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
  57 /*! \libinternal \ingroup module_restraint
  58  * \brief MDModule wrapper for Restraint implementations.
  59  *
  60  * Shares ownership of an object implementing the IRestraintPotential interface.
  61  * Provides the IMDModule interfaces.
  62  */
  63 class RestraintMDModule final : public gmx::IMDModule
  64 {
  65     public:
  66         RestraintMDModule() = delete;
  67
  68         /*!
  69          * \brief Constructor used by static create() method.
  70          */
  71         explicit RestraintMDModule(std::unique_ptr<RestraintMDModuleImpl> restraint);
  72
  73         ~RestraintMDModule() override;
  74
  75         /*!
  76          * \brief Wrap a restraint potential as an MDModule
  77          *
  78          * \param restraint shared ownership of an object for calculating restraint forces.
  79          * \return new wrapper object sharing ownership of restraint.
  80          *
  81          * Consumers of the interfaces provided by an IMDModule do not extend the lifetime
  82          * of the interface objects returned by mdpOptionProvider(), outputProvider(), or
  83          * registered via initForceProviders(). Calling code must keep this object alive
  84          * as long as those interfaces are needed (probably the duration of an MD run).
  85          *
  86          * \param restraint handle to object to wrap
  87          * \param sites list of sites for the framework to pass to the restraint
  88          */
  89         static std::unique_ptr<RestraintMDModule>
  90         create(std::shared_ptr<gmx::IRestraintPotential> restraint, const std::vector<int> &sites);
  91
  92         /*!
  93          * \brief Implement IMDModule interface
  94          *
  95          * Unused.
  96          *
  97          * \return nullptr.
  98          */
  99         IMdpOptionProvider *mdpOptionProvider() override;
 100
 101         /*!
 102          * \brief Implement IMDModule interface
 103          *
 104          * Unused.
 105          *
 106          * \return nullptr.
 107          */
 108         IMDOutputProvider *outputProvider() override;
 109
 110         /*!
 111          * \brief Implement IMDModule interface.
 112          *
 113          * See gmx::IMDModule::initForceProviders()
 114          * \param forceProviders manager in the force record.
 115          */
 116         void initForceProviders(ForceProviders *forceProviders) override;
 117
 118     private:
 119         /*!
 120          * \brief Private implementation opaque pointer.
 121          */
 122         std::unique_ptr<RestraintMDModuleImpl> impl_;
 123 };
 124
 125 }      // end namespace gmx
 126
 127 #endif //GROMACS_RESTRAINTMDMODULE_H