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39 * \author Mark Abraham <mark.j.abraham@gmail.com>
42 #include "gromacs/gmxana/gmx_ana.h"
43 #include "testutils/integrationtests.h"
44 #include "testutils/cmdlinetest.h"
45 #include "gromacs/utility/arrayref.h"
50 class GmxTraj : public gmx::test::IntegrationTestFixture,
51 public ::testing::WithParamInterface<const char *>
54 GmxTraj() : groFileName(fileManager_.getInputFilePath("spc2.gro")),
55 xvgFileName(fileManager_.getTemporaryFilePath("spc2.xvg"))
59 int runTest(const char *fileName)
61 gmx::test::CommandLine caller;
62 caller.append("traj");
64 caller.addOption("-s", groFileName);
65 caller.addOption("-ox", xvgFileName);
67 std::string inputTrajectoryFileName = fileManager_.getInputFilePath(fileName);
68 caller.addOption("-f", inputTrajectoryFileName);
70 redirectStringToStdin("0\n");
72 return gmx_traj(caller.argc(), caller.argv());
75 std::string groFileName;
76 std::string xvgFileName;
79 /* TODO These tests are actually not very effective, because gmx-traj
80 * can only return 0 or exit via gmx_fatal() (which currently also
81 * exits the test binary). So, "no XDR/TNG support in the binary"
82 * leads to the reading test appearing to pass. Still, no fatal error
83 * and no segfault is useful information while modifying such code. */
85 TEST_P(GmxTraj, WithDifferentInputFormats)
92 class TrjconvWithIndexGroupSubset : public gmx::test::IntegrationTestFixture,
93 public ::testing::WithParamInterface<const char *>
96 int runTest(const char *fileName)
98 gmx::test::CommandLine caller;
99 caller.append("trjconv");
101 caller.addOption("-s", fileManager_.getInputFilePath("spc2.gro"));
103 std::string inputTrajectoryFileName = fileManager_.getInputFilePath(fileName);
104 caller.addOption("-f", inputTrajectoryFileName);
106 std::string ndxFileName = fileManager_.getInputFilePath("spc2.ndx");
107 caller.addOption("-n", ndxFileName);
109 caller.addOption("-o", fileManager_.getTemporaryFilePath("spc-traj.tng"));
111 redirectStringToStdin("SecondWaterMolecule\n");
113 /* TODO Ideally, we would then check that the output file
114 has only 3 of the 6 atoms (which it does), but the
115 infrastructure for doing that automatically is still
116 being built. This would also fix the TODO below. */
117 return gmx_trjconv(caller.argc(), caller.argv());
120 /* TODO These tests are actually not very effective, because trjconv
121 * can only return 0 or exit via gmx_fatal() (which currently also
122 * exits the test binary). So, "no XDR/TNG support in the binary"
123 * leads to the reading test appearing to pass. Still, no fatal error
124 * and no segfault is useful information while modifying such code. */
126 TEST_P(TrjconvWithIndexGroupSubset, WithDifferentInputFormats)
133 /*! \brief Helper array of input files present in the source repo
134 * database. These all have two identical frames of two SPC water
135 * molecules, which were generated via trjconv from the .gro
137 const char *trajectoryFileNames[] = {
147 // .g87 and .xyz file reading has been broken (and awkwardly
148 // interactive) since at least v4.5 proposed on gmx-developers for
149 // removing that support, so not testing it
151 #ifdef __INTEL_COMPILER
152 #pragma warning( disable : 177 )
155 INSTANTIATE_TEST_CASE_P(NoFatalErrorWhenWritingFrom,
157 ::testing::ValuesIn(gmx::ArrayRef<const char*>(trajectoryFileNames)));
159 INSTANTIATE_TEST_CASE_P(NoFatalErrorWhenWritingFrom,
160 TrjconvWithIndexGroupSubset,
161 ::testing::ValuesIn(gmx::ArrayRef<const char*>(trajectoryFileNames)));