src/gromacs/mdrun/simulationcontext.h

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  35 #ifndef GROMACS_SIMULATIONCONTEXT_H
  36 #define GROMACS_SIMULATIONCONTEXT_H
  37
  38 /*! \libinternal
  39  * \file
  40  * \brief Provide ways for client code to own simulation resources.
  41  *
  42  * For `gmx mdrun` to be implemented as a client program, public API needs to
  43  * provide a way to create and manipulate the SimulationContext.
  44  *
  45  * \author M. Eric Irrgang <ericirrgang@gmail.com>
  46  * \ingroup module_mdrun
  47  * \inlibraryapi
  48  */
  49
  50 #include <memory>
  51
  52 #include "gromacs/hardware/hw_info.h"
  53
  54 struct t_filenm;
  55 struct t_commrec;
  56 struct gmx_output_env_t;
  57
  58 namespace gmx
  59 {
  60
  61 /*! \cond libapi
  62  * \libinternal
  63  * \brief Simulation environment and configuration.
  64  *
  65  * SimulationContext allows a simulation module (\relates gmx::mdrun) to retrieve
  66  * runtime parameters and resources from client code. The client retains ownership
  67  * of the context and its resources, with exceptions as noted.
  68  *
  69  * The public interface of SimulationContext is not yet well-specified.
  70  * Client code can create an instance with gmx::createSimulationContext()
  71  *
  72  * \todo This class should also handle aspects of simulation
  73  * environment such as working directory and environment variables.
  74  *
  75  * \ingroup module_mdrun
  76  * \inlibraryapi
  77  *
  78  * \internal
  79  * This is a minimal placeholder for a more complete implementation.
  80  * Interfaces for different API levels are not yet final, but also depend on
  81  * additional development of t_commrec and other resources.
  82  * \todo Impose sensible access restrictions.
  83  * Either the SimulationContext should be passed to the Mdrunner as logically constant or
  84  * a separate handle class can provide access to resources that have been
  85  * allocated by (negotiated with) the client for the current simulation
  86  * (or simulation segment).
  87  * Non-const accessors to shared resources need to be associated with update
  88  * signals that the simulation components (modules and runner) can subscribe to.
  89  *
  90  * Also reference https://redmine.gromacs.org/issues/2587
  91  */
  92 class SimulationContext final
  93 {
  94     public:
  95         /*!
  96          * \brief Object must be initialized with non-default constructor.
  97          */
  98         SimulationContext() = delete;
  99
 100         /*!
 101          * \brief Initializate with borrowed values.
 102          *
 103          * \param communicationRecord non-owning communication record handle.
 104          *
 105          * Client code is responsible for cleaning up communicationRecord after
 106          * SimulationContext is destroyed.
 107          *
 108          * \internal
 109          * SimulationContext should be the owner of these objects and these implementation
 110          * details are subject to change as ownership semantics are clarified in future
 111          * development.
 112          */
 113         explicit SimulationContext(t_commrec* communicationRecord);
 114
 115         /*!
 116          * \brief Non-owning communicator handle.
 117          *
 118          * Communication record is allocated, initialized, and finalized by
 119          * client code without clearly transferring ownership.
 120          *
 121          * \todo Context should own communicator.
 122          */
 123         t_commrec*           communicationRecord_;
 124 };
 125 //! \endcond
 126
 127 /*! \cond libapi
 128  * \brief Get ownership of a new SimulationContext object.
 129  *
 130  * A client must share ownership of some resources and transfer ownership of
 131  * other resources to create or configure the context. The simulation may in
 132  * turn consume or borrow some resources from the context. This is a new
 133  * framework that will evolve in the contexts of
 134  * https://redmine.gromacs.org/issues/2375
 135  * https://redmine.gromacs.org/issues/2587
 136  * https://redmine.gromacs.org/issues/2605
 137  *
 138  * Ownership is returned as a smart pointer because ownership or reference may need to
 139  * be transferred through higher level code or maintained as a heap object,
 140  * and there is not yet a public interface, wrapper, or separate handle object.
 141  *
 142  * This call signature sets all parameters processed by the command-line client
 143  * code. Additional call signatures can allow implementation-specified default
 144  * values or newer initialization interfaces.
 145  *
 146  * \param simulationCommunicator Handle to communication data structure.
 147  *
 148  * \ingroup module_mdrun
 149  */
 150 SimulationContext createSimulationContext(t_commrec* simulationCommunicator);
 151 //! \endcond
 152
 153 }      // end namespace gmx
 154
 155 #endif //GROMACS_SIMULATIONCONTEXT_H