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/*
* This file is part of the GROMACS molecular simulation package.
*
* Copyright 2018- The GROMACS Authors
* and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
* Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
*
* 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.
*
* GROMACS is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public
* License along with GROMACS; if not, see
* https://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* If you want to redistribute modifications to GROMACS, please
* consider that scientific software is very special. Version
* control is crucial - bugs must be traceable. We will be happy to
* consider code for inclusion in the official distribution, but
* derived work must not be called official GROMACS. Details are found
* in the README & COPYING files - if they are missing, get the
* official version at https://www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out https://www.gromacs.org.
*/
#include "gmxapi/md.h"
#include <memory>
#include <utility>
#include "gromacs/mdtypes/state.h"
#include "gromacs/utility/gmxassert.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
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