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37 * Tests for solvation.
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
44 #include "gromacs/gmxpreprocess/solvate.h"
46 #include "gromacs/utility/futil.h"
48 #include "testutils/cmdlinetest.h"
49 #include "testutils/integrationtests.h"
55 typedef int (*CMainFunction)(int argc, char *argv[]);
57 //! Test fixture for gmx solvate
58 class SolvateTest : public gmx::test::IntegrationTestFixture
63 : cpFileName(fileManager_.getInputFilePath("spc-and-methanol.gro")),
64 topFileName(fileManager_.getInputFilePath("spc-and-methanol.top")),
65 outputFileName(fileManager_.getTemporaryFilePath("out.gro")),
66 theFunction(gmx_solvate)
68 caller.append("solvate");
69 caller.addOption("-o", outputFileName);
73 //! Name of file to use for -cp
74 std::string cpFileName;
75 //! Name of input file to use for -p (if used)
76 std::string topFileName;
77 //! Name of output file to use for -o
78 std::string outputFileName;
79 //! Helper object for managing the call to gmx_solvate
80 gmx::test::CommandLine caller;
81 //! Points to the function to be tested
82 CMainFunction theFunction;
85 TEST_F(SolvateTest, cs_box_Works)
87 caller.append("-cs"); // use default solvent box
88 caller.addOption("-box", "1.1");
90 ASSERT_EQ(0, theFunction(caller.argc(), caller.argv()));
93 TEST_F(SolvateTest, cs_cp_Works)
95 caller.append("-cs"); // use default solvent box
96 caller.addOption("-cp", cpFileName);
98 ASSERT_EQ(0, theFunction(caller.argc(), caller.argv()));
101 TEST_F(SolvateTest, cs_cp_p_Works)
103 caller.append("-cs"); // use default solvent box
104 caller.addOption("-cp", cpFileName);
106 std::string modifiableTopFileName = fileManager_.getTemporaryFilePath(".top");
107 gmx_file_copy(topFileName.c_str(), modifiableTopFileName.c_str(), true);
108 caller.addOption("-p", modifiableTopFileName);
110 ASSERT_EQ(0, theFunction(caller.argc(), caller.argv()));