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/*
* This file is part of the GROMACS molecular simulation package.
*
* Copyright 2018- The GROMACS Authors
* and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
* Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
*
* GROMACS is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
* GROMACS is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public
* License along with GROMACS; if not, see
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* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* If you want to redistribute modifications to GROMACS, please
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* official version at https://www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out https://www.gromacs.org.
*/
#ifndef GMXAPI_SESSION_IMPL_H
#define GMXAPI_SESSION_IMPL_H
/*! \file
* \brief Declare implementation interface for Session API class(es).
*
* \ingroup gmxapi
*/
#include <map>
#include "gromacs/mdrun/runner.h"
#include "gromacs/mdrun/simulationcontext.h"
#include "gromacs/mdrunutility/logging.h"
// Above are the public headers from other modules.
// Following are public headers for the current module.
#include "gmxapi/context.h"
#include "gmxapi/md.h"
#include "gmxapi/md/mdmodule.h"
#include "gmxapi/session/resources.h"
#include "gmxapi/status.h"
namespace gmxapi
{
// Forward declaration
class ContextImpl; // locally defined in context.cpp
class SignalManager; // defined in mdsignals_impl.h
/*!
* \brief Implementation class for executing sessions.
*
* Since 0.0.3, there is only one context and only one session type. This may
* change at some point to allow templating on different resource types or
* implementations provided by different libraries.
* \ingroup gmxapi
*/
class SessionImpl
{
public:
//! Use create() factory to get an object.
SessionImpl() = delete;
~SessionImpl();
/*!
* \brief Check if the session is (still) running.
*
* When a session is launched, it should be returned in an "open" state by the launcher
* function. \return True if running, false if already closed.
*/
bool isOpen() const noexcept;
/*!
* \brief Explicitly close the session.
*
* Sessions should be explicitly `close()`ed to allow for exceptions to be caught by the client
* and because closing a session involves a more significant state change in the program than
* implied by a typical destructor. If close() can be shown to be exception safe, this protocol may be removed.
*
* \return On closing a session, a status object is transferred to the caller.
*/
Status close();
/*!
* \brief Run the configured workflow to completion or error.
*
* \return copy of the resulting status.
*
* \internal
* By the time we get to the run() we shouldn't have any unanticipated exceptions.
* If there are, they can be incorporated into richer future Status implementations
* or some other more appropriate output type.
*/
Status run() noexcept;
/*!
* \brief Create a new implementation object and transfer ownership.
*
* \param context Shared ownership of a Context implementation instance.
* \param runnerBuilder MD simulation builder to take ownership of.
* \param simulationContext Take ownership of the simulation resources.
* \param logFilehandle Take ownership of filehandle for MD logging
*
* \todo Log file management will be updated soon.
*
* \return Ownership of new Session implementation instance.
*/
static std::unique_ptr<SessionImpl> create(std::shared_ptr<ContextImpl> context,
gmx::MdrunnerBuilder&& runnerBuilder,
gmx::SimulationContext&& simulationContext,
gmx::LogFilePtr logFilehandle);
/*!
* \brief Add a restraint to the simulation.
*
* \param module
* \return
*/
Status addRestraint(std::shared_ptr<gmxapi::MDModule> module);
/*!
* \brief Get a handle to the resources for the named session operation.
*
* \param name unique name of element in workflow
* \return temporary access to the resources.
*
* If called on a non-const Session, creates the resource if it does not yet exist.
* If called on a const Session,
* returns nullptr if the resource does not exist.
*/
gmxapi::SessionResources* getResources(const std::string& name) const noexcept;
/*!
* \brief Create SessionResources for a module and bind the module.
*
* Adds a new managed resources object to the Session for the uniquely named module.
* Allows the module to bind to the SignalManager and to the resources object.
*
* \param module
* \return non-owning pointer to created resources or nullptr for error.
*
* If the named module is already registered, calling createResources again is considered an
* error and nullptr is returned.
*/
gmxapi::SessionResources* createResources(std::shared_ptr<gmxapi::MDModule> module) noexcept;
/*! \internal
* \brief API implementation function to retrieve the current runner.
*
* \return non-owning pointer to the current runner or nullptr if none.
*/
gmx::Mdrunner* getRunner();
/*!
* \brief Get a non-owning handle to the SignalManager for the active MD runner.
*
* Calling code is responsible for ensuring that the SessionImpl is kept alive and "open"
* while the returned SignalManager handle is in use.
*
* \return non-owning pointer if runner and signal manager are active, else nullptr.
*/
SignalManager* getSignalManager();
/*!
* \brief Constructor for use by create()
*
* \param context specific context to keep alive during session.
* \param runnerBuilder ownership of the MdrunnerBuilder object.
* \param simulationContext take ownership of a SimulationContext
* \param logFilehandle Take ownership of filehandle for MD logging
*
*/
SessionImpl(std::shared_ptr<ContextImpl> context,
gmx::MdrunnerBuilder&& runnerBuilder,
gmx::SimulationContext&& simulationContext,
gmx::LogFilePtr logFilehandle);
private:
/*!
* \brief Manage session resources for named workflow elements.
*/
std::map<std::string, std::unique_ptr<SessionResources>> resources_;
/*!
* \brief Extend the life of the owning context.
*
* The session will get handles for logging, UI status messages,
* and other facilities through this interface. This is a facility
* provided by the client to the Session implementation during
* Context.launch().
*/
std::shared_ptr<ContextImpl> context_;
/*!
* \brief Simulation runner object.
*
* If a simulation Session is active, points to a valid Mdrunner object.
* Null if simulation is inactive.
*/
std::unique_ptr<gmx::Mdrunner> runner_;
/*!
* \brief An active session owns the resources it is using.
*
* This encapsulate details of the run time context that the
* Session makes available to the simulator, tied to the
* lifetime of the Session.
*/
gmx::SimulationContext simulationContext_;
/*! \brief Handle to file used for logging.
*
* \todo Move to RAII filehandle management; open and close in one place.
*/
gmx::LogFilePtr logFilePtr_;
/*!
* \brief Own and manager the signalling pathways for the current session.
*
* Registers a stop signal issuer with the stopConditionBuilder that is
* passed to the Mdrunner at launch. Session members issuing stop signals
* are proxied through this resource.
*/
std::unique_ptr<SignalManager> signalManager_;
/*!
* \brief Restraints active in this session.
*
* Client owns these restraint objects, but session has the ability to
* lock the resource to take temporary ownership in case the client
* releases its handle.
* \todo clarify and update object lifetime management
* A restraint module manager and / or a mapping of factory functions with
* which the runner can get objects at run time can encapsulate object management.
*/
std::map<std::string, std::weak_ptr<gmx::IRestraintPotential>> restraints_;
};
} // end namespace gmxapi
#endif // GMXAPI_SESSION_IMPL_H
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