src/api/cpp/workflow.cpp

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  35
  36 #include "workflow.h"
  37
  38 #include <memory>
  39
  40 #include "gromacs/utility/gmxassert.h"
  41
  42 #include "workflow-impl.h"
  43
  44 namespace gmxapi
  45 {
  46
  47 NodeSpecification::~NodeSpecification() = default;
  48
  49
  50 std::unique_ptr<NodeSpecification> MDNodeSpecification::clone()
  51 {
  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_);
  55     return node;
  56 }
  57
  58 MDNodeSpecification::MDNodeSpecification(const std::string &filename) :
  59     tprfilename_ {std::move(filename)}
  60 {
  61     GMX_ASSERT(!tprfilename_.empty(), "Need a non-empty filename string.");
  62 }
  63
  64 NodeSpecification::paramsType MDNodeSpecification::params() const noexcept
  65 {
  66     return tprfilename_;
  67 }
  68
  69 NodeKey Workflow::addNode(std::unique_ptr<NodeSpecification> spec)
  70 {
  71     // TODO capture provided NodeSpecification.
  72     // Relates to gmxapi milestone 7, described at https://redmine.gromacs.org/issues/2585
  73     throw gmxapi::NotImplementedError("Member function not yet implemented or used.");
  74     (void)spec;
  75     return {};
  76 }
  77
  78 std::unique_ptr<Workflow> Workflow::create(const std::string &filename)
  79 {
  80     const std::string name = "MD";
  81     auto              spec = std::make_unique<MDNodeSpecification>(filename);
  82     Workflow::Impl    graph;
  83     graph.emplace(std::make_pair(name, std::move(spec)));
  84     auto              workflow = std::make_unique<Workflow>(std::move(graph));
  85     return workflow;
  86 }
  87
  88 std::unique_ptr<NodeSpecification> Workflow::getNode(const NodeKey &key) const noexcept
  89 {
  90     const Impl &graph = graph_;
  91     GMX_ASSERT((graph.count(key) == 0) || (graph.count(key) == 1), "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())
  95     {
  96         // key not found. Return nullptr.
  97         // Alternatively, we could throw a WorkflowKeyError.
  98     }
  99     else
 100     {
 101         node = (*iter).second->clone();
 102     }
 103     return node;
 104 }
 105
 106 Workflow::Workflow(Workflow::Impl &&impl) :
 107     graph_ {std::forward<Workflow::Impl>(impl)}
 108 {}
 109
 110 Workflow::Impl::const_iterator Workflow::cbegin() const
 111 {
 112     return graph_.cbegin();
 113 }
 114
 115 Workflow::Impl::const_iterator Workflow::cend() const
 116 {
 117     return graph_.cend();
 118 }
 119
 120 Workflow::Impl::const_iterator Workflow::begin() const
 121 {
 122     return graph_.cbegin();
 123 }
 124
 125 Workflow::Impl::const_iterator Workflow::end() const
 126 {
 127     return graph_.cend();
 128 }
 129
 130 } // end namespace gmxapi