/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2013,2014,2015,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017,2018,2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
class SolvateTest : public gmx::test::CommandLineTestBase
{
- public:
- SolvateTest()
- {
- setOutputFile("-o", "out.gro", ConfMatch());
- }
-
- void runTest(const CommandLine &args)
- {
- CommandLine &cmdline = commandLine();
- cmdline.merge(args);
-
- ASSERT_EQ(0, gmx_solvate(cmdline.argc(), cmdline.argv()));
- checkOutputFiles();
- }
+public:
+ SolvateTest() { setOutputFile("-o", "out.gro", ConfMatch()); }
+
+ void runTest(const CommandLine& args)
+ {
+ CommandLine& cmdline = commandLine();
+ cmdline.merge(args);
+
+ ASSERT_EQ(0, gmx_solvate(cmdline.argc(), cmdline.argv()));
+ checkOutputFiles();
+ }
};
TEST_F(SolvateTest, cs_box_Works)
{
// use default solvent box (-cs without argument)
- const char *const cmdline[] = {
- "solvate", "-cs", "-box", "1.1"
- };
+ const char* const cmdline[] = { "solvate", "-cs", "-box", "1.1" };
runTest(CommandLine(cmdline));
}
TEST_F(SolvateTest, cs_cp_Works)
{
// use default solvent box (-cs without argument)
- const char *const cmdline[] = {
- "solvate", "-cs"
- };
+ const char* const cmdline[] = { "solvate", "-cs" };
setInputFile("-cp", "spc-and-methanol.gro");
runTest(CommandLine(cmdline));
}
TEST_F(SolvateTest, cs_cp_p_Works)
{
// use default solvent box (-cs without argument)
- const char *const cmdline[] = {
- "solvate", "-cs"
- };
+ const char* const cmdline[] = { "solvate", "-cs" };
setInputFile("-cp", "spc-and-methanol.gro");
setModifiableInputFile("-p", "spc-and-methanol.top");
TEST_F(SolvateTest, shell_Works)
{
// use default solvent box (-cs without argument)
- const char *const cmdline[] = {
- "solvate", "-cs"
- };
+ const char* const cmdline[] = { "solvate", "-cs" };
setInputFile("-cp", "spc-and-methanol.gro");
commandLine().addOption("-shell", 1.0);
TEST_F(SolvateTest, update_Topology_Works)
{
// use solvent box with 2 solvents, check that topology has been updated
- const char *const cmdline[] = {
- "solvate"
- };
+ const char* const cmdline[] = { "solvate" };
setInputFile("-cs", "mixed_solvent.gro");
setInputFile("-cp", "simple.gro");
setInputAndOutputFile("-p", "simple.top", ExactTextMatch());