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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"
69 setTopology("angle.gro");
70 runTest(CommandLine::create(cmdline));
73 TEST_F(AngleModuleTest, ComputesDihedrals)
75 const char *const cmdline[] = {
77 "-g1", "dihedral", "-group1", "resname RD1 RD2 RD3 and name A1 A2 A3 A4"
79 setTopology("angle.gro");
80 runTest(CommandLine::create(cmdline));
83 TEST_F(AngleModuleTest, ComputesVectorPairAngles)
85 const char *const cmdline[] = {
87 "-g1", "vector", "-group1", "resname RV1 RV2 and name A1 A2",
88 "-g2", "vector", "-group2", "resname RV3 RV4 and name A1 A2"
90 setTopology("angle.gro");
91 runTest(CommandLine::create(cmdline));
94 TEST_F(AngleModuleTest, ComputesVectorPlanePairAngles)
96 const char *const cmdline[] = {
98 "-g1", "vector", "-group1", "resname RV1 RV2 and name A1 A2",
99 "-g2", "plane", "-group2", "resname RP1 RP2 and name A1 A2 A3"
101 setTopology("angle.gro");
102 runTest(CommandLine::create(cmdline));
105 TEST_F(AngleModuleTest, ComputesPlaneZAxisAngles)
107 const char *const cmdline[] = {
109 "-g1", "plane", "-group1", "resname RP1 RP2 and name A1 A2 A3",
112 setTopology("angle.gro");
113 runTest(CommandLine::create(cmdline));
116 TEST_F(AngleModuleTest, ComputesVectorSphereNormalZAxisAngles)
118 const char *const cmdline[] = {
120 "-g1", "vector", "-group1", "resname RV1 RV2 and name A1 A2",
121 "-g2", "sphnorm", "-group2", "cog of resname RS"
123 setTopology("angle.gro");
124 runTest(CommandLine::create(cmdline));
127 TEST_F(AngleModuleTest, ComputesVectorTimeZeroAngles)
129 const char *const cmdline[] = {
131 "-g1", "vector", "-group1", "resname RV1 RV2 RV3 RV4 and name A1 A2",
134 setTopology("angle.gro");
135 setTrajectory("angle.gro");
136 runTest(CommandLine::create(cmdline));