src/gromacs/gmxpreprocess/tests/editconf.cpp

   1 /*
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  35 /*! \internal \file
  36  * \brief
  37  * Tests for editconf
  38  *
  39  * \author Mark Abraham <mark.j.abraham@gmail.com>
  40  */
  41
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/gmxpreprocess/editconf.h"
  45
  46 #include <tuple>
  47
  48 #include "gromacs/fileio/filetypes.h"
  49
  50 #include "testutils/cmdlinetest.h"
  51 #include "testutils/filematchers.h"
  52 #include "testutils/refdata.h"
  53 #include "testutils/textblockmatchers.h"
  54
  55 namespace gmx
  56 {
  57 namespace test
  58 {
  59 namespace
  60 {
  61
  62 using test::CommandLine;
  63 using test::TextFileMatch;
  64
  65 //! Test parameter struct.
  66 using CommandLineOptionParams = std::tuple<std::string, int>;
  67
  68 class EditconfTest : public test::CommandLineTestBase,
  69                      public ::testing::WithParamInterface<CommandLineOptionParams>
  70 {
  71     public:
  72         EditconfTest()
  73         {
  74             const auto &params = GetParam();
  75             setInputFile("-f", std::get<0>(params));
  76
  77             std::string    outputfile = "output.";
  78             outputfile += ftp2ext(std::get<1>(params));
  79             ExactTextMatch settings;
  80             setOutputFile("-o", outputfile.c_str(), TextFileMatch(settings));
  81         }
  82
  83         void runTest(const char *testName)
  84         {
  85             // Get the command line flags that were set up in the constructor
  86             CommandLine &cmdline = commandLine();
  87
  88             // Provide the name of the module to call
  89             std::string module[] = {
  90                 "editconf"
  91             };
  92             cmdline.merge(CommandLine(module));
  93
  94             // Call the module
  95             ASSERT_EQ(0, gmx_editconf(cmdline.argc(), cmdline.argv()));
  96
  97             // Check the output
  98             auto                 extension = ftp2ext(std::get<1>(GetParam()));
  99             TestReferenceChecker rootChecker(this->rootChecker());
 100             rootChecker.checkString(extension, testName);
 101             checkOutputFiles();
 102         }
 103 };
 104
 105 TEST_P(EditconfTest, ProducesMatchingOutputStructureFile)
 106 {
 107     runTest("Output file type");
 108 }
 109
 110 TEST_P(EditconfTest, ProducesMatchingOutputStructureFileUsingIndexGroup)
 111 {
 112     setInputFile("-n", "fragment1.ndx");
 113     runTest("Output file type using index group");
 114 }
 115
 116 // TODO These reproduce slightly differently in double precision, and
 117 // we don't yet have a precision-agnostic way to check on the output
 118 // coordinates. It's better to run the tests only in single than not
 119 // have the tests.
 120 #if !GMX_DOUBLE
 121 INSTANTIATE_TEST_CASE_P(SinglePeptideFragments, EditconfTest,
 122                             ::testing::Combine
 123                             (::testing::Values("fragment1.pdb", "fragment1.gro", "fragment1.g96"),
 124                                 ::testing::Values(efPDB, efGRO, efG96))
 125                         );
 126 #endif
 127
 128 } // namespace
 129 } // namespace test
 130 } // namespace gmx