src/gromacs/trajectoryanalysis/tests/angle.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Tests for functionality of the "angle" trajectory analysis module.
  38  *
  39  * \author Teemu Murtola <teemu.murtola@gmail.com>
  40  * \ingroup module_trajectoryanalysis
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/trajectoryanalysis/modules/angle.h"
  45
  46 #include <gtest/gtest.h>
  47
  48 #include "testutils/cmdlinetest.h"
  49
  50 #include "moduletest.h"
  51
  52 namespace
  53 {
  54
  55 using gmx::test::CommandLine;
  56
  57 /********************************************************************
  58  * Tests for gmx::analysismodules::Angle.
  59  */
  60
  61 //! Test fixture for the angle analysis module.
  62 typedef gmx::test::TrajectoryAnalysisModuleTestFixture<gmx::analysismodules::AngleInfo>
  63     AngleModuleTest;
  64
  65 TEST_F(AngleModuleTest, ComputesSimpleAngles)
  66 {
  67     const char *const cmdline[] = {
  68         "angle",
  69         "-g1", "angle", "-group1", "resname RA1 RA2 and name A1 A2 A3",
  70         "-binw", "60"
  71     };
  72     setTopology("angle.gro");
  73     runTest(CommandLine(cmdline));
  74 }
  75
  76 TEST_F(AngleModuleTest, ComputesDihedrals)
  77 {
  78     const char *const cmdline[] = {
  79         "angle",
  80         "-g1", "dihedral", "-group1", "resname RD1 RD2 RD3 and name A1 A2 A3 A4",
  81         "-binw", "120"
  82     };
  83     setTopology("angle.gro");
  84     runTest(CommandLine(cmdline));
  85 }
  86
  87 TEST_F(AngleModuleTest, ComputesVectorPairAngles)
  88 {
  89     const char *const cmdline[] = {
  90         "angle",
  91         "-g1", "vector", "-group1", "resname RV1 RV2 and name A1 A2",
  92         "-g2", "vector", "-group2", "resname RV3 RV4 and name A1 A2",
  93         "-binw", "60"
  94     };
  95     setTopology("angle.gro");
  96     runTest(CommandLine(cmdline));
  97 }
  98
  99 TEST_F(AngleModuleTest, ComputesVectorPlanePairAngles)
 100 {
 101     const char *const cmdline[] = {
 102         "angle",
 103         "-g1", "vector", "-group1", "resname RV1 RV2 and name A1 A2",
 104         "-g2", "plane",  "-group2", "resname RP1 RP2 and name A1 A2 A3",
 105         "-binw", "60"
 106     };
 107     setTopology("angle.gro");
 108     runTest(CommandLine(cmdline));
 109 }
 110
 111 TEST_F(AngleModuleTest, ComputesPlaneZAxisAngles)
 112 {
 113     const char *const cmdline[] = {
 114         "angle",
 115         "-g1", "plane", "-group1", "resname RP1 RP2 and name A1 A2 A3",
 116         "-g2", "z",
 117         "-binw", "60"
 118     };
 119     setTopology("angle.gro");
 120     runTest(CommandLine(cmdline));
 121 }
 122
 123 TEST_F(AngleModuleTest, ComputesVectorSphereNormalZAxisAngles)
 124 {
 125     const char *const cmdline[] = {
 126         "angle",
 127         "-g1", "vector",  "-group1", "resname RV1 RV2 and name A1 A2",
 128         "-g2", "sphnorm", "-group2", "cog of resname RS",
 129         "-binw", "60"
 130     };
 131     setTopology("angle.gro");
 132     runTest(CommandLine(cmdline));
 133 }
 134
 135 TEST_F(AngleModuleTest, ComputesVectorTimeZeroAngles)
 136 {
 137     const char *const cmdline[] = {
 138         "angle",
 139         "-g1", "vector", "-group1", "resname RV1 RV2 RV3 RV4 and name A1 A2",
 140         "-g2", "t0",
 141         "-binw", "60"
 142     };
 143     setTopology("angle.gro");
 144     setTrajectory("angle.gro");
 145     runTest(CommandLine(cmdline));
 146 }
 147
 148 TEST_F(AngleModuleTest, ComputesMultipleAngles)
 149 {
 150     const char *const cmdline[] = {
 151         "angle",
 152         "-g1", "vector",
 153         "-group1",
 154         "resname RV1 RV2 and name A1 A2",
 155         "resname RV3 RV4 and name A1 A2",
 156         "-g2", "plane",
 157         "-group2",
 158         "resname RP1 RP2 and name A1 A2 A3",
 159         "resname RP1 RP2 and name A1 A2 A3",
 160         "-binw", "60"
 161     };
 162     setTopology("angle.gro");
 163     runTest(CommandLine(cmdline));
 164 }
 165
 166 TEST_F(AngleModuleTest, HandlesDynamicSelections)
 167 {
 168     const char *const cmdline[] = {
 169         "angle",
 170         "-g1", "angle", "-group1", "resname RA1 RA2 and name A1 A2 A3 and z < 0.5",
 171         "-binw", "60"
 172     };
 173     setTopology("angle.gro");
 174     runTest(CommandLine(cmdline));
 175 }
 176
 177 TEST_F(AngleModuleTest, HandlesOneVsMultipleVectorAngles)
 178 {
 179     const char *const cmdline[] = {
 180         "angle",
 181         "-g1", "vector", "-group1", "resname RV1 RV2 and name A1 A2",
 182         "-g2", "vector", "-group2", "resname RV3 and name A1 A2",
 183         "-binw", "60"
 184     };
 185     setTopology("angle.gro");
 186     runTest(CommandLine(cmdline));
 187 }
 188
 189 TEST_F(AngleModuleTest, HandlesOneVsMultipleVectorGroupsAngles)
 190 {
 191     const char *const cmdline[] = {
 192         "angle",
 193         "-g1", "vector",
 194         "-group1",
 195         "resname RV2 and name A1 A2",
 196         "resname RV3 RV4 and name A1 A2",
 197         "-g2", "plane",
 198         "-group2",
 199         "resname RP1 RP2 and name A1 A2 A3",
 200         "-binw", "60"
 201     };
 202     setTopology("angle.gro");
 203     runTest(CommandLine(cmdline));
 204 }
 205
 206 } // namespace