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39 * \author Vytautas Gapsys <vgapsys@gwdg.de>
40 * \author Christian Blau <blau@kth.se>
45 #include "gromacs/gmxpreprocess/genion.h"
47 #include "gromacs/gmxpreprocess/grompp.h"
48 #include "gromacs/utility/futil.h"
49 #include "gromacs/utility/textreader.h"
50 #include "gromacs/utility/textwriter.h"
52 #include "testutils/cmdlinetest.h"
53 #include "testutils/conftest.h"
54 #include "testutils/refdata.h"
55 #include "testutils/stdiohelper.h"
56 #include "testutils/testfilemanager.h"
57 #include "testutils/textblockmatchers.h"
67 class GenionTest : public CommandLineTestBase
72 CommandLine caller = commandLine();
74 const std::string mdpInputFileName(fileManager().getTemporaryFilePath("input.mdp"));
75 TextWriter::writeFileFromString(
77 "verlet-buffer-tolerance =-1\nrcoulomb=0.5\nrvdw = 0.5\nrlist = 0.5\n");
78 caller.addOption("-f", mdpInputFileName);
79 caller.addOption("-c", TestFileManager::getInputFilePath("spc216_with_methane.gro"));
80 caller.addOption("-p", TestFileManager::getInputFilePath("spc216_with_methane.top"));
81 caller.addOption("-o", tprFileName_);
83 gmx_grompp(caller.argc(), caller.argv());
85 setOutputFile("-o", "out.gro", ConfMatch());
88 void runTest(const CommandLine& args, const std::string& interactiveCommandLineInput)
90 StdioTestHelper stdIoHelper(&fileManager());
91 stdIoHelper.redirectStringToStdin(interactiveCommandLineInput.c_str());
93 CommandLine& cmdline = commandLine();
94 cmdline.addOption("-s", tprFileName_);
97 ASSERT_EQ(0, gmx_genion(cmdline.argc(), cmdline.argv()));
102 const std::string tprFileName_ = fileManager().getTemporaryFilePath("spc216_with_methane.tpr");
105 TEST_F(GenionTest, HighConcentrationIonPlacement)
107 const char* const cmdline[] = { "genion", "-seed", "1997", "-conc", "1.0", "-rmin", "0.6" };
109 runTest(CommandLine(cmdline), "Water");
112 TEST_F(GenionTest, NoIonPlacement)
114 const char* const cmdline[] = { "genion", "-seed", "1997", "-conc", "0.0", "-rmin", "0.6" };
116 runTest(CommandLine(cmdline), "Water");