2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2020, 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 #ifndef GROMACS_SIMULATIONINPUT_IMPL_H
37 #define GROMACS_SIMULATIONINPUT_IMPL_H
39 /*! \libinternal \file
40 * \brief Library interface for SimulationInput.
42 * \ingroup module_mdrun
50 struct MdModulesNotifier;
53 * \brief Prescription for molecular simulation.
55 * In the first implementation, this is a POD struct to allow removal of direct
56 * references to TPR and CPT files from Mdrunner. The interface for SimulationInput
57 * should be considered to be *completely unspecified* until resolution of
58 * https://gitlab.com/gromacs/gromacs/-/issues/3374
60 * Clients should use the utility functions defined in simulationinpututility.h
62 * Design note: It is probably sufficient for future versions to compose SimulationInput
63 * through a Builder rather than to subclass an Interface or base class. Outside of this
64 * translation unit, we should avoid coupling to the class definition until/unless we
65 * develop a much better understanding of simulation input portability.
70 SimulationInput(const char* tprFilename, const char* cpiFilename);
72 std::string tprFilename_;
73 std::string cpiFilename_;
76 } // end namespace gmx
78 #endif // GROMACS_SIMULATIONINPUT_IMPL_H