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36 #ifndef GMXAPI_SESSION_IMPL_H
37 #define GMXAPI_SESSION_IMPL_H
39 * \brief Declare implementation interface for Session API class(es).
46 #include "gromacs/mdrunutility/logging.h"
47 #include "gromacs/mdrun/runner.h"
48 #include "gromacs/mdrun/simulationcontext.h"
50 #include "gmxapi/context.h"
51 #include "gmxapi/md.h"
52 #include "gmxapi/md/mdmodule.h"
53 #include "gmxapi/session/resources.h"
54 #include "gmxapi/status.h"
59 // Forward declaration
60 class MpiContextManager; // Locally defined in session.cpp
61 class ContextImpl; // locally defined in context.cpp
62 class SignalManager; // defined in mdsignals_impl.h
65 * \brief Implementation class for executing sessions.
67 * Since 0.0.3, there is only one context and only one session type. This may
68 * change at some point to allow templating on different resource types or
69 * implementations provided by different libraries.
75 //! Use create() factory to get an object.
76 SessionImpl() = delete;
80 * \brief Check if the session is (still) running.
82 * When a session is launched, it should be returned in an "open" state by the launcher
83 * function. \return True if running, false if already closed.
85 bool isOpen() const noexcept;
88 * \brief Explicitly close the session.
90 * Sessions should be explicitly `close()`ed to allow for exceptions to be caught by the client
91 * and because closing a session involves a more significant state change in the program than
92 * implied by a typical destructor. If close() can be shown to be exception safe, this protocol may be removed.
94 * \return On closing a session, a status object is transferred to the caller.
99 * \brief Run the configured workflow to completion or error.
101 * \return copy of the resulting status.
104 * By the time we get to the run() we shouldn't have any unanticipated exceptions.
105 * If there are, they can be incorporated into richer future Status implementations
106 * or some other more appropriate output type.
108 Status run() noexcept;
111 * \brief Create a new implementation object and transfer ownership.
113 * \param context Shared ownership of a Context implementation instance.
114 * \param runnerBuilder MD simulation builder to take ownership of.
115 * \param simulationContext Take ownership of the simulation resources.
116 * \param logFilehandle Take ownership of filehandle for MD logging
118 * \todo Log file management will be updated soon.
120 * \return Ownership of new Session implementation instance.
122 static std::unique_ptr<SessionImpl> create(std::shared_ptr<ContextImpl> context,
123 gmx::MdrunnerBuilder&& runnerBuilder,
124 gmx::SimulationContext&& simulationContext,
125 gmx::LogFilePtr logFilehandle);
128 * \brief Add a restraint to the simulation.
133 Status addRestraint(std::shared_ptr<gmxapi::MDModule> module);
136 * \brief Get a handle to the resources for the named session operation.
138 * \param name unique name of element in workflow
139 * \return temporary access to the resources.
141 * If called on a non-const Session, creates the resource if it does not yet exist.
142 * If called on a const Session,
143 * returns nullptr if the resource does not exist.
145 gmxapi::SessionResources* getResources(const std::string& name) const noexcept;
148 * \brief Create SessionResources for a module and bind the module.
150 * Adds a new managed resources object to the Session for the uniquely named module.
151 * Allows the module to bind to the SignalManager and to the resources object.
154 * \return non-owning pointer to created resources or nullptr for error.
156 * If the named module is already registered, calling createResources again is considered an
157 * error and nullptr is returned.
159 gmxapi::SessionResources* createResources(std::shared_ptr<gmxapi::MDModule> module) noexcept;
162 * \brief API implementation function to retrieve the current runner.
164 * \return non-owning pointer to the current runner or nullptr if none.
166 gmx::Mdrunner* getRunner();
169 * \brief Get a non-owning handle to the SignalManager for the active MD runner.
171 * Calling code is responsible for ensuring that the SessionImpl is kept alive and "open"
172 * while the returned SignalManager handle is in use.
174 * \return non-owning pointer if runner and signal manager are active, else nullptr.
176 SignalManager* getSignalManager();
179 * \brief Constructor for use by create()
181 * \param context specific context to keep alive during session.
182 * \param runnerBuilder ownership of the MdrunnerBuilder object.
183 * \param simulationContext take ownership of a SimulationContext
184 * \param logFilehandle Take ownership of filehandle for MD logging
187 SessionImpl(std::shared_ptr<ContextImpl> context,
188 gmx::MdrunnerBuilder&& runnerBuilder,
189 gmx::SimulationContext&& simulationContext,
190 gmx::LogFilePtr logFilehandle);
194 * \brief Manage session resources for named workflow elements.
196 std::map<std::string, std::unique_ptr<SessionResources>> resources_;
199 * \brief Extend the life of the owning context.
201 * The session will get handles for logging, UI status messages,
202 * and other facilities through this interface.
204 std::shared_ptr<ContextImpl> context_;
207 * \brief RAII management of gmx::init() and gmx::finalize()
209 * Uses smart pointer to avoid exposing type definition.
210 * \todo Not fully implemented.
212 std::unique_ptr<MpiContextManager> mpiContextManager_;
215 * \brief Simulation runner object.
217 * If a simulation Session is active, points to a valid Mdrunner object.
218 * Null if simulation is inactive.
220 std::unique_ptr<gmx::Mdrunner> runner_;
223 * \brief An active session owns the resources it is using.
225 gmx::SimulationContext simulationContext_;
227 /*! \brief Handle to file used for logging.
229 * \todo Move to RAII filehandle management; open and close in one place.
231 gmx::LogFilePtr logFilePtr_;
234 * \brief Own and manager the signalling pathways for the current session.
236 * Registers a stop signal issuer with the stopConditionBuilder that is
237 * passed to the Mdrunner at launch. Session members issuing stop signals
238 * are proxied through this resource.
240 std::unique_ptr<SignalManager> signalManager_;
243 * \brief Restraints active in this session.
245 * Client owns these restraint objects, but session has the ability to
246 * lock the resource to take temporary ownership in case the client
247 * releases its handle.
248 * \todo clarify and update object lifetime management
249 * A restraint module manager and / or a mapping of factory functions with
250 * which the runner can get objects at run time can encapsulate object management.
252 std::map<std::string, std::weak_ptr<gmx::IRestraintPotential>> restraints_;
255 } // end namespace gmxapi
257 #endif // GMXAPI_SESSION_IMPL_H