src/gromacs/awh/tests/biasstate.cpp

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  35 #include "gmxpre.h"
  36
  37 #include "gromacs/awh/biasstate.h"
  38
  39 #include <cmath>
  40
  41 #include <memory>
  42 #include <vector>
  43
  44 #include <gmock/gmock.h>
  45 #include <gtest/gtest.h>
  46
  47 #include "gromacs/awh/grid.h"
  48 #include "gromacs/awh/pointstate.h"
  49 #include "gromacs/math/functions.h"
  50 #include "gromacs/mdtypes/awh-params.h"
  51 #include "gromacs/utility/smalloc.h"
  52
  53 #include "testutils/testasserts.h"
  54 #include "testutils/testfilemanager.h"
  55
  56 namespace gmx
  57 {
  58
  59 namespace test
  60 {
  61
  62 /*! \internal \brief
  63  * Struct that gathers all input for setting up and using a Bias
  64  */
  65 struct AwhTestParameters
  66 {
  67     double        beta;            //!< 1/(kB*T)
  68
  69     AwhDimParams  awhDimParams[2]; //!< Dimension parameters pointed to by \p awhBiasParams
  70     AwhBiasParams awhBiasParams;   //!< Bias parameters pointed to by \[ awhParams
  71     AwhParams     awhParams;       //!< AWH parameters, this is the struct to actually use
  72 };
  73
  74 //! Helper function to set up the C-style AWH parameters for the test
  75 static AwhTestParameters getAwhTestParameters()
  76 {
  77     AwhTestParameters params;
  78
  79     params.beta = 1.0;
  80
  81     AwhParams     &awhParams      = params.awhParams;
  82     snew(params.awhParams.awhBiasParams, 1);
  83     AwhBiasParams &awhBiasParams  = params.awhParams.awhBiasParams[0];
  84     snew(awhBiasParams.dimParams, 2);
  85
  86     AwhDimParams  &awhDimParams0  = awhBiasParams.dimParams[0];
  87
  88     awhDimParams0.period          = 0;
  89     awhDimParams0.diffusion       = 0.1;
  90     awhDimParams0.origin          = 0.5;
  91     awhDimParams0.end             = 1.5;
  92     awhDimParams0.coordValueInit  = awhDimParams0.origin;
  93     awhDimParams0.coverDiameter   = 0;
  94
  95     AwhDimParams &awhDimParams1   = awhBiasParams.dimParams[1];
  96
  97     awhDimParams1.period          = 0;
  98     awhDimParams1.diffusion       = 0.1;
  99     awhDimParams1.origin          = 0.8;
 100     awhDimParams1.end             = 1.3;
 101     awhDimParams1.coordValueInit  = awhDimParams1.origin;
 102     awhDimParams1.coverDiameter   = 0;
 103
 104     awhBiasParams.ndim                 = 2;
 105     awhBiasParams.eTarget              = eawhtargetCONSTANT;
 106     awhBiasParams.targetBetaScaling    = 0;
 107     awhBiasParams.targetCutoff         = 0;
 108     awhBiasParams.eGrowth              = eawhgrowthLINEAR;
 109     awhBiasParams.bUserData            = TRUE;
 110     awhBiasParams.errorInitial         = 0.5;
 111     awhBiasParams.shareGroup           = 0;
 112     awhBiasParams.equilibrateHistogram = FALSE;
 113
 114     awhParams.numBias                    = 1;
 115     awhParams.seed                       = 93471803;
 116     awhParams.nstOut                     = 0;
 117     awhParams.nstSampleCoord             = 1;
 118     awhParams.numSamplesUpdateFreeEnergy = 10;
 119     awhParams.ePotential                 = eawhpotentialCONVOLVED;
 120     awhParams.shareBiasMultisim          = FALSE;
 121
 122     return params;
 123 }
 124
 125 /*! \brief Test fixture for testing Bias updates
 126  */
 127 class BiasStateTest : public ::testing::TestWithParam<const char *>
 128 {
 129     public:
 130         std::unique_ptr<BiasState> biasState_;  //!< The bias state
 131
 132         BiasStateTest()
 133         {
 134             AwhTestParameters       params        = getAwhTestParameters();
 135             const AwhParams        &awhParams     = params.awhParams;
 136             const AwhBiasParams    &awhBiasParams = awhParams.awhBiasParams[0];
 137             std::vector<DimParams>  dimParams;
 138             dimParams.emplace_back(1.0, 15.0, params.beta);
 139             dimParams.emplace_back(1.0, 15.0, params.beta);
 140             Grid                    grid(dimParams, awhBiasParams.dimParams);
 141             BiasParams              biasParams(awhParams, awhBiasParams, dimParams, 1.0, 1.0, BiasParams::DisableUpdateSkips::no, 1, grid.axis(), 0);
 142             biasState_ = std::make_unique<BiasState>(awhBiasParams, 1.0, dimParams, grid);
 143
 144             // Here we initialize the grid point state using the input file
 145             std::string             filename = gmx::test::TestFileManager::getInputFilePath(GetParam());
 146             biasState_->initGridPointState(awhBiasParams, dimParams, grid, biasParams, filename, params.awhParams.numBias);
 147
 148             sfree(params.awhParams.awhBiasParams[0].dimParams);
 149             sfree(params.awhParams.awhBiasParams);
 150         }
 151 };
 152
 153 TEST_P(BiasStateTest, InitializesFromFile)
 154 {
 155     gmx::ArrayRef<const PointState> points = biasState_->points();
 156
 157     /* Compute the mean square deviation from the expected values in the file.
 158      * The PMF values are spaced by 0.5 per points and logPmfsum has opposite sign.
 159      * The target is (index + 1)/120.
 160      */
 161     double msdPmf    = 0;
 162     for (index i = 0; i < points.size(); i++)
 163     {
 164         msdPmf += gmx::square(points[i].logPmfSum() - points[0].logPmfSum() + 0.5*i) / points.size();
 165         EXPECT_DOUBLE_EQ(points[i].target(), (i + 1)/120.0);
 166     }
 167
 168     EXPECT_NEAR(0.0, msdPmf, 1e-31);
 169 }
 170
 171 // Test that Bias initialization open and reads the correct initialization
 172 // files and the the correct PMF and target distribution is set.
 173 INSTANTIATE_TEST_CASE_P(WithParameters, BiasStateTest,
 174                             ::testing::Values("pmf_target_format0.xvg",
 175                                               "pmf_target_format1.xvg"));
 176
 177 }  // namespace test
 178 }  // namespace gmx