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38 * Tests utilities for "Computational Electrophysiology" setups.
40 * \author Carsten Kutzner <ckutzne@gwdg.de>
41 * \ingroup module_mdrun
43 #include "moduletest.h"
50 class SwapTestFixture : public MdrunTestFixture
58 SwapTestFixture::SwapTestFixture()
62 SwapTestFixture::~SwapTestFixture()
68 //! Test fixture for mdrun with "Computational Electrophysiology" settings,
69 // i.e. double membrane sandwich with ion/water exchange protocol
70 typedef gmx::test::SwapTestFixture CompelTest;
72 /* This test ensures that the compel protocol can be run, that all of
73 * the swapcoords parameters from the .mdp file are understood, and that
74 * the swap state variables can be written to and read from checkpoint. */
75 TEST_F(CompelTest, SwapCanRun)
77 std::string name = "OctaneSandwich";
78 useTopGroAndNdxFromDatabase(name.c_str());
79 mdpInputFileName = fileManager_.getInputFilePath((name + ".mdp").c_str());
81 EXPECT_EQ(0, callGrompp());
83 cptFileName = fileManager_.getTemporaryFilePath(".cpt");
84 groOutputFileName = fileManager_.getTemporaryFilePath(".gro");
85 swapFileName = fileManager_.getTemporaryFilePath("swap.xvg");
87 ::gmx::test::CommandLine swapCaller;
88 swapCaller.append("mdrun");
89 swapCaller.addOption("-c", groOutputFileName);
90 swapCaller.addOption("-swap", swapFileName);
92 // Do an initial mdrun that writes a checkpoint file
93 ::gmx::test::CommandLine firstCaller(swapCaller);
94 firstCaller.addOption("-cpo", cptFileName);
95 ASSERT_EQ(0, callMdrun(firstCaller));
96 // Continue mdrun from that checkpoint file
97 ::gmx::test::CommandLine secondCaller(swapCaller);
98 secondCaller.addOption("-cpi", cptFileName);
100 ASSERT_EQ(0, callMdrun(secondCaller));
105 /*! \todo Add other tests for the compel module, e.g.
107 * - a test that checks that actually ion/water swaps have been done, by
108 * calling gmxcheck on the swap output file and a reference file