src/programs/mdrun/tests/interactiveMD.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2013,2014,2015,2016,2018 by the GROMACS development team.
   5  * Copyright (c) 2019,2020, by the GROMACS development team, led by
   6  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   7  * and including many others, as listed in the AUTHORS file in the
   8  * top-level source directory and at http://www.gromacs.org.
   9  *
  10  * GROMACS is free software; you can redistribute it and/or
  11  * modify it under the terms of the GNU Lesser General Public License
  12  * as published by the Free Software Foundation; either version 2.1
  13  * of the License, or (at your option) any later version.
  14  *
  15  * GROMACS is distributed in the hope that it will be useful,
  16  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  17  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  18  * Lesser General Public License for more details.
  19  *
  20  * You should have received a copy of the GNU Lesser General Public
  21  * License along with GROMACS; if not, see
  22  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  23  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  24  *
  25  * If you want to redistribute modifications to GROMACS, please
  26  * consider that scientific software is very special. Version
  27  * control is crucial - bugs must be traceable. We will be happy to
  28  * consider code for inclusion in the official distribution, but
  29  * derived work must not be called official GROMACS. Details are found
  30  * in the README & COPYING files - if they are missing, get the
  31  * official version at http://www.gromacs.org.
  32  *
  33  * To help us fund GROMACS development, we humbly ask that you cite
  34  * the research papers on the package. Check out http://www.gromacs.org.
  35  */
  36
  37 /*! \internal \file
  38  * \brief
  39  * Tests utilities for interactive molecular dynamics (IMD) setups.
  40  *
  41  * \author Carsten Kutzner <ckutzne@gwdg.de>
  42  * \ingroup module_mdrun_integration_tests
  43  */
  44 #include "gmxpre.h"
  45
  46 #include "gromacs/utility/stringutil.h"
  47
  48 #include "moduletest.h"
  49
  50 namespace gmx
  51 {
  52 namespace test
  53 {
  54
  55 class ImdTestFixture : public MdrunTestFixture, public ::testing::WithParamInterface<const char*>
  56 {
  57 protected:
  58     ImdTestFixture();
  59     ~ImdTestFixture() override;
  60 };
  61
  62
  63 ImdTestFixture::ImdTestFixture() {}
  64
  65 ImdTestFixture::~ImdTestFixture() {}
  66
  67
  68 //! Test fixture for mdrun with IMD settings
  69 typedef gmx::test::ImdTestFixture ImdTest;
  70
  71 /* This test checks
  72  * - whether the IMD-group parameter from the .mdp file is understood,
  73  * - whether mdrun understands the IMD-related command line parameters
  74      -imdpull, -imdwait, -imdterm,
  75  * - whether or not GROMACS was compiled with IMD support, that mdrun finishes
  76      without error when IMD is enabled in the TPR.
  77  *
  78  * TODO In future, consider checking that mdrun does not start IMD
  79  * when it should/can not.
  80  */
  81 TEST_P(ImdTest, ImdCanRun)
  82 {
  83     runner_.useTopGroAndNdxFromDatabase("glycine_vacuo");
  84     const std::string mdpContents = R"(
  85         dt            = 0.002
  86         nsteps        = 2
  87         tcoupl        = v-rescale
  88         tc-grps       = System
  89         tau-t         = 0.5
  90         ref-t         = 300
  91         cutoff-scheme = Verlet
  92         IMD-group     = Heavy_Atoms
  93         integrator    = %s
  94     )";
  95     // Interpolate the integrator selection into the .mdp file
  96     runner_.useStringAsMdpFile(formatString(mdpContents.c_str(), GetParam()));
  97
  98     EXPECT_EQ(0, runner_.callGrompp());
  99
 100     ::gmx::test::CommandLine imdCaller;
 101     imdCaller.addOption("-imdport", 0); // automatically assign a free port
 102     imdCaller.append("-imdpull");
 103     imdCaller.append("-noimdwait"); // cannot use -imdwait: then mdrun would not return control ...
 104     imdCaller.append("-noimdterm");
 105
 106     // Do an mdrun with IMD enabled
 107     ASSERT_EQ(0, runner_.callMdrun(imdCaller));
 108 }
 109
 110 // Check a dynamical integrator and an energy minimizer. No need to
 111 // cover the whole space.
 112 INSTANTIATE_TEST_CASE_P(WithIntegrator, ImdTest, ::testing::Values("md", "steep"));
 113
 114 } // namespace test
 115 } // namespace gmx