src/gromacs/restraint/manager.h

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  35
  36 #ifndef GROMACS_RESTRAINT_MANAGER_H
  37 #define GROMACS_RESTRAINT_MANAGER_H
  38
  39 /*! \libinternal \file
  40  * \brief Declare the Manager for restraint potentials.
  41  *
  42  * \author M. Eric Irrgang <ericirrgang@gmail.com>
  43  *
  44  * \inlibraryapi
  45  * \ingroup module_restraint
  46  */
  47
  48 #include <memory>
  49 #include <mutex>
  50 #include <string>
  51
  52 #include "gromacs/restraint/restraintpotential.h"
  53 #include "gromacs/utility/basedefinitions.h"
  54
  55 struct t_commrec;
  56 struct t_mdatoms;
  57 struct pull_t;
  58
  59 namespace gmx
  60 {
  61
  62 /*! \libinternal \ingroup module_restraint
  63  * \brief Manage the Restraint potentials available for Molecular Dynamics.
  64  *
  65  * A simulation runner owns one manager resource to hold restraint objects used
  66  * in the simulation. In the case of thread MPI simulations, multiple runner
  67  * instances will have handles to the same underlying resource. With further
  68  * factoring of the mdrun call stack, this facility can be combined with others
  69  * into a simulation context object from which simulation code can retrieve
  70  * support code for a user-configured simulation.
  71  *
  72  * Calling code provides the manager with a means to access the various required input data
  73  * to be used when restraints are computed.
  74  *
  75  * \todo This should be generalized as work description and factory functions in Context.
  76  */
  77 class RestraintManager final
  78 {
  79     public:
  80         //! Create new restraint manager resources with empty set of restraints.
  81         RestraintManager();
  82
  83         ~RestraintManager();
  84
  85         /*!
  86          * \brief Client code can access the shared resource by copying or moving a handle.
  87          * \{
  88          */
  89         RestraintManager(const RestraintManager &/* unused */) = default;
  90         RestraintManager               &operator=(const RestraintManager & /* unused */)     = default;
  91         RestraintManager(RestraintManager &&) noexcept                                       = default;
  92         RestraintManager               &operator=(RestraintManager && /* unused */) noexcept = default;
  93         /*! \} */
  94
  95         /*!
  96          * \brief Clear registered restraints and reset the manager.
  97          */
  98         void clear() noexcept;
  99
 100         /*!
 101          * \brief Get the number of currently managed restraints.
 102          *
 103          * \return number of restraints.
 104          *
 105          * \internal
 106          * Only considers the IRestraintPotential objects
 107          */
 108         unsigned long countRestraints() noexcept;
 109
 110         /*! \brief Obtain the ability to create a restraint MDModule
 111          *
 112          * Though the name is reminiscent of the evolving idea of a work specification, the
 113          * Spec here is just a list of restraint modules.
 114          *
 115          * \param restraint shared ownership of a restraint potential interface.
 116          * \param name key by which to reference the restraint.
 117          */
 118         void addToSpec(std::shared_ptr<gmx::IRestraintPotential> restraint,
 119                        const std::string                        &name);
 120
 121         /*!
 122          * \brief Get a copy of the current set of restraints to be applied.
 123          *
 124          * This function is to be used when launching a simulation to get the
 125          * restraint handles to bind, so it is not performance sensitive. A new
 126          * vector is returned with each call because it is unspecified whether
 127          * the set of handles point to the same objects on all threads or between
 128          * calls to getRestraints.
 129          *
 130          * \return a copy of the list of restraint potentials.
 131          */
 132         std::vector< std::shared_ptr<IRestraintPotential> > getRestraints() const;
 133
 134     private:
 135         class Impl;
 136         //! Ownership of the shared reference to the global manager.
 137         std::shared_ptr<Impl> instance_;
 138 };
 139
 140 }      // end namespace gmx
 141
 142 #endif //GROMACS_RESTRAINT_MANAGER_H