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