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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.
*/
/*! \file
* \brief Implementation details for MD signalling support.
*
* \ingroup gmxapi_md
*/
#include "gmxapi/md/mdsignals.h"
#include <algorithm>
#include <atomic>
#include <memory>
#include <utility>
#include "gromacs/mdlib/simulationsignal.h"
#include "gromacs/mdrun/runner.h"
#include "gromacs/utility/gmxassert.h"
#include "gmxapi/exceptions.h"
#include "gmxapi/session.h"
#include "mdsignals.h"
#include "sessionresources.h"
namespace gmxapi
{
//! \cond
Signal::Signal(Signal&&) noexcept = default;
Signal& Signal::operator=(Signal&&) noexcept = default;
Signal::Signal(std::unique_ptr<SignalImpl> impl) : impl_{ std::move(impl) } {}
Signal::~Signal() = default;
void Signal::operator()()
{
impl_->call();
}
//! \endcond
void SignalManager::addSignaller(const std::string& name)
{
called_[name].store(false);
}
/*!
* Implement the SignalImpl interface to provide a logical AND for managed MD signals.
*
* The class is a signal issuer and a signal receiver, but
* \todo signals received by this operation and received by Mdrunner do not yet have a common interface.
*
* Tracks whether each registered input has issued a signal to this operation. When the
* final registered input issues `call()`, the LogicalAND issues `call()` on the output
* signal path.
*
* State is managed by the parent SignalManager. Client code should get a short-lived handle
* to a Signal wrapping this implementation object by calling SignalManager::getSignal()
* with the unique workflow operation name for the block of client code and a gmxapi::md::signals::STOP
* signal argument.
*
* Currently explicitly supports the MD stop signal only.
*
* Version gmxapi 0.0.6: Also, all registered restraints
* are automatically in the set of ANDed inputs.
*
* \ingroup gmxapi_md
*/
class SignalManager::LogicalAND : public Signal::SignalImpl
{
public:
/*!
* \brief Create short-lived signal issuer implementation.
*
* \param manager
* \param name
*
* Caller is responsible for ensuring that the object pointed to by
* manager remains valid for the life time of a LogicalAND instance.
*/
LogicalAND(SignalManager* manager, std::string name) : name_(std::move(name)), manager_(manager)
{
}
//! \cond
~LogicalAND() override = default;
//! \endcond
/*!
* \brief Sets the stop condition when the last issuer issues.
*
* Once all participating signal issuers have called for a stop signal,
* the stop condition state is updated to stopAtNextNSStep.
*/
void call() override
{
auto& callCounter = manager_->called_.at(name_);
callCounter.store(true);
using pairType = typename decltype(manager_->called_)::value_type;
if (std::all_of(manager_->called_.cbegin(),
manager_->called_.cend(),
[](const pairType& p) { return p.second.load(); }))
{
*manager_->state_ = gmx::StopSignal::stopAtNextNSStep;
}
}
private:
//! Named signal issuer for the current operation.
const std::string name_;
//! The manager that generated this function object.
SignalManager* manager_;
};
Signal SignalManager::getSignal(const std::string& name, md::signals signal)
{
if (called_.find(name) == called_.end())
{
std::string message = name + " is not registered for this signal.";
throw gmxapi::ProtocolError(std::move(message));
}
if (signal != md::signals::STOP)
{
throw gmxapi::MissingImplementationError("This signaller only handles stop signals.");
}
auto signalImpl = std::make_unique<LogicalAND>(this, name);
auto functor = Signal(std::move(signalImpl));
return functor;
}
Signal getMdrunnerSignal(SessionResources* resources, md::signals signal)
{
// while there is only one choice...
if (signal != md::signals::STOP)
{
throw gmxapi::MissingImplementationError("This signaller only handles stop signals.");
}
if (resources == nullptr)
{
throw gmxapi::UsageError(
"Caller must provide a valid SessionResources to getMdrunnerSignal.");
}
auto signaller = resources->getMdrunnerSignal(signal);
return signaller;
}
} // end namespace gmxapi
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