hillclimber 0.1.5a8__cp314-cp314-macosx_15_0_x86_64.whl

plumed/_lib/lib/plumed/patches/gromacs-2025.0.diff/src/gromacs/applied_forces/plumed/plumedMDModule.cpp

@@ -0,0 +1,162 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2024- 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.
+ */
+/*! \internal \file
+ * \brief
+ * Implements Plumed MDModule class
+ *
+ * \author Daniele Rapetti <drapetti@sissa.it>
+ * \ingroup module_applied_forces
+ */
+#include "gmxpre.h"
+
+#include "plumedMDModule.h"
+
+#include <memory>
+#include <string>
+
+#include "gromacs/domdec/localatomsetmanager.h"
+#include "gromacs/fileio/checkpoint.h"
+#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
+#include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/imdmodule.h"
+#include "gromacs/utility/keyvaluetreebuilder.h"
+
+#include "plumedOptions.h"
+#include "plumedforceprovider.h"
+
+class gmx_multisim_t;
+
+namespace gmx
+{
+
+namespace
+{
+
+/*! \internal
+ * \brief Plumed module
+ *
+ * Class that implements the plumed MDModule
+ */
+class PlumedMDModule final : public IMDModule
+{
+public:
+    //! \brief Construct the plumed module.
+    explicit PlumedMDModule() = default;
+    // Now callbacks for several kinds of MdModuleNotification are created
+    // and subscribed, and will be dispatched correctly at run time
+    // based on the type of the parameter required by the lambda.
+
+    /*! \brief Requests to be notified during pre-processing.
+     *
+     * Plumed does not act during the preprocessing phase of a simulation, so the input are ignored
+     */
+    void subscribeToPreProcessingNotifications(MDModulesNotifiers* /*notifier*/) override {}
+
+    /*! \brief Subscribe to MDModules notifications for information needed just before the simulation.
+     */
+    void subscribeToSimulationSetupNotifications(MDModulesNotifiers* notifier) override
+    {
+        // TODO: add a check for threadmpi (see #5104, https://gitlab.com/gromacs/gromacs/-/merge_requests/4367#note_2102475958, the manual and the force provider for the details)
+
+        // Access the plumed filename this is used to activate the plumed module
+        notifier->simulationSetupNotifier_.subscribe(
+                [this](const PlumedInputFilename& plumedFilename)
+                { this->options_.setPlumedFile(plumedFilename.plumedFilename_);
+                  this->options_.setReplex(plumedFilename.replex_);
+                 });
+        // Retrieve the Multisim options
+        notifier->simulationSetupNotifier_.subscribe(
+                [this](const gmx_multisim_t* ms)
+                { this->options_.setMultisim(ms); });
+        // Access the temperature if it is constant during the simulation
+        notifier->simulationSetupNotifier_.subscribe(
+                [this](const EnsembleTemperature& ensembleT)
+                { this->options_.setEnsembleTemperature(ensembleT); });
+        // Access of the topology
+        notifier->simulationSetupNotifier_.subscribe([this](const gmx_mtop_t& mtop)
+                                                     { this->options_.setTopology(mtop); });
+        // Retrieve the Communication Record during simulations setup
+        notifier->simulationSetupNotifier_.subscribe([this](const t_commrec& cr)
+                                                     { this->options_.setComm(cr); });
+        // setting the simulation time step
+        notifier->simulationSetupNotifier_.subscribe(
+                [this](const SimulationTimeStep& simulationTimeStep)
+                { this->options_.setSimulationTimeStep(simulationTimeStep.delta_t); });
+        // Retrieve the starting behavior
+        notifier->simulationSetupNotifier_.subscribe(
+                [this](const StartingBehavior& startingBehavior)
+                { this->options_.setStartingBehavior(startingBehavior); });
+        //  writing checkpoint data
+        notifier->checkpointingNotifier_.subscribe(
+                [this](MDModulesWriteCheckpointData /*checkpointData*/)
+                {
+                    if (options_.active())
+                    {
+                        plumedForceProvider_->writeCheckpointData();
+                    }
+                });
+    }
+
+    //! From IMDModule
+    IMdpOptionProvider* mdpOptionProvider() override { return nullptr; }
+    //! From IMDModule
+    IMDOutputProvider* outputProvider() override
+    { // Plumed provide its own output
+        return nullptr;
+    }
+    //! From IMDModule - Adds this module to the force providers if active
+    void initForceProviders(ForceProviders* forceProviders) override
+    {
+        if (options_.active())
+        {
+            plumedForceProvider_ = std::make_unique<PlumedForceProvider>(options_.options());
+            forceProviders->addForceProvider(plumedForceProvider_.get(), "Plumed");
+        }
+    }
+
+
+private:
+    //! Parameters that become available at simulation setup time.
+    PlumedOptionProvider options_{};
+    //! Object that evaluates the forces
+    std::unique_ptr<PlumedForceProvider> plumedForceProvider_{};
+};
+
+} // namespace
+
+std::unique_ptr<IMDModule> PlumedModuleInfo::create()
+{
+    return std::make_unique<PlumedMDModule>();
+}
+} // namespace gmx

plumed/_lib/lib/plumed/patches/gromacs-2025.0.diff/src/gromacs/applied_forces/plumed/plumedMDModule.cpp.preplumed

@@ -0,0 +1,154 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2024- 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.
+ */
+/*! \internal \file
+ * \brief
+ * Implements Plumed MDModule class
+ *
+ * \author Daniele Rapetti <drapetti@sissa.it>
+ * \ingroup module_applied_forces
+ */
+#include "gmxpre.h"
+
+#include "plumedMDModule.h"
+
+#include <memory>
+#include <string>
+
+#include "gromacs/domdec/localatomsetmanager.h"
+#include "gromacs/fileio/checkpoint.h"
+#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
+#include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/imdmodule.h"
+#include "gromacs/utility/keyvaluetreebuilder.h"
+
+#include "plumedOptions.h"
+#include "plumedforceprovider.h"
+
+namespace gmx
+{
+
+namespace
+{
+
+/*! \internal
+ * \brief Plumed module
+ *
+ * Class that implements the plumed MDModule
+ */
+class PlumedMDModule final : public IMDModule
+{
+public:
+    //! \brief Construct the plumed module.
+    explicit PlumedMDModule() = default;
+    // Now callbacks for several kinds of MdModuleNotification are created
+    // and subscribed, and will be dispatched correctly at run time
+    // based on the type of the parameter required by the lambda.
+
+    /*! \brief Requests to be notified during pre-processing.
+     *
+     * Plumed does not act during the preprocessing phase of a simulation, so the input are ignored
+     */
+    void subscribeToPreProcessingNotifications(MDModulesNotifiers* /*notifier*/) override {}
+
+    /*! \brief Subscribe to MDModules notifications for information needed just before the simulation.
+     */
+    void subscribeToSimulationSetupNotifications(MDModulesNotifiers* notifier) override
+    {
+        // TODO: add a check for threadmpi (see #5104, https://gitlab.com/gromacs/gromacs/-/merge_requests/4367#note_2102475958, the manual and the force provider for the details)
+
+        // Access the plumed filename this is used to activate the plumed module
+        notifier->simulationSetupNotifier_.subscribe(
+                [this](const PlumedInputFilename& plumedFilename)
+                { this->options_.setPlumedFile(plumedFilename.plumedFilename_); });
+        // Access the temperature if it is constant during the simulation
+        notifier->simulationSetupNotifier_.subscribe(
+                [this](const EnsembleTemperature& ensembleT)
+                { this->options_.setEnsembleTemperature(ensembleT); });
+        // Access of the topology
+        notifier->simulationSetupNotifier_.subscribe([this](const gmx_mtop_t& mtop)
+                                                     { this->options_.setTopology(mtop); });
+        // Retrieve the Communication Record during simulations setup
+        notifier->simulationSetupNotifier_.subscribe([this](const t_commrec& cr)
+                                                     { this->options_.setComm(cr); });
+        // setting the simulation time step
+        notifier->simulationSetupNotifier_.subscribe(
+                [this](const SimulationTimeStep& simulationTimeStep)
+                { this->options_.setSimulationTimeStep(simulationTimeStep.delta_t); });
+        // Retrieve the starting behavior
+        notifier->simulationSetupNotifier_.subscribe(
+                [this](const StartingBehavior& startingBehavior)
+                { this->options_.setStartingBehavior(startingBehavior); });
+        //  writing checkpoint data
+        notifier->checkpointingNotifier_.subscribe(
+                [this](MDModulesWriteCheckpointData /*checkpointData*/)
+                {
+                    if (options_.active())
+                    {
+                        plumedForceProvider_->writeCheckpointData();
+                    }
+                });
+    }
+
+    //! From IMDModule
+    IMdpOptionProvider* mdpOptionProvider() override { return nullptr; }
+    //! From IMDModule
+    IMDOutputProvider* outputProvider() override
+    { // Plumed provide its own output
+        return nullptr;
+    }
+    //! From IMDModule - Adds this module to the force providers if active
+    void initForceProviders(ForceProviders* forceProviders) override
+    {
+        if (options_.active())
+        {
+            plumedForceProvider_ = std::make_unique<PlumedForceProvider>(options_.options());
+            forceProviders->addForceProvider(plumedForceProvider_.get(), "Plumed");
+        }
+    }
+
+
+private:
+    //! Parameters that become available at simulation setup time.
+    PlumedOptionProvider options_{};
+    //! Object that evaluates the forces
+    std::unique_ptr<PlumedForceProvider> plumedForceProvider_{};
+};
+
+} // namespace
+
+std::unique_ptr<IMDModule> PlumedModuleInfo::create()
+{
+    return std::make_unique<PlumedMDModule>();
+}
+} // namespace gmx

plumed/_lib/lib/plumed/patches/gromacs-2025.0.diff/src/gromacs/applied_forces/plumed/plumedOptions.cpp

@@ -0,0 +1,107 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2024- 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.
+ */
+/*! \internal \file
+ * \brief
+ * Defines options for Plumed. This class handles parameters set during
+ * pre-processing time.
+ *
+ * \author Daniele Rapetti <drapetti@sissa.it>
+ * \ingroup module_applied_forces
+ */
+#include "plumedOptions.h"
+
+#include "gromacs/math/vec.h"
+#include "gromacs/mdrunutility/handlerestart.h"
+#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
+#include "gromacs/topology/topology.h"
+
+namespace gmx
+{
+
+void PlumedOptionProvider::setTopology(const gmx_mtop_t& mtop)
+{
+    opts_.natoms_ = mtop.natoms;
+}
+
+void PlumedOptionProvider::setEnsembleTemperature(const EnsembleTemperature& temp)
+{
+    if (temp.constantEnsembleTemperature_)
+    {
+        opts_.ensembleTemperature_ = temp.constantEnsembleTemperature_;
+    }
+}
+
+void PlumedOptionProvider::setPlumedFile(const std::optional<std::string>& fname)
+{
+    if (fname.has_value())
+    {
+        opts_.active_     = true;
+        opts_.plumedFile_ = fname.value();
+    }
+}
+void PlumedOptionProvider::setReplex(bool replex)
+{
+    opts_.replex_     = replex;
+}
+const PlumedOptions& PlumedOptionProvider::options() const
+{
+    return opts_;
+}
+
+void PlumedOptionProvider::setSimulationTimeStep(double timeStep)
+{
+    opts_.simulationTimeStep_ = timeStep;
+}
+
+void PlumedOptionProvider::setStartingBehavior(const StartingBehavior& behavior)
+{
+    opts_.startingBehavior_ = behavior;
+}
+
+void PlumedOptionProvider::setComm(const t_commrec& cr)
+{
+    opts_.cr_ = &cr;
+}
+
+bool PlumedOptionProvider::active() const
+{
+    return opts_.active_;
+}
+
+void PlumedOptionProvider::setMultisim(const gmx_multisim_t* ms)
+{
+    opts_.ms_ = ms;
+}
+
+} // namespace gmx

plumed/_lib/lib/plumed/patches/gromacs-2025.0.diff/src/gromacs/applied_forces/plumed/plumedOptions.cpp.preplumed

@@ -0,0 +1,99 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2024- 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.
+ */
+/*! \internal \file
+ * \brief
+ * Defines options for Plumed. This class handles parameters set during
+ * pre-processing time.
+ *
+ * \author Daniele Rapetti <drapetti@sissa.it>
+ * \ingroup module_applied_forces
+ */
+#include "plumedOptions.h"
+
+#include "gromacs/math/vec.h"
+#include "gromacs/mdrunutility/handlerestart.h"
+#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
+#include "gromacs/topology/topology.h"
+
+namespace gmx
+{
+
+void PlumedOptionProvider::setTopology(const gmx_mtop_t& mtop)
+{
+    opts_.natoms_ = mtop.natoms;
+}
+
+void PlumedOptionProvider::setEnsembleTemperature(const EnsembleTemperature& temp)
+{
+    if (temp.constantEnsembleTemperature_)
+    {
+        opts_.ensembleTemperature_ = temp.constantEnsembleTemperature_;
+    }
+}
+
+void PlumedOptionProvider::setPlumedFile(const std::optional<std::string>& fname)
+{
+    if (fname.has_value())
+    {
+        opts_.active_     = true;
+        opts_.plumedFile_ = fname.value();
+    }
+}
+const PlumedOptions& PlumedOptionProvider::options() const
+{
+    return opts_;
+}
+
+void PlumedOptionProvider::setSimulationTimeStep(double timeStep)
+{
+    opts_.simulationTimeStep_ = timeStep;
+}
+
+void PlumedOptionProvider::setStartingBehavior(const StartingBehavior& behavior)
+{
+    opts_.startingBehavior_ = behavior;
+}
+
+void PlumedOptionProvider::setComm(const t_commrec& cr)
+{
+    opts_.cr_ = &cr;
+}
+
+bool PlumedOptionProvider::active() const
+{
+    return opts_.active_;
+}
+
+
+} // namespace gmx

plumed/_lib/lib/plumed/patches/gromacs-2025.0.diff/src/gromacs/applied_forces/plumed/plumedOptions.h

@@ -0,0 +1,120 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2024- 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.
+ */
+/*! \internal \file
+ * \brief
+ * Declares options for PLUMED. This class handles parameters set during
+ * pre-processing time.
+ *
+ * \author Daniele Rapetti <drapetti@sissa.it>
+ * \ingroup module_applied_forces
+ */
+#ifndef GMX_APPLIED_FORCES_PLUMEDOPTIONPROVIDER_H
+#define GMX_APPLIED_FORCES_PLUMEDOPTIONPROVIDER_H
+
+#include <optional>
+#include <string>
+
+#include "gromacs/utility/real.h"
+
+struct gmx_mtop_t;
+struct gmx_multisim_t;
+struct t_commrec;
+
+namespace gmx
+{
+enum class StartingBehavior;
+struct EnsembleTemperature;
+
+struct PlumedOptions
+{
+    std::string         plumedFile_;
+    int                 natoms_;
+    const t_commrec*    cr_;
+    const gmx_multisim_t* ms_;
+    real                simulationTimeStep_;
+    std::optional<real> ensembleTemperature_{};
+    StartingBehavior    startingBehavior_{};
+    bool                active_{ false };
+    bool                replex_{ false };
+};
+
+class PlumedOptionProvider
+{
+public:
+    /*! @brief Sets the needed informations from the topology object
+     *
+     * As now oly hte number of atoms is fetched
+     * @param mtop topology object
+     */
+    void setTopology(const gmx_mtop_t& mtop);
+    /*! @brief Sets the (eventual) ensemble temperature
+     *  @param temp the object with the optional temperature
+     */
+    void setEnsembleTemperature(const EnsembleTemperature& temp);
+    /*! @brief Sets the name of the PLUMED file to read
+     *
+     * When called, with a non empty string, it activates the PLUMED module
+     * this simulation.
+     *  @param  fname the (optional) name of the file
+     */
+    void setPlumedFile(const std::optional<std::string>& fname);
+    //PATCH:: set the replex flag
+    void setReplex(bool replex);
+    /*! @brief Sets the timestep
+     * @param timeStep the timestep value
+     */
+    void setSimulationTimeStep(double timeStep);
+    /*! @brief Sets the starting beahviour of the simulation
+     * @param startingBehavior the starting behaviopur object
+     */
+    void setStartingBehavior(const StartingBehavior& startingBehavior);
+    /*! @brief Sets the address to the communication record object
+     * @param cr  the Communication Record object
+     */
+    void setComm(const t_commrec& cr);
+    /*! @brief Sets the address to the multisimulation object
+     * @param ms  the address to the multisimulation object
+     */
+    void setMultisim(const gmx_multisim_t* ms);
+    //! @brief returns the active status of the module
+    bool active() const;
+
+    //! @brief returns a reference to the internal PlumedOptions element
+    const PlumedOptions& options() const;
+
+private:
+    PlumedOptions opts_;
+};
+} // namespace gmx
+#endif // GMX_APPLIED_FORCES_PLUMEDOPTIONPROVIDER_H