src/gromacs/coordinateio/tests/outputadapters.h

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  35 /*!\file
  36  * \libinternal
  37  * \brief
  38  * Helpers and data for outputadapter module tests.
  39  *
  40  * \author Paul Bauer <paul.bauer.q@gmail.com>
  41  * \inlibraryapi
  42  * \ingroup module_coordinateio
  43  */
  44
  45 #ifndef GMX_COORDINATEIO_TESTS_MODULE_H
  46 #define GMX_COORDINATEIO_TESTS_MODULE_H
  47
  48 #include "gmxpre.h"
  49
  50 #include "config.h"
  51
  52 #include <gtest/gtest.h>
  53
  54 #include "gromacs/coordinateio/outputadapters/outputselector.h"
  55 #include "gromacs/coordinateio/outputadapters/setatoms.h"
  56 #include "gromacs/coordinateio/outputadapters/setbox.h"
  57 #include "gromacs/coordinateio/outputadapters/setforces.h"
  58 #include "gromacs/coordinateio/outputadapters/setprecision.h"
  59 #include "gromacs/coordinateio/outputadapters/setstarttime.h"
  60 #include "gromacs/coordinateio/outputadapters/settimestep.h"
  61 #include "gromacs/coordinateio/outputadapters/setvelocities.h"
  62
  63 #include "gromacs/coordinateio/tests/coordinate_test.h"
  64
  65 namespace gmx
  66 {
  67
  68 namespace test
  69 {
  70
  71 /*!\libinternal \brief  Helper to test supported file names. */
  72 class SetAtomsSupportedFiles : public ModuleTest
  73 {
  74 public:
  75     void prepareTest(const char* filename)
  76     {
  77         addTopology();
  78         //! Storage for requirements.
  79         OutputRequirements requirements;
  80
  81         requirements.atoms = ChangeAtomsType::AlwaysFromStructure;
  82
  83         EXPECT_NO_THROW(runTest(filename, requirements));
  84     }
  85 };
  86
  87 /*!\libinternal \brief  Helper to test supported file names. */
  88 class SetAtomsUnSupportedFiles : public ModuleTest
  89 {
  90 public:
  91     void prepareTest(const char* filename)
  92     {
  93         //! Storage for requirements.
  94         OutputRequirements requirements;
  95
  96         requirements.atoms = ChangeAtomsType::AlwaysFromStructure;
  97
  98         EXPECT_THROW(runTest(filename, requirements), InconsistentInputError);
  99     }
 100 };
 101
 102 /*!\libinternal \brief  Helper to test supported file names. */
 103 class AnyOutputSupportedFiles : public ModuleTest, public ModuleSelection
 104 {
 105 public:
 106     void prepareTest(const char* filename)
 107     {
 108         addTopology();
 109         //! Storage for requirements.
 110         OutputRequirements requirements;
 111         //! Local atoms
 112         Selection sel;
 113         //! Local box
 114         matrix box;
 115
 116         clear_mat(box);
 117
 118         addOptionForSelection(&dummySelection_, true);
 119         setSelectionOptionValues(getOption(), &dummySelection_, true);
 120
 121         copy_mat(requirements.newBox, box);
 122         requirements.box       = ChangeFrameInfoType::Always;
 123         requirements.frameTime = ChangeFrameTimeType::Both;
 124
 125         EXPECT_NO_THROW(runTest(filename, requirements));
 126     }
 127 };
 128
 129 /*!\libinternal \brief  Helper to test support for disabling all output options. */
 130 class NoOptionalOutput : public ModuleTest
 131 {
 132 public:
 133     void prepareTest(const char* filename)
 134     {
 135         addTopology();
 136         //! Storage for requirements.
 137         OutputRequirements requirements;
 138
 139         requirements.atoms     = ChangeAtomsType::Never;
 140         requirements.velocity  = ChangeSettingType::Never;
 141         requirements.force     = ChangeSettingType::Never;
 142         requirements.precision = ChangeFrameInfoType::Always;
 143         requirements.prec      = 3;
 144
 145         EXPECT_NO_THROW(runTest(filename, requirements));
 146     }
 147 };
 148
 149 /*!\libinternal \brief  Helper to test that invalid selection is rejected */
 150 class OutputSelectorDeathTest : public ModuleTest, public ModuleSelection
 151 {
 152 public:
 153     void prepareTest()
 154     {
 155         //! Storage for frameadapters.
 156         OutputAdapterContainer adapters(CoordinateFileFlags::Base);
 157         //! Local atoms
 158         Selection sel;
 159
 160         addOptionForSelection(&sel, false);
 161         setSelectionOptionValues(getOption(), &sel, false);
 162
 163         GMX_ASSERT_DEATH_IF_SUPPORTED(adapters.addAdapter(std::make_unique<OutputSelector>(sel),
 164                                                           CoordinateFileFlags::RequireCoordinateSelection),
 165                                       "Need a valid selection out of simple atom indices");
 166     }
 167 };
 168
 169 /*!\libinternal \brief  Helper to test supported file names. */
 170 class SetVelocitySupportedFiles : public ModuleTest
 171 {
 172 public:
 173     void prepareTest(const char* filename)
 174     {
 175         addTopology();
 176         //! Storage for requirements.
 177         OutputRequirements requirements;
 178
 179         requirements.velocity = ChangeSettingType::Always;
 180
 181         EXPECT_NO_THROW(runTest(filename, requirements));
 182     }
 183 };
 184
 185 /*!\libinternal \brief  Helper to test supported file names. */
 186 class SetVelocityUnSupportedFiles : public ModuleTest
 187 {
 188 public:
 189     void prepareTest(const char* filename)
 190     {
 191         //! Storage for requirements.
 192         OutputRequirements requirements;
 193
 194         requirements.velocity = ChangeSettingType::Always;
 195
 196         EXPECT_THROW(runTest(filename, requirements), InconsistentInputError);
 197     }
 198 };
 199
 200 /*!\libinternal \brief  Helper to test supported file names. */
 201 class SetForceSupportedFiles : public ModuleTest
 202 {
 203 public:
 204     void prepareTest(const char* filename)
 205     {
 206         addTopology();
 207         //! Storage for requirements.
 208         OutputRequirements requirements;
 209
 210         requirements.force = ChangeSettingType::Always;
 211
 212         EXPECT_NO_THROW(runTest(filename, requirements));
 213     }
 214 };
 215
 216 /*!\libinternal \brief  Helper to test supported file names. */
 217 class SetForceUnSupportedFiles : public ModuleTest
 218 {
 219 public:
 220     void prepareTest(const char* filename)
 221     {
 222         //! Storage for requirements.
 223         OutputRequirements requirements;
 224
 225         requirements.force = ChangeSettingType::Always;
 226
 227         EXPECT_THROW(runTest(filename, requirements), InconsistentInputError);
 228     }
 229 };
 230
 231 /*!\libinternal \brief  Helper to test supported file names. */
 232 class SetPrecisionSupportedFiles : public ModuleTest
 233 {
 234 public:
 235     /*! \brief Set up the test case before running.
 236      *
 237      * \param[in] filename Name of the outputfile used to specify file type.
 238      */
 239     void prepareTest(const char* filename)
 240     {
 241         addTopology();
 242         OutputRequirements requirements;
 243
 244         requirements.precision = ChangeFrameInfoType::Always;
 245         requirements.prec      = 5;
 246
 247         EXPECT_NO_THROW(runTest(filename, requirements));
 248     }
 249 };
 250
 251 /*!\libinternal \brief  Helper to test supported file names. */
 252 class SetPrecisionUnSupportedFiles : public ModuleTest
 253 {
 254 public:
 255     /*! \brief Set up the test case before running.
 256      *
 257      * \param[in] filename Name of the outputfile used to specify file type.
 258      */
 259     void prepareTest(const char* filename)
 260     {
 261         OutputRequirements requirements;
 262
 263         requirements.precision = ChangeFrameInfoType::Always;
 264         requirements.prec      = 5;
 265
 266         EXPECT_THROW(runTest(filename, requirements), InconsistentInputError);
 267     }
 268 };
 269
 270 //! Names here work for setAtoms module
 271 const char* const setAtomsSupported[] = {
 272 #if GMX_USE_TNG
 273     "spc2-traj.tng",
 274 #endif
 275     "spc2-traj.gro",
 276     "spc2-traj.pdb",
 277 };
 278
 279 //! Names here don't work for setAtoms module
 280 const char* const setAtomsUnSupported[] = { "spc2-traj.trr", "spc2-traj.xtc", "spc2-traj.g96" };
 281
 282 /*! \brief
 283  *  Names here work for stuff that has no specific requirements.
 284  *
 285  *  PDB and GRO format are not tested here because they also require atoms information
 286  *  that is incompatible with the other output formats.
 287  */
 288 const char* const anySupported[] = { "spc2-traj.trr",
 289 #if GMX_USE_TNG
 290                                      "spc2-traj.tng",
 291 #endif
 292                                      "spc2-traj.xtc", "spc2-traj.g96" };
 293
 294 //! Names here work for setVelocity module
 295 const char* const setVelocitySupported[] = {
 296 #if GMX_USE_TNG
 297     "spc2-traj.tng",
 298 #endif
 299     "spc2-traj.gro",
 300     "spc2-traj.trr",
 301 };
 302
 303 //! Names here don't work for setVelocity module
 304 const char* const setVelocityUnSupported[] = { "spc2-traj.xtc", "spc2-traj.pdb", "spc2-traj.g96" };
 305
 306 //! Names here work for setForce module
 307 const char* const setForceSupported[] = {
 308 #if GMX_USE_TNG
 309     "spc2-traj.tng",
 310 #endif
 311     "spc2-traj.trr",
 312 };
 313
 314 //! Names here don't work for setForce module
 315 const char* const setForceUnSupported[] = { "spc2-traj.xtc", "spc2-traj.pdb", "spc2-traj.gro",
 316                                             "spc2-traj.g96" };
 317
 318 //! Names here work for setPrecision module
 319 const char* const setPrecisionSupported[] = {
 320 #if GMX_USE_TNG
 321     "spc2-traj.tng",
 322 #endif
 323     "spc2-traj.xtc",
 324 };
 325
 326 //! Names here don't work for setPrecision module
 327 const char* const setPrecisionUnSupported[] = { "spc2-traj.trr", "spc2-traj.pdb", "spc2-traj.gro",
 328                                                 "spc2-traj.g96" };
 329
 330
 331 } // namespace test
 332
 333 } // namespace gmx
 334
 335 #endif