src/gromacs/gmxpreprocess/tests/insert-molecules.cpp

   1 /*
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  35 /*! \internal \file
  36  * \brief
  37  * Tests for insertion of molecules.
  38  *
  39  * \author Mark Abraham <mark.j.abraham@gmail.com>
  40  * \author Teemu Murtola <teemu.murtola@gmail.com>
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/gmxpreprocess/insert-molecules.h"
  45
  46 #include "testutils/cmdlinetest.h"
  47 #include "testutils/refdata.h"
  48 #include "testutils/textblockmatchers.h"
  49
  50 namespace
  51 {
  52
  53 using gmx::test::CommandLine;
  54 using gmx::test::ExactTextMatch;
  55
  56 class InsertMoleculesTest : public gmx::test::CommandLineTestBase
  57 {
  58     public:
  59         InsertMoleculesTest()
  60         {
  61             setOutputFile("-o", "out.gro", ExactTextMatch());
  62         }
  63
  64         void runTest(const CommandLine &args)
  65         {
  66             CommandLine &cmdline = commandLine();
  67             cmdline.merge(args);
  68
  69             gmx::test::TestReferenceChecker rootChecker(this->rootChecker());
  70             rootChecker.checkString(args.toString(), "CommandLine");
  71
  72             ASSERT_EQ(0, gmx::test::CommandLineTestHelper::runModuleFactory(
  73                               &gmx::InsertMoleculesInfo::create, &cmdline));
  74
  75             checkOutputFiles();
  76         }
  77 };
  78
  79 TEST_F(InsertMoleculesTest, InsertsMoleculesIntoExistingConfiguration)
  80 {
  81     const char *const cmdline[] = {
  82         "insert-molecules", "-nmol", "1", "-seed", "1997"
  83     };
  84     setInputFile("-f", "spc-and-methanol.gro");
  85     setInputFile("-ci", "x2.gro");
  86     runTest(CommandLine(cmdline));
  87 }
  88
  89 TEST_F(InsertMoleculesTest, InsertsMoleculesIntoEmptyBox)
  90 {
  91     const char *const cmdline[] = {
  92         "insert-molecules", "-box", "4", "-nmol", "5", "-seed", "1997"
  93     };
  94     setInputFile("-ci", "x2.gro");
  95     runTest(CommandLine(cmdline));
  96 }
  97
  98 TEST_F(InsertMoleculesTest, InsertsMoleculesIntoEnlargedBox)
  99 {
 100     const char *const cmdline[] = {
 101         "insert-molecules", "-box", "4", "-nmol", "2", "-seed", "1997"
 102     };
 103     setInputFile("-f", "spc-and-methanol.gro");
 104     setInputFile("-ci", "x.gro");
 105     runTest(CommandLine(cmdline));
 106 }
 107
 108 TEST_F(InsertMoleculesTest, InsertsMoleculesWithReplacement)
 109 {
 110     const char *const cmdline[] = {
 111         "insert-molecules", "-nmol", "4", "-replace", "all", "-seed", "1997"
 112     };
 113     setInputFile("-f", "spc216.gro");
 114     setInputFile("-ci", "x.gro");
 115     runTest(CommandLine(cmdline));
 116 }
 117
 118 TEST_F(InsertMoleculesTest, InsertsMoleculesIntoFixedPositions)
 119 {
 120     const char *const cmdline[] = {
 121         "insert-molecules", "-box", "4", "-seed", "1997"
 122     };
 123     const char *const positions[] = {
 124         "0.0  0.0  0.0",
 125         "1.0  2.0  3.0",
 126         "0.99 2.01 3.0",
 127         "2.0  1.0  2.0"
 128     };
 129     setInputFile("-ci", "x0.gro");
 130     setInputFileContents("-ip", "dat", positions);
 131     runTest(CommandLine(cmdline));
 132 }
 133
 134 } // namespace