api/cpp/gmxapi/system.cpp

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  35
  36 #include "gmxapi/system.h"
  37
  38 #include <array>
  39
  40 #include "gromacs/utility.h"
  41 #include <memory>
  42 #include "gromacs/mdrun/runner.h"
  43
  44 #include "gmxapi/context.h"
  45 #include "gmxapi/md.h"
  46 #include "gmxapi/session.h"
  47 #include "gmxapi/status.h"
  48 #include "gmxapi/system.h"
  49
  50 #include "system_impl.h"
  51 #include "workflow.h"
  52
  53 namespace gmxapi
  54 {
  55
  56 //! \cond
  57 System::Impl::~Impl() = default;
  58
  59 System::Impl::Impl(System::Impl&&) noexcept = default;
  60
  61 System::Impl& System::Impl::operator=(System::Impl&& source) noexcept
  62 {
  63     if (this != &source)
  64     {
  65         workflow_.swap(source.workflow_);
  66     }
  67     return *this;
  68 }
  69 //! \endcond
  70
  71 std::shared_ptr<Session> System::launch(const std::shared_ptr<Context>& context)
  72 {
  73     return impl_->launch(context);
  74 }
  75
  76 //! \cond
  77 System::System(std::unique_ptr<Impl> implementation) : impl_{ std::move(implementation) }
  78 {
  79     GMX_ASSERT(impl_, "Constructor requires valid implementation object.");
  80 }
  81
  82 System::~System() = default;
  83 //! \endcond
  84
  85 System::System(System&&) noexcept = default;
  86
  87 System& System::operator=(System&&) noexcept = default;
  88
  89 System fromTprFile(const std::string& filename)
  90 {
  91     // TODO Confirm the file is readable and parseable and note unique
  92     // identifying information for when the work spec is used in a different
  93     // environment.
  94
  95     // Create a new Workflow instance.
  96     // TODO error handling
  97     auto workflow = Workflow::create(filename);
  98
  99     // This may produce errors or throw exceptions in the future, but as of
 100     // 0.0.3 only memory allocation errors are possible, and we do not have a
 101     // plan for how to recover from them.
 102     auto systemImpl = std::make_unique<System::Impl>(std::move(workflow));
 103     GMX_ASSERT(systemImpl, "Could not create a valid implementation object.");
 104     auto system = System(std::move(systemImpl));
 105
 106     // TODO Separate TPR information into appropriate abstractions.
 107     // The TPR file has enough information for us to
 108     //  1. choose an MD engine
 109     //  2. Get structure information
 110     //  3. Get topology information
 111     //  4. Get a lot of simulation and runtime parameters, but not all.
 112     // It does not have enough information on its own to determine much about the
 113     // necessary computation environment. That comes from environment
 114     // introspection and user runtime options.
 115
 116     return system;
 117 }
 118
 119 System::Impl::Impl(std::unique_ptr<gmxapi::Workflow> workflow) noexcept :
 120     workflow_(std::move(workflow)),
 121     spec_(std::make_shared<MDWorkSpec>())
 122 {
 123     GMX_ASSERT(workflow_, "Class invariant implies non-null workflow_ member");
 124     GMX_ASSERT(spec_, "Class invariant implies non-null work specification member.");
 125 }
 126
 127 std::shared_ptr<Session> System::Impl::launch(const std::shared_ptr<Context>& context)
 128 {
 129     std::shared_ptr<Session> session = nullptr;
 130     if (context != nullptr)
 131     {
 132         // TODO: gmxapi::Workflow, gmxapi::MDWorkSpec, and gmxapi::MDModule need sensible consolidation.
 133         session = context->launch(*workflow_);
 134         GMX_ASSERT(session, "Context::launch() expected to produce non-null session.");
 135
 136         for (auto&& module : spec_->getModules())
 137         {
 138             // TODO: This should be the job of the launching code that produces the Session.
 139             // Configure the restraints in a restraint manager made available to the session launcher.
 140             addSessionRestraint(session.get(), module);
 141         }
 142     }
 143     else
 144     {
 145         // we should log the error and return nullptr, but we have nowhere to set
 146         // a status object, by the described behavior.
 147     }
 148
 149     return session;
 150 }
 151
 152 } // end namespace gmxapi