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37 * Tests for functionality of the "sasa" trajectory analysis module.
39 * These tests test the basic functionality of the tool itself, but currently
40 * the tests related to -odg output are missing. This would require a full tpr
41 * file, and some investigation on what kind of tpr it should be to produce
44 * The actual surface area algorithm is tested separately in surfacearea.cpp.
46 * \author Teemu Murtola <teemu.murtola@gmail.com>
47 * \ingroup module_trajectoryanalysis
51 #include "gromacs/trajectoryanalysis/modules/sasa.h"
53 #include <gtest/gtest.h>
55 #include "testutils/cmdlinetest.h"
56 #include "testutils/testasserts.h"
57 #include "testutils/textblockmatchers.h"
58 #include "testutils/xvgtest.h"
60 #include "moduletest.h"
65 using gmx::test::CommandLine;
66 using gmx::test::ExactTextMatch;
67 using gmx::test::NoTextMatch;
68 using gmx::test::XvgMatch;
70 /********************************************************************
71 * Tests for gmx::analysismodules::Sasa.
74 //! Test fixture for the `sasa` analysis module.
75 typedef gmx::test::TrajectoryAnalysisModuleTestFixture<gmx::analysismodules::SasaInfo> SasaModuleTest;
77 TEST_F(SasaModuleTest, BasicTest)
79 const char* const cmdline[] = { "sasa", "-surface", "all", "-output", "name N CA C O H" };
80 setTopology("lysozyme.gro");
81 setOutputFile("-o", ".xvg", XvgMatch().testData(false));
82 setOutputFile("-or", ".xvg", XvgMatch());
83 setOutputFile("-oa", ".xvg", XvgMatch());
84 setOutputFile("-tv", ".xvg", XvgMatch().testData(false));
85 excludeDataset("dgsolv");
86 setDatasetTolerance("area", gmx::test::ulpTolerance(8));
87 setDatasetTolerance("volume", gmx::test::ulpTolerance(8));
88 runTest(CommandLine(cmdline));
91 TEST_F(SasaModuleTest, HandlesSelectedResidues)
93 const char* const cmdline[] = { "sasa", "-surface", "resnr 2 4 to 5 8" };
94 setTopology("lysozyme.gro");
95 setOutputFile("-o", ".xvg", XvgMatch().testData(false));
96 setOutputFile("-or", ".xvg", XvgMatch());
97 setOutputFile("-oa", ".xvg", XvgMatch());
98 excludeDataset("dgsolv");
99 excludeDataset("volume");
100 setDatasetTolerance("area", gmx::test::ulpTolerance(8));
101 runTest(CommandLine(cmdline));
104 TEST_F(SasaModuleTest, WritesConnollySurfaceWithSolute)
106 const char* const cmdline[] = { "sasa", "-surface", "atomnr 1" };
107 setTopology("lysozyme.gro");
108 setOutputFile("-o", ".xvg", NoTextMatch());
109 setOutputFile("-q", "connolly.pdb", ExactTextMatch());
110 includeDataset("area");
111 runTest(CommandLine(cmdline));
114 // The CONECT records written to the output make this very difficult to test
115 // without parsing the output file, since by construction, there are a lot of
116 // dot pairs that are at exactly the same distance from each other in exact
117 // arithmetic, and depending on rounding etc., different pairs get picked into
118 // the output for single and double precision.
120 TEST_F(SasaModuleTest, WritesConnollySurfaceWithoutSolute)
122 const char *const cmdline[] = {
124 "-surface", "atomnr 1",
127 setTopology("lysozyme.gro");
128 setOutputFileNoTest("-o", "xvg");
129 setOutputFile("-q", "connolly.pdb");
130 includeDataset("area");
131 runTest(CommandLine(cmdline));
135 TEST_F(SasaModuleTest, HandlesDynamicOutputGroup)
137 const char* const cmdline[] = { "sasa", "-surface", "all", "-output", "y > 1.5" };
138 setTopology("lysozyme.gro");
139 setOutputFile("-o", ".xvg", NoTextMatch());
140 setOutputFile("-or", ".xvg", NoTextMatch());
141 setOutputFile("-oa", ".xvg", NoTextMatch());
142 excludeDataset("volume");
143 excludeDataset("dgsolv");
144 setDatasetTolerance("area", gmx::test::ulpTolerance(8));
145 runTest(CommandLine(cmdline));
148 TEST_F(SasaModuleTest, HandlesDynamicCalculationGroup)
150 const char* const cmdline[] = { "sasa", "-surface", "y > 1.5", "-output", "y > 1.5 and z > 0" };
151 setTopology("lysozyme.gro");
152 setOutputFile("-o", ".xvg", NoTextMatch());
153 setOutputFile("-or", ".xvg", NoTextMatch());
154 setOutputFile("-oa", ".xvg", NoTextMatch());
155 excludeDataset("volume");
156 excludeDataset("dgsolv");
157 setDatasetTolerance("area", gmx::test::ulpTolerance(8));
158 runTest(CommandLine(cmdline));