src/testutils/simulationdatabase.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 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.
   8  *
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  35 /*! \libinternal \file
  36  *
  37  * \brief Functionality for testing whether calls to mdrun produce the
  38  * same energy and force quantities when they should do so.
  39  * \author Mark Abraham <mark.j.abraham@gmail.com>
  40  * \inlibraryapi
  41  * \ingroup module_testutils
  42  */
  43 #ifndef GMX_TESTUTILS__SIMULATIONDATABASE_H
  44 #define GMX_TESTUTILS__SIMULATIONDATABASE_H
  45
  46 #include <map>
  47 #include <string>
  48
  49 namespace gmx
  50 {
  51
  52 namespace test
  53 {
  54
  55 /*! \brief Return whether the number of ranks is supported by
  56  * the simulation \c simulationName in the database.
  57  *
  58  * This method lets test runners understand when end-to-end tests
  59  * should be expected to work. */
  60 bool
  61 isNumberOfPpRanksSupported(const std::string &simulationName,
  62                            int                possibleNumberOfPpRanks);
  63
  64 /*! \brief Return a string describing the numbers of ranks supported
  65  * for the simulation \c simulationName in the database. */
  66 std::string
  67 reportNumbersOfPpRanksSupported(const std::string &simulationName);
  68
  69 //! Helper typedef
  70 using MdpFieldValues = std::map<std::string, std::string>;
  71
  72 /*! \brief Set up values for an .mdp file that permits a highly
  73  * reproducible simulation.
  74  *
  75  * An internal database of several kinds of simulation useful for such
  76  * comparisons is available, whose \c simulationName keys are
  77  *     - argon12
  78  *     - argon5832
  79  *     - tip3p5
  80  *     - spc216
  81  *     - alanine_vsite_vacuo
  82  *     - alanine_vsite_solvated
  83  *     - glycine_vacuo
  84  *     - glycine_no_constraints_vacuo
  85  *     - nonanol_vacuo
  86  *
  87  * Some of these systems are pretty minimal, because having
  88  * few atoms means few interactions, highly reproducible
  89  * forces, and allows tests to focus on the correctness of the
  90  * implementation of high-level mdrun features. The boxes are
  91  * of a reasonable size so that domain decomposition is
  92  * possible. The pressure-coupling parameters are isotropic,
  93  * and set up so that there will not be dramatic collapse of
  94  * volume over the handful of MD steps that will be run. A
  95  * single temperature-coupling group is used.
  96  *
  97  * \param[in]    simulationName   The name of the simulation, which indexes the database
  98  * \param[in]    integrator       The integrator to use
  99  * \param[in]    tcoupl           The temperature-coupling algorithm to use
 100  * \param[in]    pcoupl           The pressure-coupling algorithm to use
 101  * \return                        Mdp file values
 102  *
 103  * \throws  std::bad_alloc     if out of memory
 104  *          std::out_of_range  if \c simulationName is not in the database */
 105 MdpFieldValues
 106 prepareMdpFieldValues(const char *simulationName,
 107                       const char *integrator,
 108                       const char *tcoupl,
 109                       const char *pcoupl);
 110
 111 /*! \brief Make a string containing an .mdp file from the \c mdpFieldValues.
 112  *
 113  * \throws  std::bad_alloc     if out of memory */
 114 std::string
 115 prepareMdpFileContents(const MdpFieldValues &mdpFieldValues);
 116
 117 } // namespace test
 118 } // namespace gmx
 119
 120 #endif