src/gromacs/analysisdata/tests/histogram.cpp

   1 /*
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  35 /*! \internal \file
  36  * \brief
  37  * Tests for functionality of analysis data histogram modules.
  38  *
  39  * These tests check that classes in histogram.h compute histograms correctly
  40  * with simple input data.  Also different ways of initializing the histograms
  41  * are tested.
  42  * Checking is done using gmx::test::AnalysisDataTestFixture and reference
  43  * data.  Also the input data is written to the reference data to catch
  44  * out-of-date reference.
  45  *
  46  * \author Teemu Murtola <teemu.murtola@gmail.com>
  47  * \ingroup module_analysisdata
  48  */
  49 #include <gtest/gtest.h>
  50
  51 #include "gromacs/analysisdata/analysisdata.h"
  52 #include "gromacs/analysisdata/modules/histogram.h"
  53
  54 #include "testutils/datatest.h"
  55 #include "testutils/testasserts.h"
  56
  57 using gmx::test::AnalysisDataTestInput;
  58
  59 namespace
  60 {
  61
  62 /********************************************************************
  63  * Tests for gmx::AnalysisHistogramSettings.
  64  *
  65  * These tests check that gmx::AnalysisHistogramSettings objects can be
  66  * initialized from various types of values, and that the bin positions are
  67  * computed correctly based on the input values.
  68  */
  69
  70 TEST(AnalysisHistogramSettingsTest, InitializesFromBins)
  71 {
  72     gmx::AnalysisHistogramSettings settings(
  73             gmx::histogramFromBins(1.0, 5, 0.5));
  74     EXPECT_FLOAT_EQ(1.0, settings.firstEdge());
  75     EXPECT_EQ(5, settings.binCount());
  76     EXPECT_FLOAT_EQ(0.5, settings.binWidth());
  77     EXPECT_FLOAT_EQ(3.5, settings.lastEdge());
  78 }
  79
  80
  81 TEST(AnalysisHistogramSettingsTest, InitializesFromBinsWithIntegerBins)
  82 {
  83     gmx::AnalysisHistogramSettings settings(
  84             gmx::histogramFromBins(1.0, 5, 0.5).integerBins());
  85     EXPECT_FLOAT_EQ(0.75, settings.firstEdge());
  86     EXPECT_EQ(5, settings.binCount());
  87     EXPECT_FLOAT_EQ(0.5, settings.binWidth());
  88     EXPECT_FLOAT_EQ(3.25, settings.lastEdge());
  89 }
  90
  91
  92 TEST(AnalysisHistogramSettingsTest, InitializesFromRangeWithBinCount)
  93 {
  94     gmx::AnalysisHistogramSettings settings(
  95             gmx::histogramFromRange(1.0, 4.0).binCount(6));
  96     EXPECT_FLOAT_EQ(1.0, settings.firstEdge());
  97     EXPECT_FLOAT_EQ(4.0, settings.lastEdge());
  98     EXPECT_EQ(6, settings.binCount());
  99     EXPECT_FLOAT_EQ(0.5, settings.binWidth());
 100 }
 101
 102
 103 TEST(AnalysisHistogramSettingsTest, InitializesFromRangeWithBinWidth)
 104 {
 105     gmx::AnalysisHistogramSettings settings(
 106             gmx::histogramFromRange(1.0, 4.0).binWidth(0.5));
 107     EXPECT_FLOAT_EQ(1.0, settings.firstEdge());
 108     EXPECT_FLOAT_EQ(4.0, settings.lastEdge());
 109     EXPECT_FLOAT_EQ(0.5, settings.binWidth());
 110     EXPECT_EQ(6, settings.binCount());
 111 }
 112
 113
 114 TEST(AnalysisHistogramSettingsTest, InitializesFromRangeWithBinCountAndIntegerBins)
 115 {
 116     gmx::AnalysisHistogramSettings settings(
 117             gmx::histogramFromRange(1.0, 4.0).binCount(7).integerBins());
 118     EXPECT_FLOAT_EQ(0.75, settings.firstEdge());
 119     EXPECT_FLOAT_EQ(4.25, settings.lastEdge());
 120     EXPECT_EQ(7, settings.binCount());
 121     EXPECT_FLOAT_EQ(0.5, settings.binWidth());
 122 }
 123
 124
 125 TEST(AnalysisHistogramSettingsTest, InitializesFromRangeWithBinWidthAndIntegerBins)
 126 {
 127     gmx::AnalysisHistogramSettings settings(
 128             gmx::histogramFromRange(1.0, 4.0).binWidth(0.5).integerBins());
 129     EXPECT_FLOAT_EQ(0.75, settings.firstEdge());
 130     EXPECT_FLOAT_EQ(4.25, settings.lastEdge());
 131     EXPECT_FLOAT_EQ(0.5, settings.binWidth());
 132     EXPECT_EQ(7, settings.binCount());
 133 }
 134
 135
 136 TEST(AnalysisHistogramSettingsTest, InitializesFromRangeWithRoundedRange)
 137 {
 138     gmx::AnalysisHistogramSettings settings(
 139             gmx::histogramFromRange(1.2, 3.8).binWidth(0.5).roundRange());
 140     EXPECT_FLOAT_EQ(1.0, settings.firstEdge());
 141     EXPECT_FLOAT_EQ(4.0, settings.lastEdge());
 142     EXPECT_FLOAT_EQ(0.5, settings.binWidth());
 143     EXPECT_EQ(6, settings.binCount());
 144 }
 145
 146
 147 /********************************************************************
 148  * Tests for gmx::AnalysisDataSimpleHistogramModule.
 149  */
 150
 151 //! Test fixture for gmx::AnalysisDataSimpleHistogramModule.
 152 typedef gmx::test::AnalysisDataTestFixture SimpleHistogramModuleTest;
 153
 154 // Input data for gmx::AnalysisDataSimpleHistogramModule tests.
 155 class SimpleInputData
 156 {
 157     public:
 158         static const AnalysisDataTestInput &get()
 159         {
 160             static SimpleInputData singleton;
 161             return singleton.data_;
 162         }
 163
 164         SimpleInputData() : data_(1, true)
 165         {
 166             using gmx::test::AnalysisDataTestInputFrame;
 167             data_.setColumnCount(0, 1);
 168             AnalysisDataTestInputFrame &frame1 = data_.addFrame(1.0);
 169             frame1.addPointSetWithValues(0, 0, 0.7);
 170             frame1.addPointSetWithValues(0, 0, 1.1);
 171             frame1.addPointSetWithValues(0, 0, 2.3);
 172             frame1.addPointSetWithValues(0, 0, 2.9);
 173             AnalysisDataTestInputFrame &frame2 = data_.addFrame(2.0);
 174             frame2.addPointSetWithValues(0, 0, 1.3);
 175             frame2.addPointSetWithValues(0, 0, 2.2);
 176             AnalysisDataTestInputFrame &frame3 = data_.addFrame(3.0);
 177             frame3.addPointSetWithValues(0, 0, 3.3);
 178             frame3.addPointSetWithValues(0, 0, 1.2);
 179             frame3.addPointSetWithValues(0, 0, 1.3);
 180         }
 181
 182     private:
 183         AnalysisDataTestInput  data_;
 184 };
 185
 186 TEST_F(SimpleHistogramModuleTest, ComputesCorrectly)
 187 {
 188     const AnalysisDataTestInput &input = SimpleInputData::get();
 189     gmx::AnalysisData            data;
 190     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
 191
 192     gmx::AnalysisDataSimpleHistogramModulePointer module(
 193             new gmx::AnalysisDataSimpleHistogramModule(
 194                     gmx::histogramFromRange(1.0, 3.0).binCount(4)));
 195     data.addModule(module);
 196
 197     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
 198     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
 199     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("Histogram", module.get()));
 200     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage",
 201                                                   &module->averager()));
 202     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
 203     ASSERT_NO_THROW_GMX(module->averager().done());
 204 }
 205
 206
 207 TEST_F(SimpleHistogramModuleTest, ComputesCorrectlyWithAll)
 208 {
 209     const AnalysisDataTestInput &input = SimpleInputData::get();
 210     gmx::AnalysisData            data;
 211     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
 212
 213     gmx::AnalysisDataSimpleHistogramModulePointer module(
 214             new gmx::AnalysisDataSimpleHistogramModule(
 215                     gmx::histogramFromRange(1.0, 3.0).binCount(4).includeAll()));
 216     data.addModule(module);
 217
 218     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
 219     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
 220     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("Histogram", module.get()));
 221     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage",
 222                                                   &module->averager()));
 223     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
 224     ASSERT_NO_THROW_GMX(module->averager().done());
 225 }
 226
 227
 228 /********************************************************************
 229  * Tests for gmx::AnalysisDataWeightedHistogramModule.
 230  */
 231
 232 //! Test fixture for gmx::AnalysisDataWeightedHistogramModule.
 233 typedef gmx::test::AnalysisDataTestFixture WeightedHistogramModuleTest;
 234
 235 // Input data for both weighted histogram and bin average module tests.
 236 class WeightedInputData
 237 {
 238     public:
 239         static const AnalysisDataTestInput &get()
 240         {
 241             static WeightedInputData singleton;
 242             return singleton.data_;
 243         }
 244
 245         WeightedInputData() : data_(1, true)
 246         {
 247             using gmx::test::AnalysisDataTestInputFrame;
 248             data_.setColumnCount(0, 2);
 249             AnalysisDataTestInputFrame &frame1 = data_.addFrame(1.0);
 250             frame1.addPointSetWithValues(0, 0, 0.7, 0.5);
 251             frame1.addPointSetWithValues(0, 0, 1.1, 1.0);
 252             frame1.addPointSetWithValues(0, 0, 2.3, 1.0);
 253             frame1.addPointSetWithValues(0, 0, 2.9, 2.0);
 254             AnalysisDataTestInputFrame &frame2 = data_.addFrame(2.0);
 255             frame2.addPointSetWithValues(0, 0, 1.3, 1.0);
 256             frame2.addPointSetWithValues(0, 0, 2.2, 3.0);
 257             AnalysisDataTestInputFrame &frame3 = data_.addFrame(3.0);
 258             frame3.addPointSetWithValues(0, 0, 3.3, 0.5);
 259             frame3.addPointSetWithValues(0, 0, 1.2, 2.0);
 260             frame3.addPointSetWithValues(0, 0, 1.3, 1.0);
 261         }
 262
 263     private:
 264         AnalysisDataTestInput  data_;
 265 };
 266
 267 TEST_F(WeightedHistogramModuleTest, ComputesCorrectly)
 268 {
 269     const AnalysisDataTestInput &input = WeightedInputData::get();
 270     gmx::AnalysisData            data;
 271     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
 272
 273     gmx::AnalysisDataWeightedHistogramModulePointer module(
 274             new gmx::AnalysisDataWeightedHistogramModule(
 275                     gmx::histogramFromRange(1.0, 3.0).binCount(4)));
 276     data.addModule(module);
 277
 278     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
 279     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
 280     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("Histogram", module.get()));
 281     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage",
 282                                                   &module->averager()));
 283     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
 284     ASSERT_NO_THROW_GMX(module->averager().done());
 285 }
 286
 287
 288 TEST_F(WeightedHistogramModuleTest, ComputesCorrectlyWithAll)
 289 {
 290     const AnalysisDataTestInput &input = WeightedInputData::get();
 291     gmx::AnalysisData            data;
 292     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
 293
 294     gmx::AnalysisDataWeightedHistogramModulePointer module(
 295             new gmx::AnalysisDataWeightedHistogramModule(
 296                     gmx::histogramFromRange(1.0, 3.0).binCount(4).includeAll()));
 297     data.addModule(module);
 298
 299     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
 300     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
 301     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("Histogram", module.get()));
 302     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage",
 303                                                   &module->averager()));
 304     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
 305     ASSERT_NO_THROW_GMX(module->averager().done());
 306 }
 307
 308
 309 /********************************************************************
 310  * Tests for gmx::AnalysisDataBinAverageModule.
 311  */
 312
 313 //! Test fixture for gmx::AnalysisDataBinAverageModule.
 314 typedef gmx::test::AnalysisDataTestFixture BinAverageModuleTest;
 315
 316 TEST_F(BinAverageModuleTest, ComputesCorrectly)
 317 {
 318     const AnalysisDataTestInput &input = WeightedInputData::get();
 319     gmx::AnalysisData            data;
 320     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
 321
 322     gmx::AnalysisDataBinAverageModulePointer module(
 323             new gmx::AnalysisDataBinAverageModule(
 324                     gmx::histogramFromRange(1.0, 3.0).binCount(4)));
 325     data.addModule(module);
 326
 327     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
 328     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
 329     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage", module.get()));
 330     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
 331 }
 332
 333
 334 TEST_F(BinAverageModuleTest, ComputesCorrectlyWithAll)
 335 {
 336     const AnalysisDataTestInput &input = WeightedInputData::get();
 337     gmx::AnalysisData            data;
 338     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
 339
 340     gmx::AnalysisDataBinAverageModulePointer module(
 341             new gmx::AnalysisDataBinAverageModule(
 342                     gmx::histogramFromRange(1.0, 3.0).binCount(4).includeAll()));
 343     data.addModule(module);
 344
 345     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
 346     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
 347     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage", module.get()));
 348     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
 349 }
 350
 351
 352 /********************************************************************
 353  * Tests for gmx::AbstractAverageHistogram.
 354  *
 355  * This class derives from gmx::AbstractAnalysisArrayData, and is tested using
 356  * corresponding facilities in gmx::test::AnalysisDataTestFixture.
 357  */
 358
 359 //! Test fixture for gmx::AbstractAverageHistogram.
 360 typedef gmx::test::AnalysisDataTestFixture AbstractAverageHistogramTest;
 361
 362 // Input data for gmx::AbstractAverageHistogram tests.
 363 class AverageInputData
 364 {
 365     public:
 366         static const AnalysisDataTestInput &get()
 367         {
 368             static AverageInputData singleton;
 369             return singleton.data_;
 370         }
 371
 372         AverageInputData() : data_(1, false)
 373         {
 374             data_.setColumnCount(0, 2);
 375             data_.addFrameWithValues(1.0,  2.0, 1.0);
 376             data_.addFrameWithValues(1.5,  1.0, 1.0);
 377             data_.addFrameWithValues(2.0,  3.0, 2.0);
 378             data_.addFrameWithValues(2.5,  4.0, 2.0);
 379             data_.addFrameWithValues(3.0,  2.0, 1.0);
 380             data_.addFrameWithValues(3.5,  0.0, 3.0);
 381             data_.addFrameWithValues(4.0,  1.0, 3.0);
 382         }
 383
 384     private:
 385         AnalysisDataTestInput  data_;
 386 };
 387
 388 /*! \internal \brief
 389  * Mock object for testing gmx::AbstractAverageHistogram.
 390  *
 391  * Exposes necessary methods from gmx::AbstractAverageHistogram to use with
 392  * gmx::test::AnalysisDataTestFixture::setupArrayData().
 393  */
 394 class MockAverageHistogram : public gmx::AbstractAverageHistogram
 395 {
 396     public:
 397         MockAverageHistogram() {}
 398         //! Creates a histogram module with defined bin parameters.
 399         explicit MockAverageHistogram(const gmx::AnalysisHistogramSettings &settings)
 400             : AbstractAverageHistogram(settings)
 401         {
 402         }
 403
 404         using AbstractAverageHistogram::init;
 405         using AbstractAverageHistogram::setColumnCount;
 406         using AbstractAverageHistogram::setRowCount;
 407         using AbstractAverageHistogram::allocateValues;
 408         using AbstractAverageHistogram::setValue;
 409 };
 410
 411
 412 TEST_F(AbstractAverageHistogramTest, ClonesCorrectly)
 413 {
 414     const AnalysisDataTestInput &input = AverageInputData::get();
 415     MockAverageHistogram         data(
 416             gmx::histogramFromBins(1.0, input.frameCount(), 0.5).integerBins());
 417     setupArrayData(input, &data);
 418
 419     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
 420     gmx::AverageHistogramPointer copy(data.clone());
 421     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, copy.get()));
 422     ASSERT_NO_THROW_GMX(copy->done());
 423     ASSERT_NO_THROW_GMX(data.done());
 424     gmx::AverageHistogramPointer copy2(data.clone());
 425     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, copy2.get()));
 426     ASSERT_NO_THROW_GMX(copy2->done());
 427 }
 428
 429
 430 TEST_F(AbstractAverageHistogramTest, ResamplesAtDoubleBinWidth)
 431 {
 432     const AnalysisDataTestInput &input = AverageInputData::get();
 433     MockAverageHistogram         data(
 434             gmx::histogramFromBins(1.0, input.frameCount(), 0.5).integerBins());
 435     setupArrayData(input, &data);
 436
 437     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
 438     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
 439     gmx::AverageHistogramPointer resampled(data.resampleDoubleBinWidth(false));
 440     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("ResampledHistogram", resampled.get()));
 441     ASSERT_NO_THROW_GMX(data.done());
 442     ASSERT_NO_THROW_GMX(resampled->done());
 443 }
 444
 445
 446 TEST_F(AbstractAverageHistogramTest, ResamplesAtDoubleBinWidthWithIntegerBins)
 447 {
 448     const AnalysisDataTestInput &input = AverageInputData::get();
 449     MockAverageHistogram         data(
 450             gmx::histogramFromBins(1.0, input.frameCount(), 0.5).integerBins());
 451     setupArrayData(input, &data);
 452
 453     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
 454     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
 455     gmx::AverageHistogramPointer resampled(data.resampleDoubleBinWidth(true));
 456     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("ResampledHistogram", resampled.get()));
 457     ASSERT_NO_THROW_GMX(data.done());
 458     ASSERT_NO_THROW_GMX(resampled->done());
 459 }
 460
 461 } // namespace