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38 * Tests for solvation.
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \author Teemu Murtola <teemu.murtola@gmail.com>
46 #include "gromacs/gmxpreprocess/solvate.h"
48 #include "gromacs/utility/futil.h"
49 #include "gromacs/utility/textreader.h"
51 #include "testutils/cmdlinetest.h"
52 #include "testutils/conftest.h"
53 #include "testutils/refdata.h"
54 #include "testutils/testfilemanager.h"
55 #include "testutils/textblockmatchers.h"
60 using gmx::test::CommandLine;
61 using gmx::test::ConfMatch;
62 using gmx::test::ExactTextMatch;
64 class SolvateTest : public gmx::test::CommandLineTestBase
67 SolvateTest() { setOutputFile("-o", "out.gro", ConfMatch()); }
69 void runTest(const CommandLine& args)
71 CommandLine& cmdline = commandLine();
74 ASSERT_EQ(0, gmx_solvate(cmdline.argc(), cmdline.argv()));
79 TEST_F(SolvateTest, cs_box_Works)
81 // use default solvent box (-cs without argument)
82 const char* const cmdline[] = { "solvate", "-cs", "-box", "1.1" };
83 runTest(CommandLine(cmdline));
86 TEST_F(SolvateTest, cs_cp_Works)
88 // use default solvent box (-cs without argument)
89 const char* const cmdline[] = { "solvate", "-cs" };
90 setInputFile("-cp", "spc-and-methanol.gro");
91 runTest(CommandLine(cmdline));
94 TEST_F(SolvateTest, cs_cp_p_Works)
96 // use default solvent box (-cs without argument)
97 const char* const cmdline[] = { "solvate", "-cs" };
98 setInputFile("-cp", "spc-and-methanol.gro");
99 setModifiableInputFile("-p", "spc-and-methanol.top");
101 runTest(CommandLine(cmdline));
104 TEST_F(SolvateTest, shell_Works)
106 // use default solvent box (-cs without argument)
107 const char* const cmdline[] = { "solvate", "-cs" };
108 setInputFile("-cp", "spc-and-methanol.gro");
109 commandLine().addOption("-shell", 1.0);
111 runTest(CommandLine(cmdline));
114 TEST_F(SolvateTest, update_Topology_Works)
116 // use solvent box with 2 solvents, check that topology has been updated
117 const char* const cmdline[] = { "solvate" };
118 setInputFile("-cs", "mixed_solvent.gro");
119 setInputFile("-cp", "simple.gro");
120 setInputAndOutputFile("-p", "simple.top", ExactTextMatch());
122 runTest(CommandLine(cmdline));