src/gromacs/restraint/restraintmdmodule.h

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  35
  36 #ifndef GROMACS_RESTRAINTMDMODULE_H
  37 #define GROMACS_RESTRAINTMDMODULE_H
  38
  39 /*! \libinternal \file
  40  * \brief Library interface for RestraintMDModule
  41  *
  42  * \author M. Eric Irrgang <ericirrgang@gmail.com>
  43  *
  44  * \inlibraryapi
  45  * \ingroup module_restraint
  46  */
  47
  48 #include "gromacs/mdtypes/imdmodule.h"
  49 #include "gromacs/restraint/restraintpotential.h"
  50
  51 namespace gmx
  52 {
  53
  54 // Forward declaration to allow opaque pointer to library internal class.
  55 class RestraintMDModuleImpl;
  56 struct MdModulesNotifier;
  57
  58 /*! \libinternal \ingroup module_restraint
  59  * \brief MDModule wrapper for Restraint implementations.
  60  *
  61  * Shares ownership of an object implementing the IRestraintPotential interface.
  62  * Provides the IMDModule interfaces.
  63  */
  64 class RestraintMDModule final : public gmx::IMDModule
  65 {
  66 public:
  67     RestraintMDModule() = delete;
  68
  69     /*!
  70      * \brief Constructor used by static create() method.
  71      */
  72     explicit RestraintMDModule(std::unique_ptr<RestraintMDModuleImpl> restraint);
  73
  74     ~RestraintMDModule() override;
  75
  76     /*!
  77      * \brief Wrap a restraint potential as an MDModule
  78      *
  79      * Consumers of the interfaces provided by an IMDModule do not extend the lifetime
  80      * of the interface objects returned by mdpOptionProvider(), outputProvider(), or
  81      * registered via initForceProviders(). Calling code must keep this object alive
  82      * as long as those interfaces are needed (probably the duration of an MD run).
  83      *
  84      * \param restraint shared ownership of an object for calculating restraint forces
  85      * \param sites list of sites for the framework to pass to the restraint
  86      * \return new wrapper object sharing ownership of restraint
  87      */
  88     static std::unique_ptr<RestraintMDModule> create(std::shared_ptr<gmx::IRestraintPotential> restraint,
  89                                                      const std::vector<int>& sites);
  90
  91     /*!
  92      * \brief Implement IMDModule interface
  93      *
  94      * Unused.
  95      *
  96      * \return nullptr.
  97      */
  98     IMdpOptionProvider* mdpOptionProvider() override;
  99
 100     /*!
 101      * \brief Implement IMDModule interface
 102      *
 103      * Unused.
 104      *
 105      * \return nullptr.
 106      */
 107     IMDOutputProvider* outputProvider() override;
 108
 109     /*!
 110      * \brief Implement IMDModule interface.
 111      *
 112      * See gmx::IMDModule::initForceProviders()
 113      * \param forceProviders manager in the force record.
 114      */
 115     void initForceProviders(ForceProviders* forceProviders) override;
 116
 117     //! Subscribe to simulation setup notifications
 118     void subscribeToSimulationSetupNotifications(MdModulesNotifier* notifier) override;
 119     //! Subscribe to pre processing notifications
 120     void subscribeToPreProcessingNotifications(MdModulesNotifier* notifier) override;
 121
 122 private:
 123     /*!
 124      * \brief Private implementation opaque pointer.
 125      */
 126     std::unique_ptr<RestraintMDModuleImpl> impl_;
 127 };
 128
 129 } // end namespace gmx
 130
 131 #endif // GROMACS_RESTRAINTMDMODULE_H