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38 * Tests utilities for "Computational Electrophysiology" setups.
40 * \author Carsten Kutzner <ckutzne@gwdg.de>
41 * \ingroup module_mdrun_integration_tests
45 #include "moduletest.h"
52 class SwapTestFixture : public MdrunTestFixture
56 ~SwapTestFixture() override;
60 SwapTestFixture::SwapTestFixture() {}
62 SwapTestFixture::~SwapTestFixture() {}
65 //! Test fixture for mdrun with "Computational Electrophysiology" settings,
66 // i.e. double membrane sandwich with ion/water exchange protocol
67 typedef gmx::test::SwapTestFixture CompelTest;
69 /* This test ensures that the compel protocol can be run, that all of
70 * the swapcoords parameters from the .mdp file are understood, and that
71 * the swap state variables can be written to and read from checkpoint. */
72 TEST_F(CompelTest, SwapCanRun)
74 runner_.useTopGroAndNdxFromDatabase("OctaneSandwich");
75 const std::string mdpContents = R"(
82 constraints = all-bonds
83 cutoff-scheme = Verlet
108 runner_.useStringAsMdpFile(mdpContents);
110 EXPECT_EQ(0, runner_.callGrompp());
112 runner_.cptFileName_ = fileManager_.getTemporaryFilePath(".cpt");
113 runner_.groOutputFileName_ = fileManager_.getTemporaryFilePath(".gro");
114 runner_.swapFileName_ = fileManager_.getTemporaryFilePath("swap.xvg");
116 ::gmx::test::CommandLine swapCaller;
117 swapCaller.addOption("-c", runner_.groOutputFileName_);
118 swapCaller.addOption("-swap", runner_.swapFileName_);
120 // Do an initial mdrun that writes a checkpoint file
121 ::gmx::test::CommandLine firstCaller(swapCaller);
122 firstCaller.addOption("-cpo", runner_.cptFileName_);
123 ASSERT_EQ(0, runner_.callMdrun(firstCaller));
124 // Continue mdrun from that checkpoint file
125 ::gmx::test::CommandLine secondCaller(swapCaller);
126 secondCaller.addOption("-cpi", runner_.cptFileName_);
128 ASSERT_EQ(0, runner_.callMdrun(secondCaller));
132 /*! \todo Add other tests for the compel module, e.g.
134 * - a test that checks that actually ion/water swaps have been done, by
135 * calling gmxcheck on the swap output file and a reference file