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