2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2016,2017,2018,2019, 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.
35 /*! \libinternal \file
37 * Declares gmx::MDModules.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
41 * \ingroup module_mdrun
43 #ifndef GMX_MDRUN_MDMODULES_H
44 #define GMX_MDRUN_MDMODULES_H
46 #include "gromacs/mdrun/mdmodulenotification.h"
47 #include "gromacs/utility/classhelpers.h"
49 struct ForceProviders;
56 class KeyValueTreeObjectBuilder;
57 class KeyValueTreeObject;
58 class IKeyValueTreeErrorHandler;
59 class IKeyValueTreeTransformRules;
60 class IMDOutputProvider;
61 class KeyValueTreeObject;
63 class LocalAtomSetManager;
65 /*! \libinternal \brief
66 * \brief Signals that the communication record is set up and provides this record.
68 struct CommunicationIsSetup
70 //! The communication record that is set up.
71 const t_commrec &communicationRecord_;
75 /*! \libinternal \brief
76 * Manages the collection of all modules used for mdrun.
78 * This class acts as a central place for constructing modules for mdrun
79 * and wiring up dependencies between them. This class should be the only
80 * place that contains the full list of modules, although in the future, some
81 * code (e.g., in tools) may benefit from the ability to only create one or a
82 * few modules and use them.
84 * The general idea is that each module takes care of its own data rather than
85 * mdrun having to know about all the details of each type of force calculation.
86 * Initially this is applied for simple things like electric field calculations
87 * but later more complex forces will be supported too.
89 * Currently, where the set of modules needs to be accessed, either a pointer
90 * to MDModules is passed around, or an instance of IMDOutputProvider or
91 * ForceProviders returned from MDModules. These objects returned from
92 * MDModules call the corresponding methods in the relevant modules.
93 * In the future, some additional logic may need to be introduced at
94 * the call sites that can also influence the signature of the methods,
95 * similar to what ForceProviders already does for force computation.
97 * The assignOptionsToModules() and adjustInputrecBasedOnModules() methods of
98 * this class also take responsibility for wiring up the options (and their
99 * defaults) for each module.
102 * \ingroup module_mdrunutility
110 //! Register callback function types for MDModules
111 using notifier_type = registerMdModuleNotification<
112 CommunicationIsSetup,
113 LocalAtomSetManager *
117 * Initializes a transform from mdp values to sectioned options.
119 * \see IMdpOptionProvider::initMdpTransform()
121 * Initializes the combined transform from all modules.
123 void initMdpTransform(IKeyValueTreeTransformRules *rules);
125 /*! \brief Initializes a builder of flat mdp-style key-value pairs
126 * suitable for output.
128 * If used as input to initMdpTransform(), the key-value pairs
129 * resulting from this function would leave the module
130 * settings unchanged.
132 * Once the transition from mdp to key-value input is
133 * complete, this method will probably not exist.
135 void buildMdpOutput(KeyValueTreeObjectBuilder *builder);
138 * Sets input parameters from `params` for each module.
140 * \param[in] params Contains keys and values from user
141 * input (and defaults) to configure modules that have
142 * registered options with those keys.
143 * \param[out] errorHandler Called to report errors.
145 void assignOptionsToModules(const KeyValueTreeObject ¶ms,
146 IKeyValueTreeErrorHandler *errorHandler);
149 * Normalizes inputrec parameters to match current code version.
151 * This orders the parameters in `ir->param` to match the current code
152 * and adds any missing defaults. It also throws an error if the
153 * inputrec contains parameters that are not recognized by any module.
155 void adjustInputrecBasedOnModules(t_inputrec *ir);
158 * Returns an interface for initializing and finalizing output for modules.
160 IMDOutputProvider *outputProvider();
162 * Returns an object for computing forces from the modules.
164 ForceProviders *initForceProviders();
167 * \brief Add a module to the container.
169 * An object may be added by a client to the bound MD Modules at run time.
170 * Both the client and the MDModules object may need to extend the life
171 * of the provided object. However, the MDModules container guarantees
172 * to extend the life of a provided object for as long as its consumers
173 * may attempt to use its the interfaces accessible through IMDModule
176 * \param module implements some sort of modular functionality for MD.
178 * \note: There is not yet a way to add a IMDModule object between
179 * creation of the MDModules container and the execution of the various
180 * initialization protocols it supports.
183 * Adding a module at an arbitrary point in the MDModules life breaks
184 * some assumptions in the protocol of the other member functions. If
185 * MDModules should not change after some point, we should move this
186 * to a builder class.
188 void add(std::shared_ptr<gmx::IMDModule> module);
190 /*! \brief Return a handle to the callbacks.
192 const notifier_type ¬ifier();
197 PrivateImplPointer<Impl> impl_;