src/programs/mdrun/tests/tpitest.cpp

   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  *
   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 /*! \internal \file
  36  * \brief
  37  * This implements basic TPI sanity test.
  38  * It runs the input system with TPI for several steps, and checks the log output.
  39  *
  40  * \author Aleksei Iupinov <a.yupinov@gmail.com>
  41  * \author Berk Hess <hess@kth.se>
  42  * \ingroup module_mdrun_integration_tests
  43  */
  44 #include "gmxpre.h"
  45
  46 #include "gromacs/utility/stringutil.h"
  47 #include "gromacs/utility/textreader.h"
  48
  49 #include "testutils/refdata.h"
  50 #include "testutils/testasserts.h"
  51
  52 #include "moduletest.h"
  53
  54 namespace gmx
  55 {
  56 namespace test
  57 {
  58 namespace
  59 {
  60
  61 /*! \brief A basic TPI runner.
  62  * The only input parameter used currently: input system random seed (ld-seed).
  63  */
  64 class TpiTest : public MdrunTestFixture,
  65                 public ::testing::WithParamInterface<int>
  66 {
  67     public:
  68         //! Runs the test with the given inputs
  69         void runTest();
  70 };
  71
  72 void TpiTest::runTest()
  73 {
  74     runner_.useTopGroAndNdxFromDatabase("spc216_with_methane");
  75     runner_.ndxFileName_ = "";
  76     ASSERT_EQ(0, runner_.callGrompp());
  77
  78     auto        rerunFileName = gmx::test::TestFileManager::getInputFilePath("spc216.gro");
  79     CommandLine commandLine;
  80     commandLine.append("-rerun");
  81     commandLine.append(rerunFileName);
  82     ASSERT_EQ(0, runner_.callMdrun(commandLine));
  83
  84     const std::string    logFileContexts = TextReader::readFileToString(runner_.logFileName_);
  85     const std::string    tpiOutputs      = logFileContexts.substr(logFileContexts.find("Started Test Particle Insertion"));
  86
  87     TestReferenceData    refData;
  88     TestReferenceChecker checker(refData.rootChecker());
  89
  90     // Output values, their output patterns and relative tolerances (empirical)
  91     const std::map<std::string, std::pair<std::string, double> > valuesToCheck = {
  92         {"V", {"<V>  =", 1e-10}},
  93         {"mu", {"<mu> =", 1e-3}}
  94     };
  95
  96     for (const auto &valueDesc : valuesToCheck)
  97     {
  98         const auto &name              = valueDesc.first;
  99         const auto &pattern           = valueDesc.second.first;
 100         const auto &relativeTolerance = valueDesc.second.second;
 101         auto        startIndex        = tpiOutputs.find(pattern);
 102         ASSERT_NE(startIndex, std::string::npos);
 103         startIndex += pattern.size();
 104         const double actualValue = std::stod(tpiOutputs.substr(startIndex));
 105         checker.setDefaultTolerance(relativeToleranceAsFloatingPoint(actualValue, relativeTolerance));
 106         checker.checkDouble(actualValue, name.c_str());
 107     }
 108 }
 109
 110 TEST_P(TpiTest, ReproducesOutput)
 111 {
 112     const int         randomSeed  = GetParam();
 113
 114     const int         nsteps          = 200;
 115     const std::string mdpFileContents = formatString(R"(
 116         integrator               = tpi
 117         ld-seed                  = %d
 118         rtpi                     = 0.05
 119         nstlog                   = 0
 120         nstenergy                = 0
 121         cutoff-scheme            = Verlet
 122         nstlist                  = 10
 123         ns_type                  = grid
 124         rlist                    = 0.9
 125         coulombtype              = reaction-field
 126         rcoulomb                 = 0.9
 127         epsilon-r                = 1
 128         epsilon-rf               = 0
 129         vdw-type                 = cut-off
 130         rvdw                     = 0.9
 131         Tcoupl                   = no
 132         tc-grps                  = System
 133         tau_t                    = 0.5
 134         ref_t                    = 298
 135         nsteps                   = %d
 136     )", randomSeed, nsteps);
 137
 138     runner_.useStringAsMdpFile(mdpFileContents);
 139     runTest();
 140 }
 141
 142 // Should be re-enabled when TPI supports the Verlet scheme
 143 INSTANTIATE_TEST_CASE_P(DISABLED_Simple, TpiTest, ::testing::Values(1993, 2994));
 144
 145 }  // namespace
 146 }  // namespace test
 147 }  // namespace gmx