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37 * Tests for solvation.
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
40 * \author Teemu Murtola <teemu.murtola@gmail.com>
45 #include "gromacs/gmxpreprocess/solvate.h"
47 #include "gromacs/utility/futil.h"
48 #include "gromacs/utility/textreader.h"
50 #include "testutils/cmdlinetest.h"
51 #include "testutils/conftest.h"
52 #include "testutils/refdata.h"
53 #include "testutils/testfilemanager.h"
54 #include "testutils/textblockmatchers.h"
59 using gmx::test::CommandLine;
60 using gmx::test::ConfMatch;
62 class SolvateTest : public gmx::test::CommandLineTestBase
67 setOutputFile("-o", "out.gro", ConfMatch());
70 void runTest(const CommandLine &args)
72 CommandLine &cmdline = commandLine();
75 ASSERT_EQ(0, gmx_solvate(cmdline.argc(), cmdline.argv()));
80 TEST_F(SolvateTest, cs_box_Works)
82 // use default solvent box (-cs without argument)
83 const char *const cmdline[] = {
84 "solvate", "-cs", "-box", "1.1"
86 runTest(CommandLine(cmdline));
89 TEST_F(SolvateTest, cs_cp_Works)
91 // use default solvent box (-cs without argument)
92 const char *const cmdline[] = {
95 setInputFile("-cp", "spc-and-methanol.gro");
96 runTest(CommandLine(cmdline));
99 TEST_F(SolvateTest, cs_cp_p_Works)
101 // use default solvent box (-cs without argument)
102 const char *const cmdline[] = {
105 setInputFile("-cp", "spc-and-methanol.gro");
107 // TODO: Consider adding a convenience method for this.
108 std::string topFileName = fileManager().getInputFilePath("spc-and-methanol.top");
109 std::string modifiableTopFileName = fileManager().getTemporaryFilePath(".top");
110 gmx_file_copy(topFileName.c_str(), modifiableTopFileName.c_str(), true);
111 commandLine().addOption("-p", modifiableTopFileName);
113 runTest(CommandLine(cmdline));
116 TEST_F(SolvateTest, shell_Works)
118 // use default solvent box (-cs without argument)
119 const char *const cmdline[] = {
122 setInputFile("-cp", "spc-and-methanol.gro");
123 commandLine().addOption("-shell", 1.0);
125 runTest(CommandLine(cmdline));