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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 "workflow.h"
#include <memory>
#include <utility>
#include "gromacs/utility/gmxassert.h"
#include "gmxapi/exceptions.h"
#include "workflow_impl.h"
namespace gmxapi
{
NodeSpecification::~NodeSpecification() = default;
std::unique_ptr<NodeSpecification> MDNodeSpecification::clone()
{
GMX_ASSERT(!tprfilename_.empty(), "Need a non-empty filename string.");
std::unique_ptr<NodeSpecification> node = nullptr;
node = std::make_unique<MDNodeSpecification>(tprfilename_);
return node;
}
MDNodeSpecification::MDNodeSpecification(const std::string& filename) : tprfilename_{ filename }
{
GMX_ASSERT(!tprfilename_.empty(), "Need a non-empty filename string.");
}
NodeSpecification::paramsType MDNodeSpecification::params() const noexcept
{
return tprfilename_;
}
NodeKey Workflow::addNode(std::unique_ptr<NodeSpecification> spec)
{
// TODO capture provided NodeSpecification.
// Relates to gmxapi milestone 7, described at https://gitlab.com/gromacs/gromacs/-/issues/2585
throw gmxapi::MissingImplementationError("Member function not yet implemented or used.");
(void)spec;
return {};
}
std::unique_ptr<Workflow> Workflow::create(const std::string& filename)
{
const std::string name = "MD";
auto spec = std::make_unique<MDNodeSpecification>(filename);
Workflow::Impl graph;
graph.emplace(std::make_pair(name, std::move(spec)));
auto workflow = std::make_unique<Workflow>(std::move(graph));
return workflow;
}
std::unique_ptr<NodeSpecification> Workflow::getNode(const NodeKey& key) const noexcept
{
const Impl& graph = graph_;
GMX_ASSERT((graph.count(key) == 0) || (graph.count(key) == 1),
"Key should occur zero or one times.");
auto const iter = graph.find(key);
std::unique_ptr<NodeSpecification> node = nullptr;
if (iter == graph.end())
{
// key not found. Return nullptr.
// Alternatively, we could throw a WorkflowKeyError.
}
else
{
node = (*iter).second->clone();
}
return node;
}
Workflow::Workflow(Workflow::Impl&& impl) : graph_{ std::forward<Workflow::Impl>(impl) } {}
Workflow::Impl::const_iterator Workflow::cbegin() const
{
return graph_.cbegin();
}
Workflow::Impl::const_iterator Workflow::cend() const
{
return graph_.cend();
}
Workflow::Impl::const_iterator Workflow::begin() const
{
return graph_.cbegin();
}
Workflow::Impl::const_iterator Workflow::end() const
{
return graph_.cend();
}
} // end namespace gmxapi
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