2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2018, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 #include "gmxapi/system.h"
40 #include "gromacs/utility.h"
42 #include "gromacs/mdrun/runner.h"
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"
50 #include "system-impl.h"
57 System::Impl::~Impl() = default;
59 System::Impl::Impl(System::Impl &&) noexcept = default;
61 System::Impl &System::Impl::operator=(System::Impl &&source) noexcept
65 workflow_.swap(source.workflow_);
71 std::shared_ptr<Session> System::launch(const std::shared_ptr<Context> &context)
73 return impl_->launch(context);
77 System::System(std::unique_ptr<Impl> implementation) :
78 impl_ {std::move(implementation)}
80 GMX_ASSERT(impl_, "Constructor requires valid implementation object.");
83 System::~System() = default;
86 System::System(System &&) noexcept = default;
88 System &System::operator=(System &&) noexcept = default;
90 System fromTprFile(const std::string &filename)
92 // TODO Confirm the file is readable and parseable and note unique
93 // identifying information for when the work spec is used in a different
96 // Create a new Workflow instance.
97 // TODO error handling
98 auto workflow = Workflow::create(filename);
100 // This may produce errors or throw exceptions in the future, but as of
101 // 0.0.3 only memory allocation errors are possible, and we do not have a
102 // plan for how to recover from them.
103 auto systemImpl = std::make_unique<System::Impl>(std::move(workflow));
104 GMX_ASSERT(systemImpl, "Could not create a valid implementation object.");
105 auto system = System(std::move(systemImpl));
107 // TODO Separate TPR information into appropriate abstractions.
108 // The TPR file has enough information for us to
109 // 1. choose an MD engine
110 // 2. Get structure information
111 // 3. Get topology information
112 // 4. Get a lot of simulation and runtime parameters, but not all.
113 // It does not have enough information on its own to determine much about the
114 // necessary computation environment. That comes from environment
115 // introspection and user runtime options.
120 System::Impl::Impl(std::unique_ptr<gmxapi::Workflow> workflow) noexcept :
121 workflow_(std::move(workflow)),
122 spec_(std::make_shared<MDWorkSpec>())
124 GMX_ASSERT(workflow_, "Class invariant implies non-null workflow_ member");
125 GMX_ASSERT(spec_, "Class invariant implies non-null work specification member.");
128 std::shared_ptr<Session> System::Impl::launch(const std::shared_ptr<Context> &context)
130 std::shared_ptr<Session> session = nullptr;
131 if (context != nullptr)
133 // TODO: gmxapi::Workflow, gmxapi::MDWorkSpec, and gmxapi::MDModule need sensible consolidation.
134 session = context->launch(*workflow_);
135 GMX_ASSERT(session, "Context::launch() expected to produce non-null session.");
137 for (auto && module : spec_->getModules())
139 // TODO: This should be the job of the launching code that produces the Session.
140 // Configure the restraints in a restraint manager made available to the session launcher.
141 addSessionRestraint(session.get(),
147 // we should log the error and return nullptr, but we have nowhere to set
148 // a status object, by the described behavior.
154 } // end namespace gmxapi