src/gromacs/restraint/manager.cpp

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  35
  36 /*! \internal \file
  37  * \brief Implement the restraint manager.
  38  *
  39  * \author M. Eric Irrgang <ericirrgang@gmail.com>
  40  *
  41  * \ingroup module_restraint
  42  */
  43
  44 #include "gmxpre.h"
  45
  46 #include "manager.h"
  47
  48 #include <iostream>
  49 #include <map>
  50 #include <memory>
  51 #include <mutex>
  52 #include <vector>
  53
  54 #include "gromacs/utility/exceptions.h"
  55
  56 namespace gmx
  57 {
  58
  59 /*! \internal
  60  * \brief Implementation class for restraint manager.
  61  */
  62 class RestraintManager::Impl
  63 {
  64     public:
  65
  66         /*!
  67          * \brief Implement Manager::addToSpec()
  68          *
  69          * \param restraint Handle to be added to the manager.
  70          * \param name Identifying string for restraint.
  71          */
  72         void add(std::shared_ptr<::gmx::IRestraintPotential> restraint, const std::string &name);
  73
  74         /*!
  75          * \brief Clear registered restraints and reset the manager.
  76          */
  77         void clear() noexcept;
  78
  79         /*!
  80          * \brief The list of configured restraints.
  81          *
  82          * Clients can extend the life of a restraint implementation object that
  83          * is being used by holding the shared_ptr handle. A RestraintManager::Impl is logically
  84          * const when its owning Manager is logically const, but the Manager can still
  85          * grant access to individual restraints.
  86          */
  87         std::vector< std::shared_ptr<::gmx::IRestraintPotential> > restraint_;
  88
  89     private:
  90         //! Regulate initialization of the shared resource when (re)initialized.
  91         static std::mutex initializationMutex_;
  92
  93 };
  94
  95 // Initialize static members
  96 std::mutex RestraintManager::Impl::initializationMutex_ {};
  97
  98
  99 void RestraintManager::Impl::add(std::shared_ptr<::gmx::IRestraintPotential> restraint, const std::string &name)
 100 {
 101     (void)name;
 102     restraint_.emplace_back(std::move(restraint));
 103 }
 104
 105 RestraintManager::RestraintManager() : instance_(std::make_shared<RestraintManager::Impl>()) {};
 106
 107 RestraintManager::~RestraintManager() = default;
 108
 109 void RestraintManager::Impl::clear() noexcept
 110 {
 111     std::lock_guard<std::mutex> lock(initializationMutex_);
 112     restraint_.resize(0);
 113 }
 114
 115 void RestraintManager::clear() noexcept
 116 {
 117     GMX_ASSERT(instance_, "instance_ member should never be null.");
 118     instance_->clear();
 119 }
 120
 121 void RestraintManager::addToSpec(std::shared_ptr<gmx::IRestraintPotential> puller,
 122                                  const std::string                        &name)
 123 {
 124     instance_->add(std::move(puller), name);
 125 }
 126
 127 std::vector< std::shared_ptr<IRestraintPotential> > RestraintManager::getRestraints() const
 128 {
 129     return instance_->restraint_;
 130 }
 131
 132 unsigned long RestraintManager::countRestraints() noexcept
 133 {
 134     return instance_->restraint_.size();
 135 }
 136
 137 } // end namespace gmx