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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()
64 SwapTestFixture::~SwapTestFixture()
70 //! Test fixture for mdrun with "Computational Electrophysiology" settings,
71 // i.e. double membrane sandwich with ion/water exchange protocol
72 typedef gmx::test::SwapTestFixture CompelTest;
74 /* This test ensures that the compel protocol can be run, that all of
75 * the swapcoords parameters from the .mdp file are understood, and that
76 * the swap state variables can be written to and read from checkpoint. */
77 TEST_F(CompelTest, SwapCanRun)
79 runner_.useTopGroAndNdxFromDatabase("OctaneSandwich");
80 const std::string mdpContents = R"(
88 constraints = all-bonds
89 cutoff-scheme = Verlet
114 runner_.useStringAsMdpFile(mdpContents);
116 EXPECT_EQ(0, runner_.callGrompp());
118 runner_.cptFileName_ = fileManager_.getTemporaryFilePath(".cpt");
119 runner_.groOutputFileName_ = fileManager_.getTemporaryFilePath(".gro");
120 runner_.swapFileName_ = fileManager_.getTemporaryFilePath("swap.xvg");
122 ::gmx::test::CommandLine swapCaller;
123 swapCaller.addOption("-c", runner_.groOutputFileName_);
124 swapCaller.addOption("-swap", runner_.swapFileName_);
126 // Do an initial mdrun that writes a checkpoint file
127 ::gmx::test::CommandLine firstCaller(swapCaller);
128 firstCaller.addOption("-cpo", runner_.cptFileName_);
129 ASSERT_EQ(0, runner_.callMdrun(firstCaller));
130 // Continue mdrun from that checkpoint file
131 ::gmx::test::CommandLine secondCaller(swapCaller);
132 secondCaller.addOption("-cpi", runner_.cptFileName_);
134 ASSERT_EQ(0, runner_.callMdrun(secondCaller));
139 /*! \todo Add other tests for the compel module, e.g.
141 * - a test that checks that actually ion/water swaps have been done, by
142 * calling gmxcheck on the swap output file and a reference file