src/gromacs/gmxana/tests/entropy.cpp

   1 /*
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  35 /*! \internal \file
  36  * \brief
  37  * Tests for entropy code
  38  *
  39  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  40  */
  41 #include "gmxpre.h"
  42
  43 #include "gromacs/gmxana/thermochemistry.h"
  44 #include "gromacs/utility/arrayref.h"
  45
  46 #include "testutils/refdata.h"
  47 #include "testutils/testasserts.h"
  48
  49 namespace gmx
  50 {
  51
  52 namespace
  53 {
  54
  55 class Entropy : public ::testing::Test
  56 {
  57 protected:
  58     test::TestReferenceData    refData_;
  59     test::TestReferenceChecker checker_;
  60     Entropy() : checker_(refData_.rootChecker()) {}
  61
  62 public:
  63     void runSchlitter(real temperature, gmx_bool bLinear)
  64     {
  65         std::vector<double> ev = { 0.00197861,  0.000389439, 0.000316043,  0.000150392, 0.000110254,
  66                                    8.99659e-05, 8.06572e-05, 5.14339e-05,  4.34268e-05, 2.16063e-05,
  67                                    1.65182e-05, 1.3965e-05,  1.01937e-05,  5.83113e-06, 4.59067e-06,
  68                                    3.39577e-06, 2.14837e-06, 1.20468e-06,  9.60817e-18, 1.48941e-19,
  69                                    1.13939e-19, 5.02332e-20, -6.90708e-21, -1.91354e-18 };
  70         std::vector<real>   eigenvalue;
  71         std::copy(ev.begin(), ev.end(), std::back_inserter(eigenvalue));
  72
  73         real S = calcSchlitterEntropy(eigenvalue, temperature, bLinear);
  74         checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-7));
  75         checker_.checkReal(S, "entropy");
  76     }
  77
  78     void runQuasiHarmonic(real temperature, gmx_bool bLinear)
  79     {
  80         std::vector<double> ev = { -31.403, -7.73169, -3.80315, -2.15659e-06, -1.70991e-07, 236,
  81                                    4609.83, 6718.07,  6966.27,  8587.85,      10736.3,      13543.7,
  82                                    17721.3, 22868,    35517.8,  44118.1,      75827.9,      106277,
  83                                    115132,  120782,   445118,   451149,       481058,       484576 };
  84         std::vector<real>   eigenvalue;
  85         std::copy(ev.begin(), ev.end(), std::back_inserter(eigenvalue));
  86
  87         real S = calcQuasiHarmonicEntropy(eigenvalue, temperature, bLinear, 1.0);
  88
  89         checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-7));
  90         checker_.checkReal(S, "entropy");
  91     }
  92 };
  93
  94 TEST_F(Entropy, Schlitter_300_NoLinear)
  95 {
  96     runSchlitter(300.0, FALSE);
  97 }
  98
  99 TEST_F(Entropy, Schlitter_300_Linear)
 100 {
 101     runSchlitter(300.0, TRUE);
 102 }
 103
 104 TEST_F(Entropy, QuasiHarmonic_300_NoLinear)
 105 {
 106     runQuasiHarmonic(300.0, FALSE);
 107 }
 108
 109 TEST_F(Entropy, QuasiHarmonic_200_NoLinear)
 110 {
 111     runQuasiHarmonic(200.0, FALSE);
 112 }
 113
 114 TEST_F(Entropy, QuasiHarmonic_200_Linear)
 115 {
 116     runQuasiHarmonic(200.0, TRUE);
 117 }
 118
 119 } // namespace
 120
 121 } // namespace gmx