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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::Angle>
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::create(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::create(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::create(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::create(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::create(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::create(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::create(cmdline));