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36 #include "gmxapi/system.h"
41 #include "gromacs/utility.h"
42 #include "gromacs/mdrun/runner.h"
44 #include "gmxapi/context.h"
45 #include "gmxapi/md.h"
46 #include "gmxapi/session.h"
47 #include "gmxapi/status.h"
49 #include "system_impl.h"
56 System::Impl::~Impl() = default;
58 System::Impl::Impl(System::Impl&&) noexcept = default;
60 System::Impl& System::Impl::operator=(System::Impl&& source) noexcept
64 workflow_.swap(source.workflow_);
70 std::shared_ptr<Session> System::launch(const std::shared_ptr<Context>& context)
72 return impl_->launch(context);
76 System::System(std::unique_ptr<Impl> implementation) : impl_{ std::move(implementation) }
78 GMX_ASSERT(impl_, "Constructor requires valid implementation object.");
80 System::Impl* System::get() const
85 System::~System() = default;
88 System::System(System&&) noexcept = default;
90 System& System::operator=(System&&) noexcept = default;
92 System fromTprFile(const std::string& filename)
94 // TODO Confirm the file is readable and parseable and note unique
95 // identifying information for when the work spec is used in a different
98 // Create a new Workflow instance.
99 // TODO error handling
100 auto workflow = Workflow::create(filename);
102 // This may produce errors or throw exceptions in the future, but as of
103 // 0.0.3 only memory allocation errors are possible, and we do not have a
104 // plan for how to recover from them.
105 auto systemImpl = std::make_unique<System::Impl>(std::move(workflow));
106 GMX_ASSERT(systemImpl, "Could not create a valid implementation object.");
107 auto system = System(std::move(systemImpl));
109 // TODO Separate TPR information into appropriate abstractions.
110 // The TPR file has enough information for us to
111 // 1. choose an MD engine
112 // 2. Get structure information
113 // 3. Get topology information
114 // 4. Get a lot of simulation and runtime parameters, but not all.
115 // It does not have enough information on its own to determine much about the
116 // necessary computation environment. That comes from environment
117 // introspection and user runtime options.
122 std::shared_ptr<Workflow> getWork(const System::Impl& system)
124 return system.workflow_;
127 System::Impl::Impl(std::unique_ptr<gmxapi::Workflow> workflow) noexcept :
128 workflow_(std::move(workflow)),
129 spec_(std::make_shared<MDWorkSpec>())
131 GMX_ASSERT(workflow_, "Class invariant implies non-null workflow_ member");
132 GMX_ASSERT(spec_, "Class invariant implies non-null work specification member.");
135 std::shared_ptr<Session> System::Impl::launch(const std::shared_ptr<Context>& context)
137 std::shared_ptr<Session> session = nullptr;
138 if (context != nullptr)
140 // TODO: gmxapi::Workflow, gmxapi::MDWorkSpec, and gmxapi::MDModule need sensible consolidation.
141 session = context->launch(*workflow_);
142 GMX_ASSERT(session, "Context::launch() expected to produce non-null session.");
144 for (auto&& module : spec_->getModules())
146 // TODO: This should be the job of the launching code that produces the Session.
147 // Configure the restraints in a restraint manager made available to the session launcher.
148 addSessionRestraint(session.get(), module);
153 // we should log the error and return nullptr, but we have nowhere to set
154 // a status object, by the described behavior.
160 } // end namespace gmxapi