api/cpp/gmxapi/md.cpp

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  35 #include "gmxapi/md.h"
  36
  37 #include <memory>
  38
  39 #include "gromacs/mdtypes/state.h"
  40 #include "gromacs/utility/keyvaluetree.h"
  41
  42 #include "gmxapi/gmxapi.h"
  43 #include "gmxapi/md/mdmodule.h"
  44
  45 #include "md_impl.h"
  46
  47 namespace gmxapi
  48 {
  49
  50 const char* MDHolder::api_name = MDHolder_Name;
  51
  52 //! \cond internal
  53 class MDWorkSpec::Impl
  54 {
  55 public:
  56     /*!
  57      * \brief container of objects glued together by the client.
  58      *
  59      * Note that the client can't be trusted to keep alive or destroy these,
  60      * and we do not yet have sufficient abstraction layers to allow the
  61      * client to interact asynchronously with code supporting MD simulation
  62      * through truly separate handles to the underlying objects, so ownership
  63      * is amongst the collaborators of the gmxapi::MDModule.
  64      * \todo Pass factory function objects instead of shared handles.
  65      * \todo Consolidate MDWorkSpec and gmxapi::Workflow under new Context umbrella.
  66      */
  67     std::vector<std::shared_ptr<gmxapi::MDModule>> modules;
  68 };
  69 //! \endcond
  70
  71 MDWorkSpec::MDWorkSpec() : impl_{ std::make_unique<Impl>() }
  72 {
  73     GMX_ASSERT(impl_, "Expected non-null implementation object.");
  74 }
  75
  76 void MDWorkSpec::addModule(std::shared_ptr<gmxapi::MDModule> module)
  77 {
  78     GMX_ASSERT(impl_, "Expected non-null implementation object.");
  79     impl_->modules.emplace_back(std::move(module));
  80 }
  81
  82 std::vector<std::shared_ptr<gmxapi::MDModule>>& MDWorkSpec::getModules()
  83 {
  84     GMX_ASSERT(impl_, "Expected non-null implementation object.");
  85     return impl_->modules;
  86 }
  87
  88 MDWorkSpec::~MDWorkSpec() = default;
  89
  90 std::shared_ptr<::gmxapi::MDWorkSpec> MDHolder::getSpec()
  91 {
  92     GMX_ASSERT(impl_, "Expected non-null implementation object.");
  93     GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
  94     return impl_->spec_;
  95 }
  96
  97 std::shared_ptr<const ::gmxapi::MDWorkSpec> MDHolder::getSpec() const
  98 {
  99     GMX_ASSERT(impl_, "Expected non-null implementation object.");
 100     GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
 101     return impl_->spec_;
 102 }
 103
 104 MDHolder::MDHolder() : MDHolder{ std::make_shared<MDWorkSpec>() }
 105 {
 106     GMX_ASSERT(impl_, "Expected non-null implementation object.");
 107     GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
 108 }
 109
 110 MDHolder::MDHolder(std::shared_ptr<MDWorkSpec> spec) :
 111     impl_(std::make_shared<MDHolder::Impl>(std::move(spec)))
 112 {
 113     GMX_ASSERT(impl_, "Expected non-null implementation object.");
 114     GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
 115 }
 116
 117 MDHolder::Impl::Impl(std::shared_ptr<MDWorkSpec>&& spec) : spec_{ spec }
 118 {
 119     GMX_ASSERT(spec_, "Expected non-null work specification.");
 120 }
 121
 122 MDHolder::MDHolder(std::string name) : MDHolder{}
 123 {
 124     name_ = std::move(name);
 125     GMX_ASSERT(impl_, "Expected non-null implementation object.");
 126     GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
 127 }
 128
 129 std::string MDHolder::name() const
 130 {
 131     return name_;
 132 }
 133
 134
 135 } // end namespace gmxapi