2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 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.
37 * Declares data structure and utilities for density fitting
39 * \author Christian Blau <blau@kth.se>
40 * \ingroup module_applied_forces
44 #include "densityfitting.h"
46 #include "gromacs/mdrunutility/mdmodulenotification.h"
47 #include "gromacs/mdtypes/imdmodule.h"
49 #include "densityfittingforceprovider.h"
50 #include "densityfittingoptions.h"
51 #include "densityfittingoutputprovider.h"
56 class IMdpOptionProvider;
57 class DensityFittingForceProvider;
63 * \brief Density fitting
65 * Class that implements the density fitting forces and potential
66 * \note the virial calculation is not yet implemented
68 class DensityFitting final : public IMDModule
71 /*! \brief Construct the density fitting module.
72 * Allow the module to subscribe to notifications from MdModules
74 explicit DensityFitting(MdModulesNotifier * /*notifier*/){}
76 //! From IMDModule; this class provides the mdpOptions itself
77 IMdpOptionProvider *mdpOptionProvider() override { return &densityFittingOptions_; }
79 //! Add this module to the force providers if active
80 void initForceProviders(ForceProviders *forceProviders) override
82 if (densityFittingOptions_.active())
84 const auto ¶meters = densityFittingOptions_.buildParameters();
85 forceProvider_ = std::make_unique<DensityFittingForceProvider>(parameters);
86 forceProviders->addForceProvider(forceProvider_.get());
90 //! This MDModule provides its own output
91 IMDOutputProvider *outputProvider() override { return &densityFittingOutputProvider_; }
94 //! The output provider
95 DensityFittingOutputProvider densityFittingOutputProvider_;
96 //! The options provided for density fitting
97 DensityFittingOptions densityFittingOptions_;
98 //! Object that evaluates the forces
99 std::unique_ptr<DensityFittingForceProvider> forceProvider_;
104 std::unique_ptr<IMDModule> DensityFittingModuleInfo::create(MdModulesNotifier * notifier)
106 return std::make_unique<DensityFitting>(notifier);
109 const std::string DensityFittingModuleInfo::name_ = "density-guided-simulation";