src/gromacs/gmxpreprocess/tests/genrestr.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2020, 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 genrestr.
  38  *
  39  * \author Kevin Boyd <kevin44boyd@gmail.com>
  40  */
  41
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/gmxpreprocess/genrestr.h"
  45
  46 #include "testutils/cmdlinetest.h"
  47 #include "testutils/filematchers.h"
  48 #include "testutils/refdata.h"
  49 #include "testutils/stdiohelper.h"
  50 #include "testutils/testfilemanager.h"
  51 #include "testutils/textblockmatchers.h"
  52
  53 namespace gmx
  54 {
  55 namespace test
  56 {
  57
  58 class GenRestrTest : public CommandLineTestBase
  59 {
  60 public:
  61     void runTest(const std::string& interactiveCommandLineInput)
  62     {
  63         StdioTestHelper stdIoHelper(&fileManager());
  64         stdIoHelper.redirectStringToStdin(interactiveCommandLineInput.c_str());
  65
  66         CommandLine& cmdline = commandLine();
  67         // Provide the name of the module to call
  68         std::string module[] = { "genrestr" };
  69         cmdline.merge(CommandLine(module));
  70
  71         ASSERT_EQ(0, gmx_genrestr(cmdline.argc(), cmdline.argv()));
  72         checkOutputFiles();
  73     }
  74 };
  75
  76 TEST_F(GenRestrTest, SimpleRestraintsGenerated)
  77 {
  78     setInputFile("-f", "lysozyme.pdb");
  79     ExactTextMatch settings;
  80     setOutputFile("-o", "restraints.itp", TextFileMatch(settings));
  81     // Select c-alphas from default index options.
  82     std::string selection = "3";
  83     runTest(selection);
  84 }
  85 } // namespace test
  86 } // namespace gmx