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