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
  49 namespace
  50 {
  51
  52 using gmx::test::CommandLine;
  53
  54 class InsertMoleculesTest : public gmx::test::CommandLineTestBase
  55 {
  56     public:
  57         InsertMoleculesTest()
  58         {
  59             setOutputFile("-o", "out.gro");
  60         }
  61
  62         void runTest(const CommandLine &args)
  63         {
  64             CommandLine &cmdline = commandLine();
  65             cmdline.merge(args);
  66
  67             gmx::test::TestReferenceChecker rootChecker(this->rootChecker());
  68             rootChecker.checkString(args.toString(), "CommandLine");
  69
  70             ASSERT_EQ(0, gmx_insert_molecules(cmdline.argc(), cmdline.argv()));
  71
  72             checkOutputFiles();
  73         }
  74 };
  75
  76 TEST_F(InsertMoleculesTest, InsertsMoleculesIntoExistingConfiguration)
  77 {
  78     const char *const cmdline[] = {
  79         "insert-molecules", "-nmol", "1"
  80     };
  81     setInputFile("-f", "spc-and-methanol.gro");
  82     setInputFile("-ci", "x2.gro");
  83     runTest(CommandLine(cmdline));
  84 }
  85
  86 TEST_F(InsertMoleculesTest, InsertsMoleculesIntoEmptyBox)
  87 {
  88     const char *const cmdline[] = {
  89         "insert-molecules", "-box", "4", "-nmol", "5"
  90     };
  91     setInputFile("-ci", "x2.gro");
  92     runTest(CommandLine(cmdline));
  93 }
  94
  95 TEST_F(InsertMoleculesTest, InsertsMoleculesIntoEnlargedBox)
  96 {
  97     const char *const cmdline[] = {
  98         "insert-molecules", "-box", "4", "-nmol", "2"
  99     };
 100     setInputFile("-f", "spc-and-methanol.gro");
 101     setInputFile("-ci", "x.gro");
 102     runTest(CommandLine(cmdline));
 103 }
 104
 105 TEST_F(InsertMoleculesTest, InsertsMoleculesIntoFixedPositions)
 106 {
 107     const char *const cmdline[] = {
 108         "insert-molecules", "-box", "4"
 109     };
 110     const char *const positions[] = {
 111         "0.0  0.0  0.0",
 112         "1.0  2.0  3.0",
 113         "0.99 2.01 3.0",
 114         "2.0  1.0  2.0"
 115     };
 116     setInputFile("-ci", "x0.gro");
 117     setInputFileContents("-ip", "dat", positions);
 118     runTest(CommandLine(cmdline));
 119 }
 120
 121 } // namespace