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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
76 static CorrelationDataSetPointer data_;
77 // Need raw pointer for passing this to C routines
78 static t_pargs* tempArgs_;
80 test::TestReferenceData refData_;
81 test::TestReferenceChecker checker_;
83 // Use erefdataCreateMissing for creating new files
84 AutocorrTest() : checker_(refData_.rootChecker())
87 checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-6));
89 checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-3));
93 // Static initiation, only run once every test.
94 static void SetUpTestCase()
97 std::string fileName = "testCOS3.xvg";
98 data_ = std::make_unique<CorrelationDataSet>(fileName);
99 nrFrames_ = data_->getNrLines();
100 tempArgs_ = add_acf_pargs(&n, nullptr);
103 static void TearDownTestCase()
110 void test(unsigned long mode, bool bNormalize)
112 bool bAverage = true;
113 bool bVerbose = false;
115 int dim = getDim(mode);
116 std::vector<real> result;
118 for (int i = 0; i < nrFrames_; i++)
120 for (int m = 0; m < dim; m++)
122 result.push_back(data_->getValue(m, i));
125 real* ptr = result.data();
126 low_do_autocorr(nullptr, nullptr, nullptr, nrFrames_, 1, get_acfnout(), &ptr,
127 data_->getDt(), mode, nrRestart, bAverage, bNormalize, bVerbose,
128 data_->getStartTime(), data_->getEndTime(), effnNONE);
130 double testResult = 0;
131 for (int i = 0; i < get_acfnout(); i++)
133 testResult += result[i];
135 checker_.checkSequenceArray(get_acfnout(), ptr, "AutocorrelationFunction");
136 checker_.checkReal(testResult, "Integral");
139 int getDim(unsigned long type)
143 case eacNormal: return 1;
144 case eacVector: return 3;
145 case eacCos: return 1;
146 case eacRcross: return 3;
147 case eacP0: return 3;
148 case eacP1: return 3;
149 case eacP2: return 3;
150 case eacP3: return 3;
151 case eacP4: return 3;
152 case eacIden: return 1;
153 default: GMX_RELEASE_ASSERT(false, "Invalid auto correlation option"); return -1;
158 int AutocorrTest::nrFrames_;
159 CorrelationDataSetPointer AutocorrTest::data_;
160 t_pargs* AutocorrTest::tempArgs_;
162 TEST_F(AutocorrTest, EacNormal)
164 test(eacNormal, true);
167 TEST_F(AutocorrTest, EacNoNormalize)
169 test(eacNormal, false);
172 TEST_F(AutocorrTest, EacCos)
177 TEST_F(AutocorrTest, EacVector)
179 test(eacVector, true);
182 TEST_F(AutocorrTest, EacRcross)
184 test(eacRcross, true);
187 TEST_F(AutocorrTest, EacP0)
192 TEST_F(AutocorrTest, EacP1)
197 TEST_F(AutocorrTest, EacP2)
202 TEST_F(AutocorrTest, EacP3)
207 TEST_F(AutocorrTest, EacP4)