2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2018, 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 * \brief Declares function for comparing energy frames.
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
40 * \ingroup module_mdrun_integration_tests
42 #ifndef GMX_PROGRAMS_MDRUN_TESTS_ENERGYCOMPARISON_H
43 #define GMX_PROGRAMS_MDRUN_TESTS_ENERGYCOMPARISON_H
46 #include <unordered_map>
48 #include "testutils/testasserts.h"
58 class TestReferenceChecker;
61 using EnergyTolerances = std::unordered_map<std::string, FloatingPointTolerance>;
63 /*! \brief Compare all fields of reference with all matching fields from test
65 * Ignore any key found in either \c reference or \c test that is not
66 * found in the other. For all keys found in both frames, compare the
67 * values with EXPECT_REAL_EQ_TOL and the given tolerance for that
69 void compareEnergyFrames(const EnergyFrame &reference,
70 const EnergyFrame &test,
71 const EnergyTolerances &tolerances);
73 /*! \brief Check a subset of the energies found in an energy file
74 * against reference data.
76 * Opens the energy file, loops over all frames, matching the
77 * indicated energies against refdata at the given tolerance.
79 * \param[in] energyFilename The name of an energy file.
80 * \param[in] energiesToMatch Set of energies to match at given tolerances.
81 * \param[in] checker Root checker for reference data.
83 * \todo This is quite similar to the functionality used in PmeTest,
84 * and we should consider reducing the duplication.
87 checkEnergiesAgainstReferenceData(const std::string &energyFilename,
88 const EnergyTolerances &energiesToMatch,
89 TestReferenceChecker *checker);