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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;
61 using gmx::test::ExactTextMatch;
63 class SolvateTest : public gmx::test::CommandLineTestBase
66 SolvateTest() { setOutputFile("-o", "out.gro", ConfMatch()); }
68 void runTest(const CommandLine& args)
70 CommandLine& cmdline = commandLine();
73 ASSERT_EQ(0, gmx_solvate(cmdline.argc(), cmdline.argv()));
78 TEST_F(SolvateTest, cs_box_Works)
80 // use default solvent box (-cs without argument)
81 const char* const cmdline[] = { "solvate", "-cs", "-box", "1.1" };
82 runTest(CommandLine(cmdline));
85 TEST_F(SolvateTest, cs_cp_Works)
87 // use default solvent box (-cs without argument)
88 const char* const cmdline[] = { "solvate", "-cs" };
89 setInputFile("-cp", "spc-and-methanol.gro");
90 runTest(CommandLine(cmdline));
93 TEST_F(SolvateTest, cs_cp_p_Works)
95 // use default solvent box (-cs without argument)
96 const char* const cmdline[] = { "solvate", "-cs" };
97 setInputFile("-cp", "spc-and-methanol.gro");
98 setModifiableInputFile("-p", "spc-and-methanol.top");
100 runTest(CommandLine(cmdline));
103 TEST_F(SolvateTest, shell_Works)
105 // use default solvent box (-cs without argument)
106 const char* const cmdline[] = { "solvate", "-cs" };
107 setInputFile("-cp", "spc-and-methanol.gro");
108 commandLine().addOption("-shell", 1.0);
110 runTest(CommandLine(cmdline));
113 TEST_F(SolvateTest, update_Topology_Works)
115 // use solvent box with 2 solvents, check that topology has been updated
116 const char* const cmdline[] = { "solvate" };
117 setInputFile("-cs", "mixed_solvent.gro");
118 setInputFile("-cp", "simple.gro");
119 setInputAndOutputFile("-p", "simple.top", ExactTextMatch());
121 runTest(CommandLine(cmdline));