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37 * Implements test of autocorrelation function routines
39 * \author Anders Gärdenäs <anders.gardenas@gmail.com>
40 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
41 * \ingroup module_correlationfunctions
45 #include "gromacs/correlationfunctions/autocorr.h"
51 #include <gtest/gtest.h>
53 #include "gromacs/compat/make_unique.h"
54 #include "gromacs/correlationfunctions/expfit.h"
55 #include "gromacs/fft/fft.h"
56 #include "gromacs/utility/gmxassert.h"
57 #include "gromacs/utility/smalloc.h"
59 #include "testutils/refdata.h"
60 #include "testutils/testasserts.h"
61 #include "testutils/testfilemanager.h"
63 #include "correlationdataset.h"
70 //! Definition of pointer to class containing test data.
71 typedef std::unique_ptr<CorrelationDataSet> CorrelationDataSetPointer;
73 class AutocorrTest : public ::testing::Test
78 static CorrelationDataSetPointer data_;
79 // Need raw pointer for passing this to C routines
80 static t_pargs * tempArgs_;
82 test::TestReferenceData refData_;
83 test::TestReferenceChecker checker_;
85 // Use erefdataCreateMissing for creating new files
87 : checker_(refData_.rootChecker())
90 checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-6));
92 checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-3));
96 // Static initiation, only run once every test.
97 static void SetUpTestCase()
100 std::string fileName = "testCOS3.xvg";
101 data_ = gmx::compat::make_unique<CorrelationDataSet>(fileName);
102 nrFrames_ = data_->getNrLines();
103 tempArgs_ = add_acf_pargs(&n, nullptr);
106 static void TearDownTestCase()
113 void test(unsigned long mode, bool bNormalize)
115 bool bAverage = true;
116 bool bVerbose = false;
118 int dim = getDim(mode);
119 std::vector<real> result;
121 for (int i = 0; i < nrFrames_; i++)
123 for (int m = 0; m < dim; m++)
125 result.push_back(data_->getValue(m, i));
128 real *ptr = result.data();
129 low_do_autocorr(nullptr, nullptr, nullptr, nrFrames_, 1,
130 get_acfnout(), &ptr, data_->getDt(), mode,
131 nrRestart, bAverage, bNormalize,
132 bVerbose, data_->getStartTime(), data_->getEndTime(),
135 double testResult = 0;
136 for (int i = 0; i < get_acfnout(); i++)
138 testResult += result[i];
140 checker_.checkSequenceArray(get_acfnout(), ptr,
141 "AutocorrelationFunction");
142 checker_.checkReal(testResult, "Integral");
145 int getDim(unsigned long type)
170 GMX_RELEASE_ASSERT(false, "Invalid auto correlation option");
178 int AutocorrTest::nrFrames_;
179 CorrelationDataSetPointer AutocorrTest::data_;
180 t_pargs * AutocorrTest::tempArgs_;
182 TEST_F (AutocorrTest, EacNormal)
184 test(eacNormal, true);
187 TEST_F (AutocorrTest, EacNoNormalize)
189 test(eacNormal, false);
192 TEST_F (AutocorrTest, EacCos)
197 TEST_F (AutocorrTest, EacVector)
199 test(eacVector, true);
202 TEST_F (AutocorrTest, EacRcross)
204 test(eacRcross, true);
207 TEST_F (AutocorrTest, EacP0)
212 TEST_F (AutocorrTest, EacP1)
217 TEST_F (AutocorrTest, EacP2)
222 TEST_F (AutocorrTest, EacP3)
227 TEST_F (AutocorrTest, EacP4)