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37 * Tests for functionality of the "angle" trajectory analysis module.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_trajectoryanalysis
42 #include <gtest/gtest.h>
44 #include "gromacs/trajectoryanalysis/modules/angle.h"
46 #include "testutils/cmdlinetest.h"
48 #include "moduletest.h"
53 using gmx::test::CommandLine;
55 /********************************************************************
56 * Tests for gmx::analysismodules::Angle.
59 //! Test fixture for the angle analysis module.
60 typedef gmx::test::TrajectoryAnalysisModuleTestFixture<gmx::analysismodules::AngleInfo>
63 TEST_F(AngleModuleTest, ComputesSimpleAngles)
65 const char *const cmdline[] = {
67 "-g1", "angle", "-group1", "resname RA1 RA2 and name A1 A2 A3",
70 setTopology("angle.gro");
71 runTest(CommandLine(cmdline));
74 TEST_F(AngleModuleTest, ComputesDihedrals)
76 const char *const cmdline[] = {
78 "-g1", "dihedral", "-group1", "resname RD1 RD2 RD3 and name A1 A2 A3 A4",
81 setTopology("angle.gro");
82 runTest(CommandLine(cmdline));
85 TEST_F(AngleModuleTest, ComputesVectorPairAngles)
87 const char *const cmdline[] = {
89 "-g1", "vector", "-group1", "resname RV1 RV2 and name A1 A2",
90 "-g2", "vector", "-group2", "resname RV3 RV4 and name A1 A2",
93 setTopology("angle.gro");
94 runTest(CommandLine(cmdline));
97 TEST_F(AngleModuleTest, ComputesVectorPlanePairAngles)
99 const char *const cmdline[] = {
101 "-g1", "vector", "-group1", "resname RV1 RV2 and name A1 A2",
102 "-g2", "plane", "-group2", "resname RP1 RP2 and name A1 A2 A3",
105 setTopology("angle.gro");
106 runTest(CommandLine(cmdline));
109 TEST_F(AngleModuleTest, ComputesPlaneZAxisAngles)
111 const char *const cmdline[] = {
113 "-g1", "plane", "-group1", "resname RP1 RP2 and name A1 A2 A3",
117 setTopology("angle.gro");
118 runTest(CommandLine(cmdline));
121 TEST_F(AngleModuleTest, ComputesVectorSphereNormalZAxisAngles)
123 const char *const cmdline[] = {
125 "-g1", "vector", "-group1", "resname RV1 RV2 and name A1 A2",
126 "-g2", "sphnorm", "-group2", "cog of resname RS",
129 setTopology("angle.gro");
130 runTest(CommandLine(cmdline));
133 TEST_F(AngleModuleTest, ComputesVectorTimeZeroAngles)
135 const char *const cmdline[] = {
137 "-g1", "vector", "-group1", "resname RV1 RV2 RV3 RV4 and name A1 A2",
141 setTopology("angle.gro");
142 setTrajectory("angle.gro");
143 runTest(CommandLine(cmdline));
146 TEST_F(AngleModuleTest, ComputesMultipleAngles)
148 const char *const cmdline[] = {
152 "resname RV1 RV2 and name A1 A2",
153 "resname RV3 RV4 and name A1 A2",
156 "resname RP1 RP2 and name A1 A2 A3",
157 "resname RP1 RP2 and name A1 A2 A3",
160 setTopology("angle.gro");
161 runTest(CommandLine(cmdline));
164 TEST_F(AngleModuleTest, HandlesDynamicSelections)
166 const char *const cmdline[] = {
168 "-g1", "angle", "-group1", "resname RA1 RA2 and name A1 A2 A3 and z < 0.5",
171 setTopology("angle.gro");
172 runTest(CommandLine(cmdline));
175 TEST_F(AngleModuleTest, HandlesOneVsMultipleVectorAngles)
177 const char *const cmdline[] = {
179 "-g1", "vector", "-group1", "resname RV1 RV2 and name A1 A2",
180 "-g2", "vector", "-group2", "resname RV3 and name A1 A2",
183 setTopology("angle.gro");
184 runTest(CommandLine(cmdline));
187 TEST_F(AngleModuleTest, HandlesOneVsMultipleVectorGroupsAngles)
189 const char *const cmdline[] = {
193 "resname RV1 and name A1 A2",
194 "resname RV3 RV4 and name A1 A2",
197 "resname RP1 RP2 and name A1 A2 A3",
200 setTopology("angle.gro");
201 runTest(CommandLine(cmdline));