src/gromacs/gmxana/tests/entropy.cpp

   1 /*
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   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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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
  45 #include "testutils/refdata.h"
  46 #include "testutils/testasserts.h"
  47
  48 namespace gmx
  49 {
  50
  51 namespace
  52 {
  53
  54 class Entropy : public ::testing::Test
  55 {
  56     protected:
  57         test::TestReferenceData        refData_;
  58         test::TestReferenceChecker     checker_;
  59         Entropy( ) : checker_(refData_.rootChecker())
  60         {
  61         }
  62     public:
  63         void runSchlitter(real temperature, gmx_bool bLinear)
  64         {
  65             std::vector<double> ev = {
  66                 0.00197861, 0.000389439, 0.000316043,
  67                 0.000150392, 0.000110254, 8.99659e-05,
  68                 8.06572e-05, 5.14339e-05, 4.34268e-05,
  69                 2.16063e-05, 1.65182e-05, 1.3965e-05,
  70                 1.01937e-05, 5.83113e-06, 4.59067e-06,
  71                 3.39577e-06, 2.14837e-06, 1.20468e-06,
  72                 9.60817e-18, 1.48941e-19, 1.13939e-19,
  73                 5.02332e-20, -6.90708e-21, -1.91354e-18
  74             };
  75             std::vector<real>   eigenvalue;
  76             std::copy(ev.begin(), ev.end(), std::back_inserter(eigenvalue));
  77
  78             real   S = calcSchlitterEntropy(eigenvalue, temperature, bLinear);
  79             checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-7));
  80             checker_.checkReal(S, "entropy");
  81         }
  82
  83         void runQuasiHarmonic(real temperature, gmx_bool bLinear)
  84         {
  85             std::vector<double> ev = {
  86                 -31.403, -7.73169, -3.80315, -2.15659e-06, -1.70991e-07,
  87                 236, 4609.83, 6718.07, 6966.27, 8587.85,
  88                 10736.3, 13543.7, 17721.3, 22868, 35517.8,
  89                 44118.1, 75827.9, 106277, 115132, 120782,
  90                 445118, 451149, 481058, 484576
  91             };
  92             std::vector<real>   eigenvalue;
  93             std::copy(ev.begin(), ev.end(), std::back_inserter(eigenvalue));
  94
  95             real S = calcQuasiHarmonicEntropy(eigenvalue, temperature, bLinear, 1.0);
  96
  97             checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, 1e-7));
  98             checker_.checkReal(S, "entropy");
  99         }
 100 };
 101
 102 TEST_F(Entropy, Schlitter_300_NoLinear)
 103 {
 104     runSchlitter(300.0, FALSE);
 105 }
 106
 107 TEST_F(Entropy, Schlitter_300_Linear)
 108 {
 109     runSchlitter(300.0, TRUE);
 110 }
 111
 112 TEST_F(Entropy, QuasiHarmonic_300_NoLinear)
 113 {
 114     runQuasiHarmonic(300.0, FALSE);
 115 }
 116
 117 TEST_F(Entropy, QuasiHarmonic_200_NoLinear)
 118 {
 119     runQuasiHarmonic(200.0, FALSE);
 120 }
 121
 122 TEST_F(Entropy, QuasiHarmonic_200_Linear)
 123 {
 124     runQuasiHarmonic(200.0, TRUE);
 125 }
 126
 127 } // namespace
 128
 129 } // namespace gmx