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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/correlationfunctions/expfit.h"
54 #include "gromacs/fft/fft.h"
55 #include "gromacs/utility/gmxassert.h"
56 #include "gromacs/utility/smalloc.h"
58 #include "testutils/refdata.h"
59 #include "testutils/testasserts.h"
60 #include "testutils/testfilemanager.h"
62 #include "correlationdataset.h"
69 //! Definition of pointer to class containing test data.
70 typedef std::unique_ptr<CorrelationDataSet> CorrelationDataSetPointer;
72 class AutocorrTest : public ::testing::Test
77 static CorrelationDataSetPointer data_;
78 // Need raw pointer for passing this to C routines
79 static t_pargs * tempArgs_;
81 test::TestReferenceData refData_;
82 test::TestReferenceChecker checker_;
84 // Use erefdataCreateMissing for creating new files
86 : checker_(refData_.rootChecker())
89 checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-6));
91 checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-3));
95 // Static initiation, only run once every test.
96 static void SetUpTestCase()
99 std::string fileName = "testCOS3.xvg";
100 data_ = std::make_unique<CorrelationDataSet>(fileName);
101 nrFrames_ = data_->getNrLines();
102 tempArgs_ = add_acf_pargs(&n, nullptr);
105 static void TearDownTestCase()
112 void test(unsigned long mode, bool bNormalize)
114 bool bAverage = true;
115 bool bVerbose = false;
117 int dim = getDim(mode);
118 std::vector<real> result;
120 for (int i = 0; i < nrFrames_; i++)
122 for (int m = 0; m < dim; m++)
124 result.push_back(data_->getValue(m, i));
127 real *ptr = result.data();
128 low_do_autocorr(nullptr, nullptr, nullptr, nrFrames_, 1,
129 get_acfnout(), &ptr, data_->getDt(), mode,
130 nrRestart, bAverage, bNormalize,
131 bVerbose, data_->getStartTime(), data_->getEndTime(),
134 double testResult = 0;
135 for (int i = 0; i < get_acfnout(); i++)
137 testResult += result[i];
139 checker_.checkSequenceArray(get_acfnout(), ptr,
140 "AutocorrelationFunction");
141 checker_.checkReal(testResult, "Integral");
144 int getDim(unsigned long type)
169 GMX_RELEASE_ASSERT(false, "Invalid auto correlation option");
177 int AutocorrTest::nrFrames_;
178 CorrelationDataSetPointer AutocorrTest::data_;
179 t_pargs * AutocorrTest::tempArgs_;
181 TEST_F (AutocorrTest, EacNormal)
183 test(eacNormal, true);
186 TEST_F (AutocorrTest, EacNoNormalize)
188 test(eacNormal, false);
191 TEST_F (AutocorrTest, EacCos)
196 TEST_F (AutocorrTest, EacVector)
198 test(eacVector, true);
201 TEST_F (AutocorrTest, EacRcross)
203 test(eacRcross, true);
206 TEST_F (AutocorrTest, EacP0)
211 TEST_F (AutocorrTest, EacP1)
216 TEST_F (AutocorrTest, EacP2)
221 TEST_F (AutocorrTest, EacP3)
226 TEST_F (AutocorrTest, EacP4)