src/gromacs/mdtypes/imdmodule.h

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  35 /*! \libinternal \file
  36  * \brief
  37  * Declares gmx::IMDModule.
  38  *
  39  * See \ref page_mdmodules for an overview of this and associated interfaces.
  40  *
  41  * \inlibraryapi
  42  * \ingroup module_mdtypes
  43  */
  44 #ifndef GMX_MDTYPES_IMDMODULE_H
  45 #define GMX_MDTYPES_IMDMODULE_H
  46
  47 struct ForceProviders;
  48
  49 namespace gmx
  50 {
  51
  52 class IMDOutputProvider;
  53 class IMdpOptionProvider;
  54
  55 /*! \libinternal \brief
  56  * Extension module for \Gromacs simulations.
  57  *
  58  * The methods that return other interfaces can in the future return null for
  59  * those interfaces that the module does not need to implement, but currently
  60  * the callers are not prepared to generically handle various cases.
  61  *
  62  * \inlibraryapi
  63  * \ingroup module_mdtypes
  64  */
  65 class IMDModule
  66 {
  67     public:
  68         virtual ~IMDModule() {}
  69
  70         //! Returns an interface for handling mdp input (and tpr I/O).
  71         virtual IMdpOptionProvider *mdpOptionProvider() = 0;
  72         //! Returns an interface for handling output files during simulation.
  73         virtual IMDOutputProvider *outputProvider()     = 0;
  74         //! Initializes force providers from this module.
  75         virtual void initForceProviders(ForceProviders *forceProviders) = 0;
  76 };
  77
  78 } // namespace gmx
  79
  80 #endif