src/programs/mdrun/tests/trajectorycomparison.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2016,2017,2018, 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.
   8  *
   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.
  13  *
  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.
  18  *
  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.
  23  *
  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.
  31  *
  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.
  34  */
  35
  36 /*! \internal \file
  37  * \brief Declares types and functions for comparing trajectories
  38  * produced by mdrun.
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #ifndef GMX_PROGRAMS_MDRUN_TESTS_TRAJECTORYCOMPARISON_H
  44 #define GMX_PROGRAMS_MDRUN_TESTS_TRAJECTORYCOMPARISON_H
  45
  46 #include "testutils/testasserts.h"
  47
  48 namespace gmx
  49 {
  50
  51 class TrajectoryFrame;
  52
  53 namespace test
  54 {
  55
  56 /*! \internal
  57  * \brief Helper struct for testing different trajectory components with different tolerances. */
  58 struct TrajectoryTolerances
  59 {
  60     /*!@{*/
  61     /*! \brief Tolerances for reproduction of different quantities. */
  62     FloatingPointTolerance box, positions, velocities, forces;
  63     /*!@}*/
  64 };
  65
  66 /*! \internal
  67  * \brief Helper struct to specify the expected behaviour of compareFrames().
  68  *
  69  * By default, nothing is required to be compared, but the comparer will
  70  * compare what it can with the frames it is given.
  71  *
  72  * Handling PBC refers to putting all the atoms in the simulation box,
  73  * which requires that both the PBC type and a simulation box are
  74  * available from the trajectory frame. */
  75 struct TrajectoryFrameMatchSettings
  76 {
  77     //! Whether boxes must be compared.
  78     bool mustCompareBox;
  79     //! Whether positions must be compared.
  80     bool mustComparePositions;
  81     //! Whether PBC will be handled if it can be handled.
  82     bool handlePbcIfPossible;
  83     //! Whether PBC handling must occur for a valid comparison.
  84     bool requirePbcHandling;
  85     //! Whether velocities must be compared.
  86     bool mustCompareVelocities;
  87     //! Whether forces must be compared.
  88     bool mustCompareForces;
  89 };
  90
  91 /*! \brief Compare the fields of the two frames for equality given
  92  * the \c matchSettings and \c tolerances.
  93  *
  94  * The two frames are required to have valid and matching values for
  95  * time and step. According to \c matchSettings, box, positions,
  96  * velocities and/or forces will be compared between frames, using the
  97  * \c tolerances. Comparisons will only occur when both frames have
  98  * the requisite data, and will be expected to be equal within the
  99  * matching component of \c tolerances. If a comparison fails, a
 100  * GoogleTest expectation failure will be given. If a comparison is
 101  * required by \c matchSettings but cannot be done because either (or
 102  * both) frames lack the requisite data, descriptive expectation
 103  * failures will be given. */
 104 void compareTrajectoryFrames(const TrajectoryFrame              &reference,
 105                              const TrajectoryFrame              &test,
 106                              const TrajectoryFrameMatchSettings &matchSettings,
 107                              const TrajectoryTolerances         &tolerances);
 108
 109 }  // namespace test
 110 }  // namespace gmx
 111
 112 #endif