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> AngleModuleTest;
  63
  64 TEST_F(AngleModuleTest, ComputesSimpleAngles)
  65 {
  66     const char* const cmdline[] = {
  67         "angle", "-g1", "angle", "-group1", "resname RA1 RA2 and name A1 A2 A3", "-binw", "60"
  68     };
  69     setTopology("angle.gro");
  70     runTest(CommandLine(cmdline));
  71 }
  72
  73 TEST_F(AngleModuleTest, ComputesDihedrals)
  74 {
  75     const char* const cmdline[] = {
  76         "angle", "-g1", "dihedral", "-group1", "resname RD1 RD2 RD3 and name A1 A2 A3 A4",
  77         "-binw", "120"
  78     };
  79     setTopology("angle.gro");
  80     runTest(CommandLine(cmdline));
  81 }
  82
  83 TEST_F(AngleModuleTest, ComputesVectorPairAngles)
  84 {
  85     const char* const cmdline[] = { "angle",
  86                                     "-g1",
  87                                     "vector",
  88                                     "-group1",
  89                                     "resname RV1 RV2 and name A1 A2",
  90                                     "-g2",
  91                                     "vector",
  92                                     "-group2",
  93                                     "resname RV3 RV4 and name A1 A2",
  94                                     "-binw",
  95                                     "60" };
  96     setTopology("angle.gro");
  97     runTest(CommandLine(cmdline));
  98 }
  99
 100 TEST_F(AngleModuleTest, ComputesVectorPlanePairAngles)
 101 {
 102     const char* const cmdline[] = { "angle",
 103                                     "-g1",
 104                                     "vector",
 105                                     "-group1",
 106                                     "resname RV1 RV2 and name A1 A2",
 107                                     "-g2",
 108                                     "plane",
 109                                     "-group2",
 110                                     "resname RP1 RP2 and name A1 A2 A3",
 111                                     "-binw",
 112                                     "60" };
 113     setTopology("angle.gro");
 114     runTest(CommandLine(cmdline));
 115 }
 116
 117 TEST_F(AngleModuleTest, ComputesPlaneZAxisAngles)
 118 {
 119     const char* const cmdline[] = {
 120         "angle", "-g1", "plane", "-group1", "resname RP1 RP2 and name A1 A2 A3",
 121         "-g2",   "z",   "-binw", "60"
 122     };
 123     setTopology("angle.gro");
 124     runTest(CommandLine(cmdline));
 125 }
 126
 127 TEST_F(AngleModuleTest, ComputesVectorSphereNormalZAxisAngles)
 128 {
 129     const char* const cmdline[] = {
 130         "angle", "-g1",     "vector",  "-group1",           "resname RV1 RV2 and name A1 A2",
 131         "-g2",   "sphnorm", "-group2", "cog of resname RS", "-binw",
 132         "60"
 133     };
 134     setTopology("angle.gro");
 135     runTest(CommandLine(cmdline));
 136 }
 137
 138 TEST_F(AngleModuleTest, ComputesVectorTimeZeroAngles)
 139 {
 140     const char* const cmdline[] = {
 141         "angle", "-g1", "vector", "-group1", "resname RV1 RV2 RV3 RV4 and name A1 A2",
 142         "-g2",   "t0",  "-binw",  "60"
 143     };
 144     setTopology("angle.gro");
 145     setTrajectory("angle.gro");
 146     runTest(CommandLine(cmdline));
 147 }
 148
 149 TEST_F(AngleModuleTest, ComputesMultipleAngles)
 150 {
 151     const char* const cmdline[] = { "angle",
 152                                     "-g1",
 153                                     "vector",
 154                                     "-group1",
 155                                     "resname RV1 RV2 and name A1 A2",
 156                                     "resname RV3 RV4 and name A1 A2",
 157                                     "-g2",
 158                                     "plane",
 159                                     "-group2",
 160                                     "resname RP1 RP2 and name A1 A2 A3",
 161                                     "resname RP1 RP2 and name A1 A2 A3",
 162                                     "-binw",
 163                                     "60" };
 164     setTopology("angle.gro");
 165     runTest(CommandLine(cmdline));
 166 }
 167
 168 TEST_F(AngleModuleTest, HandlesDynamicSelections)
 169 {
 170     const char* const cmdline[] = {
 171         "angle", "-g1", "angle", "-group1", "resname RA1 RA2 and name A1 A2 A3 and z < 0.5",
 172         "-binw", "60"
 173     };
 174     setTopology("angle.gro");
 175     runTest(CommandLine(cmdline));
 176 }
 177
 178 TEST_F(AngleModuleTest, HandlesOneVsMultipleVectorAngles)
 179 {
 180     const char* const cmdline[] = { "angle",
 181                                     "-g1",
 182                                     "vector",
 183                                     "-group1",
 184                                     "resname RV1 RV2 and name A1 A2",
 185                                     "-g2",
 186                                     "vector",
 187                                     "-group2",
 188                                     "resname RV3 and name A1 A2",
 189                                     "-binw",
 190                                     "60" };
 191     setTopology("angle.gro");
 192     runTest(CommandLine(cmdline));
 193 }
 194
 195 TEST_F(AngleModuleTest, HandlesOneVsMultipleVectorGroupsAngles)
 196 {
 197     const char* const cmdline[] = { "angle",
 198                                     "-g1",
 199                                     "vector",
 200                                     "-group1",
 201                                     "resname RV2 and name A1 A2",
 202                                     "resname RV3 RV4 and name A1 A2",
 203                                     "-g2",
 204                                     "plane",
 205                                     "-group2",
 206                                     "resname RP1 RP2 and name A1 A2 A3",
 207                                     "-binw",
 208                                     "60" };
 209     setTopology("angle.gro");
 210     runTest(CommandLine(cmdline));
 211 }
 212
 213 } // namespace