src/gromacs/correlationfunctions/tests/autocorr.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements test of autocorrelation function routines
  38  *
  39  * \author Anders G&auml;rden&auml;s <anders.gardenas@gmail.com>
  40  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  41  * \ingroup module_correlationfunctions
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "gromacs/correlationfunctions/autocorr.h"
  46
  47 #include <cmath>
  48
  49 #include <memory>
  50
  51 #include <gtest/gtest.h>
  52
  53 #include "gromacs/correlationfunctions/expfit.h"
  54 #include "gromacs/fft/fft.h"
  55 #include "gromacs/utility/gmxassert.h"
  56 #include "gromacs/utility/smalloc.h"
  57
  58 #include "testutils/refdata.h"
  59 #include "testutils/testasserts.h"
  60 #include "testutils/testfilemanager.h"
  61
  62 #include "correlationdataset.h"
  63
  64 namespace gmx
  65 {
  66 namespace
  67 {
  68
  69 //! Definition of pointer to class containing test data.
  70 typedef std::unique_ptr<CorrelationDataSet> CorrelationDataSetPointer;
  71
  72 class AutocorrTest : public ::testing::Test
  73 {
  74     protected:
  75
  76         static int                                  nrFrames_;
  77         static CorrelationDataSetPointer            data_;
  78         // Need raw pointer for passing this to C routines
  79         static t_pargs                            * tempArgs_;
  80
  81         test::TestReferenceData                     refData_;
  82         test::TestReferenceChecker                  checker_;
  83
  84         // Use erefdataCreateMissing for creating new files
  85         AutocorrTest( )
  86             : checker_(refData_.rootChecker())
  87         {
  88 #ifdef GMX_DOUBLE
  89             checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-6));
  90 #else
  91             checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-3));
  92 #endif
  93         }
  94
  95         // Static initiation, only run once every test.
  96         static void SetUpTestCase()
  97         {
  98             int         n        = 0;
  99             std::string fileName = "testCOS3.xvg";
 100             data_                = CorrelationDataSetPointer(new CorrelationDataSet(fileName));
 101             nrFrames_            = data_->getNrLines();
 102             tempArgs_            = add_acf_pargs(&n, NULL);
 103         }
 104
 105         static void TearDownTestCase()
 106         {
 107
 108             sfree(tempArgs_);
 109             tempArgs_ = NULL;
 110             gmx_fft_cleanup();
 111         }
 112
 113         void test(unsigned long mode)
 114         {
 115             bool              bAverage      = false;
 116             bool              bNormalize    = true;
 117             bool              bVerbose      = false;
 118             int               nrRestart     = 1;
 119             int               dim           = getDim(mode);
 120             std::vector<real> result;
 121
 122             for (int i = 0; i < nrFrames_; i++)
 123             {
 124                 for (int m = 0; m < dim; m++)
 125                 {
 126                     result.push_back(data_->getValue(m, i));
 127                 }
 128             }
 129             real *ptr = result.data();
 130             low_do_autocorr(0, 0, 0,   nrFrames_, 1,
 131                             get_acfnout(), &ptr, data_->getDt(), mode,
 132                             nrRestart, bAverage, bNormalize,
 133                             bVerbose, data_->getStartTime(), data_->getEndTime(),
 134                             effnNONE);
 135
 136             double testResult = 0;
 137             for (int i = 0; i < nrFrames_; i++)
 138             {
 139                 testResult += result[i];
 140             }
 141             checker_.checkSequenceArray(nrFrames_, ptr,
 142                                         "AutocorrelationFunction");
 143             checker_.checkReal(testResult, "Integral");
 144         }
 145
 146         int getDim(unsigned long type)
 147         {
 148             switch (type)
 149             {
 150                 case eacNormal:
 151                     return 1;
 152                 case eacVector:
 153                     return 3;
 154                 case eacCos:
 155                     return 1;
 156                 case eacRcross:
 157                     return 3;
 158                 case eacP0:
 159                     return 3;
 160                 case eacP1:
 161                     return 3;
 162                 case eacP2:
 163                     return 3;
 164                 case eacP3:
 165                     return 3;
 166                 case eacP4:
 167                     return 3;
 168                 case eacIden:
 169                     return 1;
 170                 default:
 171                     GMX_RELEASE_ASSERT(false, "Invalid auto correlation option");
 172                     return -1;
 173             }
 174
 175         }
 176
 177 };
 178
 179 int                         AutocorrTest::nrFrames_;
 180 CorrelationDataSetPointer   AutocorrTest::data_;
 181 t_pargs                   * AutocorrTest::tempArgs_;
 182
 183 TEST_F (AutocorrTest, EacNormal)
 184 {
 185     test(eacNormal);
 186 }
 187
 188 TEST_F (AutocorrTest, EacCos)
 189 {
 190     test(eacCos);
 191 }
 192
 193 TEST_F (AutocorrTest, EacVector)
 194 {
 195     test(eacVector);
 196 }
 197
 198 TEST_F (AutocorrTest, EacRcross)
 199 {
 200     test(eacRcross);
 201 }
 202
 203 TEST_F (AutocorrTest, EacP0)
 204 {
 205     test(eacP0);
 206 }
 207
 208 TEST_F (AutocorrTest, EacP1)
 209 {
 210     test(eacP1);
 211 }
 212
 213 TEST_F (AutocorrTest, EacP2)
 214 {
 215     test(eacP2);
 216 }
 217
 218 TEST_F (AutocorrTest, EacP3)
 219 {
 220     test(eacP3);
 221 }
 222
 223 TEST_F (AutocorrTest, EacP4)
 224 {
 225     test(eacP4);
 226 }
 227
 228
 229 }
 230
 231 }