Enable static anon namespace workaround on pathscale
[alexxy/gromacs.git] / src / gromacs / analysisdata / tests / histogram.cpp
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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44  * out-of-date reference.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 "gromacs/analysisdata/tests/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 #ifndef STATIC_ANON_NAMESPACE_BUG
161             static SimpleInputData singleton;
162             return singleton.data_;
163 #else
164             static SimpleInputData singleton_histogram;
165             return singleton_histogram.data_;
166 #endif
167         }
168
169         SimpleInputData() : data_(1, true)
170         {
171             using gmx::test::AnalysisDataTestInputFrame;
172             data_.setColumnCount(0, 1);
173             AnalysisDataTestInputFrame &frame1 = data_.addFrame(1.0);
174             frame1.addPointSetWithValues(0, 0, 0.7);
175             frame1.addPointSetWithValues(0, 0, 1.1);
176             frame1.addPointSetWithValues(0, 0, 2.3);
177             frame1.addPointSetWithValues(0, 0, 2.9);
178             AnalysisDataTestInputFrame &frame2 = data_.addFrame(2.0);
179             frame2.addPointSetWithValues(0, 0, 1.3);
180             frame2.addPointSetWithValues(0, 0, 2.2);
181             AnalysisDataTestInputFrame &frame3 = data_.addFrame(3.0);
182             frame3.addPointSetWithValues(0, 0, 3.3);
183             frame3.addPointSetWithValues(0, 0, 1.2);
184             frame3.addPointSetWithValues(0, 0, 1.3);
185         }
186
187     private:
188         AnalysisDataTestInput  data_;
189 };
190
191 TEST_F(SimpleHistogramModuleTest, ComputesCorrectly)
192 {
193     const AnalysisDataTestInput &input = SimpleInputData::get();
194     gmx::AnalysisData            data;
195     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
196
197     gmx::AnalysisDataSimpleHistogramModulePointer module(
198             new gmx::AnalysisDataSimpleHistogramModule(
199                     gmx::histogramFromRange(1.0, 3.0).binCount(4)));
200     data.addModule(module);
201
202     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
203     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
204     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("Histogram", module.get()));
205     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage",
206                                                   &module->averager()));
207     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
208     ASSERT_NO_THROW_GMX(module->averager().done());
209 }
210
211
212 TEST_F(SimpleHistogramModuleTest, ComputesCorrectlyWithAll)
213 {
214     const AnalysisDataTestInput &input = SimpleInputData::get();
215     gmx::AnalysisData            data;
216     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
217
218     gmx::AnalysisDataSimpleHistogramModulePointer module(
219             new gmx::AnalysisDataSimpleHistogramModule(
220                     gmx::histogramFromRange(1.0, 3.0).binCount(4).includeAll()));
221     data.addModule(module);
222
223     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
224     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
225     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("Histogram", module.get()));
226     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage",
227                                                   &module->averager()));
228     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
229     ASSERT_NO_THROW_GMX(module->averager().done());
230 }
231
232
233 /********************************************************************
234  * Tests for gmx::AnalysisDataWeightedHistogramModule.
235  */
236
237 //! Test fixture for gmx::AnalysisDataWeightedHistogramModule.
238 typedef gmx::test::AnalysisDataTestFixture WeightedHistogramModuleTest;
239
240 // Input data for both weighted histogram and bin average module tests.
241 class WeightedSimpleInputData
242 {
243     public:
244         static const AnalysisDataTestInput &get()
245         {
246 #ifndef STATIC_ANON_NAMESPACE_BUG
247             static WeightedSimpleInputData singleton;
248             return singleton.data_;
249 #else
250             static WeightedSimpleInputData singleton_histogram;
251             return singleton_histogram.data_;
252 #endif
253         }
254
255         WeightedSimpleInputData() : data_(1, true)
256         {
257             using gmx::test::AnalysisDataTestInputFrame;
258             data_.setColumnCount(0, 2);
259             AnalysisDataTestInputFrame &frame1 = data_.addFrame(1.0);
260             frame1.addPointSetWithValues(0, 0, 0.7, 0.5);
261             frame1.addPointSetWithValues(0, 0, 1.1, 1.0);
262             frame1.addPointSetWithValues(0, 0, 2.3, 1.0);
263             frame1.addPointSetWithValues(0, 0, 2.9, 2.0);
264             AnalysisDataTestInputFrame &frame2 = data_.addFrame(2.0);
265             frame2.addPointSetWithValues(0, 0, 1.3, 1.0);
266             frame2.addPointSetWithValues(0, 0, 2.2, 3.0);
267             AnalysisDataTestInputFrame &frame3 = data_.addFrame(3.0);
268             frame3.addPointSetWithValues(0, 0, 3.3, 0.5);
269             frame3.addPointSetWithValues(0, 0, 1.2, 2.0);
270             frame3.addPointSetWithValues(0, 0, 1.3, 1.0);
271         }
272
273     private:
274         AnalysisDataTestInput  data_;
275 };
276
277 // Input data for both weighted histogram and bin average module tests.
278 class WeightedDataSetInputData
279 {
280     public:
281         static const AnalysisDataTestInput &get()
282         {
283 #ifndef STATIC_ANON_NAMESPACE_BUG
284             static WeightedDataSetInputData singleton;
285             return singleton.data_;
286 #else
287             static WeightedDataSetInputData singleton_histogram;
288             return singleton_histogram.data_;
289 #endif
290         }
291
292         WeightedDataSetInputData() : data_(2, true)
293         {
294             using gmx::test::AnalysisDataTestInputFrame;
295             data_.setColumnCount(0, 2);
296             data_.setColumnCount(1, 2);
297             AnalysisDataTestInputFrame &frame1 = data_.addFrame(1.0);
298             frame1.addPointSetWithValues(0, 0, 0.7, 0.5);
299             frame1.addPointSetWithValues(0, 0, 1.1, 1.0);
300             frame1.addPointSetWithValues(1, 0, 2.3, 1.0);
301             frame1.addPointSetWithValues(1, 0, 2.9, 2.0);
302             AnalysisDataTestInputFrame &frame2 = data_.addFrame(2.0);
303             frame2.addPointSetWithValues(0, 0, 1.3, 1.0);
304             frame2.addPointSetWithValues(1, 0, 2.2, 3.0);
305             AnalysisDataTestInputFrame &frame3 = data_.addFrame(3.0);
306             frame3.addPointSetWithValues(0, 0, 3.3, 0.5);
307             frame3.addPointSetWithValues(0, 0, 1.2, 2.0);
308             frame3.addPointSetWithValues(1, 0, 1.3, 1.0);
309         }
310
311     private:
312         AnalysisDataTestInput  data_;
313 };
314
315 TEST_F(WeightedHistogramModuleTest, ComputesCorrectly)
316 {
317     const AnalysisDataTestInput &input = WeightedSimpleInputData::get();
318     gmx::AnalysisData            data;
319     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
320
321     gmx::AnalysisDataWeightedHistogramModulePointer module(
322             new gmx::AnalysisDataWeightedHistogramModule(
323                     gmx::histogramFromRange(1.0, 3.0).binCount(4)));
324     data.addModule(module);
325
326     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
327     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
328     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("Histogram", module.get()));
329     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage",
330                                                   &module->averager()));
331     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
332     ASSERT_NO_THROW_GMX(module->averager().done());
333 }
334
335
336 TEST_F(WeightedHistogramModuleTest, ComputesCorrectlyWithAll)
337 {
338     const AnalysisDataTestInput &input = WeightedSimpleInputData::get();
339     gmx::AnalysisData            data;
340     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
341
342     gmx::AnalysisDataWeightedHistogramModulePointer module(
343             new gmx::AnalysisDataWeightedHistogramModule(
344                     gmx::histogramFromRange(1.0, 3.0).binCount(4).includeAll()));
345     data.addModule(module);
346
347     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
348     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
349     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("Histogram", module.get()));
350     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage",
351                                                   &module->averager()));
352     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
353     ASSERT_NO_THROW_GMX(module->averager().done());
354 }
355
356
357 TEST_F(WeightedHistogramModuleTest, HandlesMultipleDataSets)
358 {
359     const AnalysisDataTestInput &input = WeightedDataSetInputData::get();
360     gmx::AnalysisData            data;
361     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
362
363     gmx::AnalysisDataWeightedHistogramModulePointer module(
364             new gmx::AnalysisDataWeightedHistogramModule(
365                     gmx::histogramFromRange(1.0, 3.0).binCount(4)));
366     data.addModule(module);
367
368     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
369     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
370     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("Histogram", module.get()));
371     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage",
372                                                   &module->averager()));
373     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
374     ASSERT_NO_THROW_GMX(module->averager().done());
375 }
376
377
378 /********************************************************************
379  * Tests for gmx::AnalysisDataBinAverageModule.
380  */
381
382 //! Test fixture for gmx::AnalysisDataBinAverageModule.
383 typedef gmx::test::AnalysisDataTestFixture BinAverageModuleTest;
384
385 TEST_F(BinAverageModuleTest, ComputesCorrectly)
386 {
387     const AnalysisDataTestInput &input = WeightedSimpleInputData::get();
388     gmx::AnalysisData            data;
389     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
390
391     gmx::AnalysisDataBinAverageModulePointer module(
392             new gmx::AnalysisDataBinAverageModule(
393                     gmx::histogramFromRange(1.0, 3.0).binCount(4)));
394     data.addModule(module);
395
396     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
397     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
398     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage", module.get()));
399     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
400 }
401
402
403 TEST_F(BinAverageModuleTest, ComputesCorrectlyWithAll)
404 {
405     const AnalysisDataTestInput &input = WeightedSimpleInputData::get();
406     gmx::AnalysisData            data;
407     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
408
409     gmx::AnalysisDataBinAverageModulePointer module(
410             new gmx::AnalysisDataBinAverageModule(
411                     gmx::histogramFromRange(1.0, 3.0).binCount(4).includeAll()));
412     data.addModule(module);
413
414     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
415     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
416     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage", module.get()));
417     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
418 }
419
420
421 TEST_F(BinAverageModuleTest, HandlesMultipleDataSets)
422 {
423     const AnalysisDataTestInput &input = WeightedDataSetInputData::get();
424     gmx::AnalysisData            data;
425     ASSERT_NO_THROW_GMX(setupDataObject(input, &data));
426
427     gmx::AnalysisDataBinAverageModulePointer module(
428             new gmx::AnalysisDataBinAverageModule(
429                     gmx::histogramFromRange(1.0, 3.0).binCount(4)));
430     data.addModule(module);
431
432     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
433     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
434     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("HistogramAverage", module.get()));
435     ASSERT_NO_THROW_GMX(presentAllData(input, &data));
436 }
437
438
439 /********************************************************************
440  * Tests for gmx::AbstractAverageHistogram.
441  *
442  * This class derives from gmx::AbstractAnalysisArrayData, and is tested using
443  * corresponding facilities in gmx::test::AnalysisDataTestFixture.
444  */
445
446 //! Test fixture for gmx::AbstractAverageHistogram.
447 typedef gmx::test::AnalysisDataTestFixture AbstractAverageHistogramTest;
448
449 // Input data for gmx::AbstractAverageHistogram tests.
450 class AverageInputData
451 {
452     public:
453         static const AnalysisDataTestInput &get()
454         {
455 #ifndef STATIC_ANON_NAMESPACE_BUG
456             static AverageInputData singleton;
457             return singleton.data_;
458 #else
459             static AverageInputData singleton_histogram;
460             return singleton_histogram.data_;
461 #endif
462         }
463
464         AverageInputData() : data_(1, false)
465         {
466             data_.setColumnCount(0, 1);
467             data_.addFrameWithValueAndError(1.0,  2.0, 1.0);
468             data_.addFrameWithValueAndError(1.5,  1.0, 1.0);
469             data_.addFrameWithValueAndError(2.0,  3.0, 2.0);
470             data_.addFrameWithValueAndError(2.5,  4.0, 2.0);
471             data_.addFrameWithValueAndError(3.0,  2.0, 1.0);
472             data_.addFrameWithValueAndError(3.5,  0.0, 3.0);
473             data_.addFrameWithValueAndError(4.0,  1.0, 3.0);
474         }
475
476     private:
477         AnalysisDataTestInput  data_;
478 };
479
480 /*! \brief
481  * Mock object for testing gmx::AbstractAverageHistogram.
482  *
483  * Exposes necessary methods from gmx::AbstractAverageHistogram to use with
484  * gmx::test::AnalysisDataTestFixture::setupArrayData().
485  *
486  * \ingroup module_analysisdata
487  */
488 class MockAverageHistogram : public gmx::AbstractAverageHistogram
489 {
490     public:
491         //! Creates a histogram module with defined bin parameters.
492         explicit MockAverageHistogram(const gmx::AnalysisHistogramSettings &settings)
493             : AbstractAverageHistogram(settings)
494         {
495         }
496
497         using AbstractAverageHistogram::init;
498         using AbstractAverageHistogram::setColumnCount;
499         using AbstractAverageHistogram::setRowCount;
500         using AbstractAverageHistogram::allocateValues;
501         using AbstractAverageHistogram::value;
502 };
503
504
505 TEST_F(AbstractAverageHistogramTest, ClonesCorrectly)
506 {
507     const AnalysisDataTestInput &input = AverageInputData::get();
508     MockAverageHistogram         data(
509             gmx::histogramFromBins(1.0, input.frameCount(), 0.5).integerBins());
510     setupArrayData(input, &data);
511
512     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
513     gmx::AverageHistogramPointer copy(data.clone());
514     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, copy.get()));
515     ASSERT_NO_THROW_GMX(copy->done());
516     ASSERT_NO_THROW_GMX(data.done());
517     gmx::AverageHistogramPointer copy2(data.clone());
518     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, copy2.get()));
519     ASSERT_NO_THROW_GMX(copy2->done());
520 }
521
522
523 TEST_F(AbstractAverageHistogramTest, ResamplesAtDoubleBinWidth)
524 {
525     const AnalysisDataTestInput &input = AverageInputData::get();
526     MockAverageHistogram         data(
527             gmx::histogramFromBins(1.0, input.frameCount(), 0.5).integerBins());
528     setupArrayData(input, &data);
529
530     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
531     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
532     gmx::AverageHistogramPointer resampled(data.resampleDoubleBinWidth(false));
533     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("ResampledHistogram", resampled.get()));
534     ASSERT_NO_THROW_GMX(data.done());
535     ASSERT_NO_THROW_GMX(resampled->done());
536 }
537
538
539 TEST_F(AbstractAverageHistogramTest, ResamplesAtDoubleBinWidthWithIntegerBins)
540 {
541     const AnalysisDataTestInput &input = AverageInputData::get();
542     MockAverageHistogram         data(
543             gmx::histogramFromBins(1.0, input.frameCount(), 0.5).integerBins());
544     setupArrayData(input, &data);
545
546     ASSERT_NO_THROW_GMX(addStaticCheckerModule(input, &data));
547     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("InputData", &data));
548     gmx::AverageHistogramPointer resampled(data.resampleDoubleBinWidth(true));
549     ASSERT_NO_THROW_GMX(addReferenceCheckerModule("ResampledHistogram", resampled.get()));
550     ASSERT_NO_THROW_GMX(data.done());
551     ASSERT_NO_THROW_GMX(resampled->done());
552 }
553
554 } // namespace