src/gromacs/gmxana/tests/gmx_make_ndx.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 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  * Tests for gmx make_ndx.
  38  *
  39  * \author R. Thomas Ullmann <tullman@gwdg.de>
  40  */
  41 #include "gmxpre.h"
  42
  43 #include "gromacs/gmxana/gmx_ana.h"
  44
  45 #include "testutils/cmdlinetest.h"
  46 #include "testutils/stdiohelper.h"
  47 #include "testutils/testfilemanager.h"
  48 #include "testutils/textblockmatchers.h"
  49
  50 namespace
  51 {
  52
  53 class GmxMakeNdx : public gmx::test::CommandLineTestBase
  54 {
  55     public:
  56         /*! \brief runs the test for the filename prefix \p sysName from the simulation data base
  57             \param[in]   sysName   file name prefix sysName.g96 must be present in the simulation database
  58          */
  59         void runTest(const std::string &sysName)
  60         {
  61             auto       &cmdline     = commandLine();
  62             auto        groFileName = sysName + ".g96";
  63             std::string ndxFileName = sysName + ".ndx";
  64             setInputFile("-f", groFileName);
  65             setOutputFile("-o", ndxFileName.c_str(), gmx::test::ExactTextMatch());
  66
  67             gmx::test::StdioTestHelper stdioHelper(&fileManager());
  68             stdioHelper.redirectStringToStdin("q\n");
  69
  70             ASSERT_EQ(0, gmx_make_ndx(cmdline.argc(), cmdline.argv()));
  71             checkOutputFiles();
  72         }
  73 };
  74
  75 TEST_F(GmxMakeNdx, WritesDefaultProteinIndexGroups)
  76 {
  77     std::string sysName("villin");
  78     runTest(sysName);
  79 }
  80
  81 } // namespace