src/api/cpp/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() :
  72     impl_ {std::make_unique<Impl>()}
  73 {
  74     GMX_ASSERT(impl_, "Expected non-null implementation object.");
  75 }
  76
  77 void MDWorkSpec::addModule(std::shared_ptr<gmxapi::MDModule> module)
  78 {
  79     GMX_ASSERT(impl_, "Expected non-null implementation object.");
  80     impl_->modules.emplace_back(std::move(module));
  81 }
  82
  83 std::vector < std::shared_ptr < gmxapi::MDModule>> &MDWorkSpec::getModules()
  84 {
  85     GMX_ASSERT(impl_, "Expected non-null implementation object.");
  86     return impl_->modules;
  87 }
  88
  89 MDWorkSpec::~MDWorkSpec() = default;
  90
  91 std::shared_ptr<::gmxapi::MDWorkSpec> MDHolder::getSpec()
  92 {
  93     GMX_ASSERT(impl_, "Expected non-null implementation object.");
  94     GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
  95     return impl_->spec_;
  96 }
  97
  98 std::shared_ptr<const ::gmxapi::MDWorkSpec> MDHolder::getSpec() const
  99 {
 100     GMX_ASSERT(impl_, "Expected non-null implementation object.");
 101     GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
 102     return impl_->spec_;
 103 }
 104
 105 MDHolder::MDHolder() :
 106     MDHolder {std::make_shared<MDWorkSpec>()}
 107 {
 108     GMX_ASSERT(impl_, "Expected non-null implementation object.");
 109     GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
 110 }
 111
 112 MDHolder::MDHolder(std::shared_ptr<MDWorkSpec> spec) :
 113     name_(),
 114     impl_(std::make_shared<MDHolder::Impl>(std::move(spec)))
 115 {
 116     GMX_ASSERT(impl_, "Expected non-null implementation object.");
 117     GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
 118 }
 119
 120 MDHolder::Impl::Impl(std::shared_ptr<MDWorkSpec> &&spec) :
 121     spec_ {spec}
 122 {
 123     GMX_ASSERT(spec_, "Expected non-null work specification.");
 124 }
 125
 126 MDHolder::MDHolder(std::string name) :
 127     MDHolder {}
 128 {
 129     name_ = std::move(name);
 130     GMX_ASSERT(impl_, "Expected non-null implementation object.");
 131     GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
 132 }
 133
 134 std::string MDHolder::name() const
 135 {
 136     return name_;
 137 }
 138
 139
 140 } //end namespace gmxapi