdModuleNotificationBase::notify;
- //! Make base class subscription available to this class
- using MdModuleNotificationBase::subscribe;
-
- /*! \brief Trigger the subscribed notifications.
- * \param[in] callParameter of the function to be called back
- */
- void notify(CallParameter callParameter) const
- {
- for (auto& callBack : callBackFunctions_)
- {
- callBack(callParameter);
- }
- }
-
- /*! \brief
- * Add callback function to be called when notification is triggered.
- *
- * Notifications are distinguished by their call signature.
- *
- * \param[in] callBackFunction to be called from this class
- */
- void subscribe(std::function<void(CallParameter)> callBackFunction)
- {
- callBackFunctions_.emplace_back(callBackFunction);
- }
-
-private:
- std::vector<std::function<void(CallParameter)>> callBackFunctions_;
-};
-
-/*! \internal
- * \brief Aide to avoid nested MdModuleNotification definition.
- *
- * Instead of
- * MdModuleNotification<CallParameterA, MdModuleNotification<CallParameterB, etc ... >>
- * this allows to write
- * registerMdModuleNotification<CallParameterA, CallParameterB, ...>::type
- *
- * \tparam CallParameter all the event types to be registered
- */
-template<class... CallParameter>
-struct registerMdModuleNotification;
-
-/*! \internal \brief Template specialization to end parameter unpacking recursion.
- */
-template<>
-struct registerMdModuleNotification<>
-{
- /*! \internal
- * \brief Do nothing but be base class of MdModuleNotification.
- *
- * Required so that using MdModuleNotificationBase::notify and
- * MdModuleNotificationBase::subscribe are valid in derived class.
- */
- class NoCallParameter
- {
- public:
- //! Do nothing but provide MdModuleNotification::notify to derived class
- void notify() {}
- //! Do nothing but provide MdModuleNotification::subscribe to derived class
- void subscribe() {}
- };
- /*! \brief Defines a type if no notifications are managed.
- *
- * This ensures that code works with MdModuleCallParameterManagement that
- * does not manage any notifications.
- */
- using type = NoCallParameter;
-};
-
-/*! \libinternal
- * \brief Template specialization to assemble MdModuleNotification.
- *
- * Assembly of MdModuleNotification is performed by recursively taking off the
- * front of the CallParameter parameter pack and constructing the nested type
- * definition of MdModuleNotification base classes.
- *
- * \tparam CurrentCallParameter front of the template parameter pack
- * \tparam CallParameter rest of the event types
- */
-template<class CurrentCallParameter, class... CallParameter>
-struct registerMdModuleNotification<CurrentCallParameter, CallParameter...>
-{
- // private:
- //! The next type with rest of the arguments with the front parameter removed.
- using next_type = typename registerMdModuleNotification<CallParameter...>::type;
- //! The type of the MdModuleNotification
- using type = MdModuleNotification<CurrentCallParameter, next_type>;
-};
-
class KeyValueTreeObject;
class KeyValueTreeObjectBuilder;
class LocalAtomSetManager;
struct MdModulesCheckpointReadingBroadcast;
struct MdModulesWriteCheckpointData;
+/*! \libinternal \brief Check if module outputs energy to a specific field.
+ *
+ * Ensures that energy is output for this module.
+ */
struct MdModulesEnergyOutputToDensityFittingRequestChecker
{
+ //! Trigger output to density fitting energy field
bool energyOutputToDensityFitting_ = false;
};
std::vector<std::string> errorMessages_;
};
+/*! \libinternal \brief Provides the simulation time step in ps.
+ */
struct SimulationTimeStep
{
//! Time step (ps)
* When pre-processing the simulation data
* When reading and writing check-pointing data
* When setting up simulation after reading in the tpr file
+ *
+ \msc
+ wordwraparcs=true,
+ hscale="2";
+
+ runner [label="runner:\nMdrunner"],
+ CallParameter [label = "eventA:\nCallParameter"],
+ MOD [label = "mdModules_:\nMdModules"],
+ ModuleA [label="moduleA"],
+ ModuleB [label="moduleB"],
+ MdModuleNotification [label="notifier_:\nMdModuleNotification"];
+
+ MOD box MdModuleNotification [label = "mdModules_ owns notifier_ and moduleA/B"];
+ MOD =>> ModuleA [label="instantiates(notifier_)"];
+ ModuleA =>> MdModuleNotification [label="subscribe(otherfunc)"];
+ ModuleA =>> MOD;
+ MOD =>> ModuleB [label="instantiates(notifier_)"];
+ ModuleB =>> MdModuleNotification [label="subscribe(func)"];
+ ModuleB =>> MOD;
+ runner =>> CallParameter [label="instantiate"];
+ CallParameter =>> runner ;
+ runner =>> MOD [label="notify(eventA)"];
+ MOD =>> MdModuleNotification [label="notify(eventA)"];
+ MdModuleNotification =>> ModuleA [label="notify(eventA)"];
+ ModuleA -> ModuleA [label="func(eventA)"];
+ MdModuleNotification =>> ModuleB [label="notify(eventA)"];
+ ModuleB -> ModuleB [label="otherfunc(eventA)"];
+
+ \endmsc
*
* The template arguments to the members of this struct directly reflect
* the callback function signature. Arguments passed as pointers are always
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