2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2021, 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 * \brief Declares the element performing first-order pressure coupling for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
41 * This header is only used within the modular simulator module
44 #ifndef GMX_MODULARSIMULATOR_FIRSTORDERPRESSURECOUPLING_H
45 #define GMX_MODULARSIMULATOR_FIRSTORDERPRESSURECOUPLING_H
47 #include "modularsimulatorinterfaces.h"
52 enum class PressureCoupling;
57 class FreeEnergyPerturbationData;
58 class GlobalCommunicationHelper;
59 class LegacySimulatorData;
61 class ModularSimulatorAlgorithmBuilderHelper;
62 class ObservablesReducer;
63 class StatePropagatorData;
66 * \brief Element performing first-order pressure coupling
68 * This element implements the first-order pressure coupling algorithms
69 * (Berendesen, c-rescale).
71 class FirstOrderPressureCoupling final : public ISimulatorElement, public ICheckpointHelperClient
75 FirstOrderPressureCoupling(int couplingFrequency,
77 real couplingTimeStep,
78 StatePropagatorData* statePropagatorData,
79 EnergyData* energyData,
81 const t_inputrec* inputrec,
82 const MDAtoms* mdAtoms,
84 ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy);
86 void scheduleTask(Step step, Time time, const RegisterRunFunction& function) override;
87 //! Setup - initialize relative box matrix
88 void elementSetup() override;
89 //! No teardown needed
90 void elementTeardown() override{};
92 //! ICheckpointHelperClient write checkpoint implementation
93 void saveCheckpointState(std::optional<WriteCheckpointData> checkpointData, const t_commrec* cr) override;
94 //! ICheckpointHelperClient read checkpoint implementation
95 void restoreCheckpointState(std::optional<ReadCheckpointData> checkpointData, const t_commrec* cr) override;
96 //! ICheckpointHelperClient key implementation
97 const std::string& clientID() override;
99 /*! \brief Factory method implementation
101 * \param legacySimulatorData Pointer allowing access to simulator level data
102 * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
103 * \param statePropagatorData Pointer to the \c StatePropagatorData object
104 * \param energyData Pointer to the \c EnergyData object
105 * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
106 * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
107 * \param observablesReducer Pointer to the \c ObservablesReducer object
108 * \param offset The step offset at which the barostat is applied
109 * \param reportPreviousStepConservedEnergy Report the previous or the current step conserved energy
111 * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
113 static ISimulatorElement*
114 getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
115 ModularSimulatorAlgorithmBuilderHelper* builderHelper,
116 StatePropagatorData* statePropagatorData,
117 EnergyData* energyData,
118 FreeEnergyPerturbationData gmx_unused* freeEnergyPerturbationData,
119 GlobalCommunicationHelper gmx_unused* globalCommunicationHelper,
120 ObservablesReducer* observablesReducer,
122 ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy);
125 //! Calculate the scaling matrix
126 template<PressureCoupling pressureCouplingType>
127 void calculateScalingMatrix(Step step);
128 //! Scale the box and coordinates according to the current scaling matrix
129 template<PressureCoupling pressureCouplingType>
130 void scaleBoxAndCoordinates();
131 //! Helper function returning the conserved energy contribution
132 real conservedEnergyContribution(Step step);
134 //! The pressure coupling type required
135 const PressureCoupling pressureCouplingType_;
136 //! The coupling time step (simulation time step x coupling frequency)
137 const real couplingTimeStep_;
138 //! The frequency at which pressure coupling is applied
139 const int couplingFrequency_;
140 //! The offset at which pressure coupling is applied
141 const int couplingOffset_;
143 //! The current box scaling matrix
144 tensor boxScalingMatrix_;
145 //! Relative box shape
147 //! Contribution to the conserved energy
148 double conservedEnergyContribution_;
149 //! Contribution to the conserved energy
150 double previousStepConservedEnergyContribution_;
151 //! Current step of the conserved energy contribution
152 Step conservedEnergyContributionStep_;
153 //! Whether we're reporting current step or previous step conserved energy
154 const ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy_;
156 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
157 //! Pointer to the micro state
158 StatePropagatorData* statePropagatorData_;
159 //! Pointer to the energy data
160 EnergyData* energyData_;
162 // Access to ISimulator data
165 //! Contains user input mdp options.
166 const t_inputrec* inputrec_;
167 //! Atom parameters for this domain.
168 const MDAtoms* mdAtoms_;
169 //! Manages flop accounting.
172 //! CheckpointHelper identifier
173 const std::string identifier_;
174 //! Helper function to read from / write to CheckpointData
175 template<CheckpointDataOperation operation>
176 void doCheckpointData(CheckpointData<operation>* checkpointData);
181 #endif // GMX_MODULARSIMULATOR_FIRSTORDERPRESSURECOUPLING_H