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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/system.h"
#include <array>
#include <memory>
#include <utility>
#include <vector>
#include "gromacs/mdrun/runner.h"
#include "gromacs/utility.h"
#include "gromacs/utility/gmxassert.h"
#include "gmxapi/context.h"
#include "gmxapi/md.h"
#include "gmxapi/session.h"
#include "gmxapi/status.h"
#include "system_impl.h"
#include "workflow.h"
namespace gmxapi
{
//! \cond
System::Impl::~Impl() = default;
System::Impl::Impl(System::Impl&&) noexcept = default;
System::Impl& System::Impl::operator=(System::Impl&& source) noexcept
{
if (this != &source)
{
workflow_.swap(source.workflow_);
}
return *this;
}
//! \endcond
std::shared_ptr<Session> System::launch(const std::shared_ptr<Context>& context)
{
return impl_->launch(context);
}
//! \cond
System::System(std::unique_ptr<Impl> implementation) : impl_{ std::move(implementation) }
{
GMX_ASSERT(impl_, "Constructor requires valid implementation object.");
}
System::Impl* System::get() const
{
return impl_.get();
}
System::~System() = default;
//! \endcond
System::System(System&&) noexcept = default;
System& System::operator=(System&&) noexcept = default;
System fromTprFile(const std::string& filename)
{
// TODO Confirm the file is readable and parseable and note unique
// identifying information for when the work spec is used in a different
// environment.
// Create a new Workflow instance.
// TODO error handling
auto workflow = Workflow::create(filename);
// This may produce errors or throw exceptions in the future, but as of
// 0.0.3 only memory allocation errors are possible, and we do not have a
// plan for how to recover from them.
auto systemImpl = std::make_unique<System::Impl>(std::move(workflow));
GMX_ASSERT(systemImpl, "Could not create a valid implementation object.");
auto system = System(std::move(systemImpl));
// TODO Separate TPR information into appropriate abstractions.
// The TPR file has enough information for us to
// 1. choose an MD engine
// 2. Get structure information
// 3. Get topology information
// 4. Get a lot of simulation and runtime parameters, but not all.
// It does not have enough information on its own to determine much about the
// necessary computation environment. That comes from environment
// introspection and user runtime options.
return system;
}
std::shared_ptr<Workflow> getWork(const System::Impl& system)
{
return system.workflow_;
}
System::Impl::Impl(std::unique_ptr<gmxapi::Workflow> workflow) noexcept :
workflow_(std::move(workflow)), spec_(std::make_shared<MDWorkSpec>())
{
GMX_ASSERT(workflow_, "Class invariant implies non-null workflow_ member");
GMX_ASSERT(spec_, "Class invariant implies non-null work specification member.");
}
std::shared_ptr<Session> System::Impl::launch(const std::shared_ptr<Context>& context)
{
std::shared_ptr<Session> session = nullptr;
if (context != nullptr)
{
// TODO: gmxapi::Workflow, gmxapi::MDWorkSpec, and gmxapi::MDModule need sensible consolidation.
session = context->launch(*workflow_);
GMX_ASSERT(session, "Context::launch() expected to produce non-null session.");
for (auto&& module : spec_->getModules())
{
// TODO: This should be the job of the launching code that produces the Session.
// Configure the restraints in a restraint manager made available to the session launcher.
addSessionRestraint(session.get(), module);
}
}
else
{
// we should log the error and return nullptr, but we have nowhere to set
// a status object, by the described behavior.
}
return session;
}
} // end namespace gmxapi
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