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38 * Tests for basic grompp functionality
40 * \todo Refactor SimulationRunner to split off SimulationPreparer, so
41 * that integration tests of grompp can stand apart from tests of
44 * \author Mark Abraham <mark.j.abraham@gmail.com>
45 * \ingroup module_mdrun_integration_tests
49 #include "gromacs/utility/stringutil.h"
50 #include "gromacs/gmxpreprocess/readir.h"
52 #include <gtest/gtest.h>
54 #include "moduletest.h"
56 #include "testutils/testexceptions.h"
61 //! Test fixture for grompp
62 class GromppTest : public gmx::test::MdrunTestFixture
65 //! Execute the trajectory writing test
68 runner_.useTopGroAndNdxFromDatabase("spc-and-methanol");
69 EXPECT_EQ(0, runner_.callGrompp());
73 /* This test ensures that an empty .mdp file (ie. all default values) works. */
74 TEST_F(GromppTest, EmptyMdpFileWorks)
76 runner_.useEmptyMdpFile();
80 /* Test for making sure grompp can handle simulated annealing data */
81 TEST_F(GromppTest, SimulatedAnnealingWorks)
83 runner_.useStringAsMdpFile(
84 "annealing = periodic\n"
85 "annealing-npoints = 4\n"
86 "annealing-time = 0 2 4 6\n"
87 "annealing-temp = 298 320 320 298\n");
91 TEST_F(GromppTest, SimulatedAnnealingWorksWithMultipleGroups)
93 runner_.useStringAsMdpFile(
94 "tc-grps = Methanol SOL\n"
97 "annealing = single periodic\n"
98 "annealing-npoints = 3 4\n"
99 "annealing-time = 0 3 6 0 2 4 6\n"
100 "annealing-temp = 298 280 270 298 320 320 298\n");
106 TEST_F(GromppTest, ValidTransformationCoord)
108 const char* inputMdpFile[] = {
112 "pull-group1-name = SOL",
113 "pull-group2-name = Methanol",
114 "pull-coord1-geometry = distance",
115 "pull-coord1-groups = 1 2",
116 "pull-coord2-geometry = transformation",
117 "pull-coord2-expression = x1", // Valid expression
119 runner_.useStringAsMdpFile(gmx::joinStrings(inputMdpFile, "\n"));
123 TEST_F(GromppTest, InvalidTransformationCoord)
125 const char* inputMdpFile[] = {
129 "pull-group1-name = SOL",
130 "pull-group2-name = Methanol",
131 "pull-coord1-geometry = distance",
132 "pull-coord1-groups = 1 2",
133 "pull-coord2-geometry = transformation",
134 "pull-coord2-expression = x2", // Invalid expression -> evaluation should fail
136 runner_.useStringAsMdpFile(gmx::joinStrings(inputMdpFile, "\n"));
137 ASSERT_THROW(runTest(), gmx::InconsistentInputError);
138 done_inputrec_strings(); // This allows grompp to be called again in another test
140 #endif // HAVE_MUPARSER