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      * \brief Implement Manager::addToSpec()
  67      *
  68      * \param restraint Handle to be added to the manager.
  69      * \param name Identifying string for restraint.
  70      */
  71     void add(std::shared_ptr<::gmx::IRestraintPotential> restraint, const std::string& name);
  72
  73     /*!
  74      * \brief Clear registered restraints and reset the manager.
  75      */
  76     void clear() noexcept;
  77
  78     /*!
  79      * \brief The list of configured restraints.
  80      *
  81      * Clients can extend the life of a restraint implementation object that
  82      * is being used by holding the shared_ptr handle. A RestraintManager::Impl is logically
  83      * const when its owning Manager is logically const, but the Manager can still
  84      * grant access to individual restraints.
  85      */
  86     std::vector<std::shared_ptr<::gmx::IRestraintPotential>> restraint_;
  87
  88 private:
  89     //! Regulate initialization of the shared resource when (re)initialized.
  90     static std::mutex initializationMutex_;
  91 };
  92
  93 // Initialize static members
  94 std::mutex RestraintManager::Impl::initializationMutex_{};
  95
  96
  97 void RestraintManager::Impl::add(std::shared_ptr<::gmx::IRestraintPotential> restraint,
  98                                  const std::string&                          name)
  99 {
 100     (void)name;
 101     restraint_.emplace_back(std::move(restraint));
 102 }
 103
 104 RestraintManager::RestraintManager() : instance_(std::make_shared<RestraintManager::Impl>()){};
 105
 106 RestraintManager::~RestraintManager() = default;
 107
 108 void RestraintManager::Impl::clear() noexcept
 109 {
 110     std::lock_guard<std::mutex> lock(initializationMutex_);
 111     restraint_.resize(0);
 112 }
 113
 114 void RestraintManager::clear() noexcept
 115 {
 116     GMX_ASSERT(instance_, "instance_ member should never be null.");
 117     instance_->clear();
 118 }
 119
 120 void RestraintManager::addToSpec(std::shared_ptr<gmx::IRestraintPotential> puller, const std::string& name)
 121 {
 122     instance_->add(std::move(puller), name);
 123 }
 124
 125 std::vector<std::shared_ptr<IRestraintPotential>> RestraintManager::getRestraints() const
 126 {
 127     return instance_->restraint_;
 128 }
 129
 130 unsigned long RestraintManager::countRestraints() noexcept
 131 {
 132     return instance_->restraint_.size();
 133 }
 134
 135 } // end namespace gmx