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37 * Tests for functionality of the "select" trajectory analysis module.
39 * These tests test most of the functionality of the module, but currently
41 * - Tests related to -oc output. This would require a more complex input
42 * structure for reasonable testing (the same structure could also be used
43 * in selection unit tests for 'insolidangle' keyword).
44 * - Tests for XVG labels. This is a limitation of the current testing
47 * \author Teemu Murtola <teemu.murtola@gmail.com>
48 * \ingroup module_trajectoryanalysis
50 #include <gtest/gtest.h>
52 #include "gromacs/trajectoryanalysis/modules/select.h"
54 #include "testutils/cmdlinetest.h"
56 #include "moduletest.h"
61 using gmx::test::CommandLine;
63 /********************************************************************
64 * Tests for gmx::analysismodules::Select.
67 //! Test fixture for the select analysis module.
68 typedef gmx::test::TrajectoryAnalysisModuleTestFixture<gmx::analysismodules::SelectInfo>
71 TEST_F(SelectModuleTest, BasicTest)
73 const char *const cmdline[] = {
75 "-select", "y < 2.5", "resname RA"
77 setTopology("simple.gro");
78 setTrajectory("simple.gro");
79 setOutputFile("-oi", "index.dat");
80 setOutputFile("-on", "index.ndx");
81 excludeDataset("cfrac");
82 runTest(CommandLine(cmdline));
85 TEST_F(SelectModuleTest, HandlesPDBOutputWithNonPDBInput)
87 const char *const cmdline[] = {
89 "-select", "resname RA RD and y < 2.5"
91 setTopology("simple.gro");
92 setTrajectory("simple.gro");
93 includeDataset("occupancy");
94 setOutputFile("-ofpdb", "occupancy.pdb");
95 runTest(CommandLine(cmdline));
98 TEST_F(SelectModuleTest, HandlesPDBOutputWithPDBInput)
100 const char *const cmdline[] = {
102 "-select", "resname RA RD and y < 2.5"
104 setTopology("simple.pdb");
105 setTrajectory("simple.gro");
106 includeDataset("occupancy");
107 setOutputFile("-ofpdb", "occupancy.pdb");
108 runTest(CommandLine(cmdline));
111 TEST_F(SelectModuleTest, HandlesMaxPDBOutput)
113 const char *const cmdline[] = {
115 "-select", "resname RA RD and y < 2.5", "resname RA RB",
116 "-pdbatoms", "maxsel"
118 setTopology("simple.pdb");
119 setTrajectory("simple.gro");
120 includeDataset("occupancy");
121 setOutputFile("-ofpdb", "occupancy.pdb");
122 runTest(CommandLine(cmdline));
125 TEST_F(SelectModuleTest, HandlesSelectedPDBOutput)
127 const char *const cmdline[] = {
129 "-select", "resname RA RD and y < 2.5", "resname RA RB",
130 "-pdbatoms", "selected"
132 setTopology("simple.pdb");
133 setTrajectory("simple.gro");
134 includeDataset("occupancy");
135 setOutputFile("-ofpdb", "occupancy.pdb");
136 runTest(CommandLine(cmdline));
139 TEST_F(SelectModuleTest, NormalizesSizes)
141 const char *const cmdline[] = {
143 "-select", "y < 2.5", "resname RA and y < 2.5", "resname RA",
146 setTopology("simple.gro");
147 includeDataset("size");
148 runTest(CommandLine(cmdline));
151 TEST_F(SelectModuleTest, WritesResidueNumbers)
153 const char *const cmdline[] = {
155 "-select", "res_com of resname RA RD"
157 setTopology("simple.gro");
158 includeDataset("index");
159 runTest(CommandLine(cmdline));
162 TEST_F(SelectModuleTest, WritesResidueIndices)
164 const char *const cmdline[] = {
166 "-select", "res_com of resname RA RD",
169 setTopology("simple.gro");
170 includeDataset("index");
171 runTest(CommandLine(cmdline));