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40 #include "gromacs/utility/gmxassert.h"
42 #include "workflow_impl.h"
47 NodeSpecification::~NodeSpecification() = default;
50 std::unique_ptr<NodeSpecification> MDNodeSpecification::clone()
52 GMX_ASSERT(!tprfilename_.empty(), "Need a non-empty filename string.");
53 std::unique_ptr<NodeSpecification> node = nullptr;
54 node = std::make_unique<MDNodeSpecification>(tprfilename_);
58 MDNodeSpecification::MDNodeSpecification(const std::string& filename) : tprfilename_{ filename }
60 GMX_ASSERT(!tprfilename_.empty(), "Need a non-empty filename string.");
63 NodeSpecification::paramsType MDNodeSpecification::params() const noexcept
68 NodeKey Workflow::addNode(std::unique_ptr<NodeSpecification> spec)
70 // TODO capture provided NodeSpecification.
71 // Relates to gmxapi milestone 7, described at https://redmine.gromacs.org/issues/2585
72 throw gmxapi::NotImplementedError("Member function not yet implemented or used.");
77 std::unique_ptr<Workflow> Workflow::create(const std::string& filename)
79 const std::string name = "MD";
80 auto spec = std::make_unique<MDNodeSpecification>(filename);
82 graph.emplace(std::make_pair(name, std::move(spec)));
83 auto workflow = std::make_unique<Workflow>(std::move(graph));
87 std::unique_ptr<NodeSpecification> Workflow::getNode(const NodeKey& key) const noexcept
89 const Impl& graph = graph_;
90 GMX_ASSERT((graph.count(key) == 0) || (graph.count(key) == 1),
91 "Key should occur zero or one times.");
92 auto const iter = graph.find(key);
93 std::unique_ptr<NodeSpecification> node = nullptr;
94 if (iter == graph.end())
96 // key not found. Return nullptr.
97 // Alternatively, we could throw a WorkflowKeyError.
101 node = (*iter).second->clone();
106 Workflow::Workflow(Workflow::Impl&& impl) : graph_{ std::forward<Workflow::Impl>(impl) } {}
108 Workflow::Impl::const_iterator Workflow::cbegin() const
110 return graph_.cbegin();
113 Workflow::Impl::const_iterator Workflow::cend() const
115 return graph_.cend();
118 Workflow::Impl::const_iterator Workflow::begin() const
120 return graph_.cbegin();
123 Workflow::Impl::const_iterator Workflow::end() const
125 return graph_.cend();
128 } // end namespace gmxapi