text: /*
   * This file is part of the GROMACS molecular simulation package.
   *
   * Copyright (c) 2018,2020, by the GROMACS development team, led by
   * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   * and including many others, as listed in the AUTHORS file in the
   * top-level source directory and at http://www.gromacs.org.
   *
   * GROMACS is free software; you can redistribute it and/or
   * modify it under the terms of the GNU Lesser General Public License
   * as published by the Free Software Foundation; either version 2.1
   * of the License, or (at your option) any later version.
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   * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
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  #include "gmxapi/md.h"
  
  #include <memory>
  
  #include "gromacs/mdtypes/state.h"
  #include "gromacs/utility/keyvaluetree.h"
  
  #include "gmxapi/gmxapi.h"
  #include "gmxapi/md/mdmodule.h"
  
  #include "md_impl.h"
  
  namespace gmxapi
  {
  
  const char* MDHolder::api_name = MDHolder_Name;
  
  //! \cond internal
  class MDWorkSpec::Impl
  {
  public:
      /*!
       * \brief container of objects glued together by the client.
       *
       * Note that the client can't be trusted to keep alive or destroy these,
       * and we do not yet have sufficient abstraction layers to allow the
       * client to interact asynchronously with code supporting MD simulation
       * through truly separate handles to the underlying objects, so ownership
       * is amongst the collaborators of the gmxapi::MDModule.
       * \todo Pass factory function objects instead of shared handles.
       * \todo Consolidate MDWorkSpec and gmxapi::Workflow under new Context umbrella.
       */
      std::vector<std::shared_ptr<gmxapi::MDModule>> modules;
  };
  //! \endcond
  
  MDWorkSpec::MDWorkSpec() : impl_{ std::make_unique<Impl>() }
  {
      GMX_ASSERT(impl_, "Expected non-null implementation object.");
  }
  
  void MDWorkSpec::addModule(std::shared_ptr<gmxapi::MDModule> module)
  {
      GMX_ASSERT(impl_, "Expected non-null implementation object.");
      impl_->modules.emplace_back(std::move(module));
  }
  
  std::vector<std::shared_ptr<gmxapi::MDModule>>& MDWorkSpec::getModules()
  {
      GMX_ASSERT(impl_, "Expected non-null implementation object.");
      return impl_->modules;
  }
  
  MDWorkSpec::~MDWorkSpec() = default;
  
  std::shared_ptr<::gmxapi::MDWorkSpec> MDHolder::getSpec()
  {
      GMX_ASSERT(impl_, "Expected non-null implementation object.");
      GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
      return impl_->spec_;
  }
  
  std::shared_ptr<const ::gmxapi::MDWorkSpec> MDHolder::getSpec() const
  {
      GMX_ASSERT(impl_, "Expected non-null implementation object.");
      GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
      return impl_->spec_;
  }
  
  MDHolder::MDHolder() : MDHolder{ std::make_shared<MDWorkSpec>() }
  {
      GMX_ASSERT(impl_, "Expected non-null implementation object.");
      GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
  }
  
  MDHolder::MDHolder(std::shared_ptr<MDWorkSpec> spec) :
      impl_(std::make_shared<MDHolder::Impl>(std::move(spec)))
  {
      GMX_ASSERT(impl_, "Expected non-null implementation object.");
      GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
  }
  
  MDHolder::Impl::Impl(std::shared_ptr<MDWorkSpec>&& spec) : spec_{ spec }
  {
      GMX_ASSERT(spec_, "Expected non-null work specification.");
  }
  
  MDHolder::MDHolder(std::string name) : MDHolder{}
  {
      name_ = std::move(name);
      GMX_ASSERT(impl_, "Expected non-null implementation object.");
      GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
  }
  
  std::string MDHolder::name() const
  {
      return name_;
  }
  
  
  } // end namespace gmxapi
  