src/gromacs/applied_forces/tests/electricfield.cpp

   1 /*
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  35 /*! \internal \file
  36  * \brief
  37  * Tests for functionality of the electric field module.
  38  *
  39  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  40  * \ingroup module_applied_forces
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/applied_forces/electricfield.h"
  45
  46 #include <gtest/gtest.h>
  47
  48 #include "gromacs/gmxlib/network.h"
  49 #include "gromacs/math/paddedvector.h"
  50 #include "gromacs/mdlib/forcerec.h"
  51 #include "gromacs/mdtypes/commrec.h"
  52 #include "gromacs/mdtypes/enerdata.h"
  53 #include "gromacs/mdtypes/forceoutput.h"
  54 #include "gromacs/mdtypes/iforceprovider.h"
  55 #include "gromacs/mdtypes/imdmodule.h"
  56 #include "gromacs/mdtypes/imdpoptionprovider.h"
  57 #include "gromacs/mdtypes/inputrec.h"
  58 #include "gromacs/mdtypes/mdatom.h"
  59 #include "gromacs/options/options.h"
  60 #include "gromacs/options/treesupport.h"
  61 #include "gromacs/utility/arrayref.h"
  62 #include "gromacs/utility/keyvaluetreebuilder.h"
  63 #include "gromacs/utility/keyvaluetreetransform.h"
  64 #include "gromacs/utility/real.h"
  65 #include "gromacs/utility/smalloc.h"
  66 #include "gromacs/utility/stringcompare.h"
  67 #include "gromacs/utility/stringutil.h"
  68
  69 #include "testutils/testasserts.h"
  70
  71 namespace gmx
  72 {
  73 namespace test
  74 {
  75 namespace
  76 {
  77
  78 /********************************************************************
  79  * ElectricFieldTest
  80  */
  81
  82 class ElectricFieldTest : public ::testing::Test
  83 {
  84 public:
  85     static void test(int dim, real E0, real omega, real t0, real sigma, real expectedValue)
  86     {
  87         // Make the electric field module
  88         auto module = createElectricFieldModule();
  89
  90         // Fill the module as if from .mdp inputs
  91         {
  92             const char* dimXYZ[3] = { "x", "y", "z" };
  93             GMX_RELEASE_ASSERT(dim >= 0 && dim < DIM, "Dimension should be 0, 1 or 2");
  94
  95             KeyValueTreeBuilder mdpValues;
  96             mdpValues.rootObject().addValue(formatString("electric-field-%s", dimXYZ[dim]),
  97                                             formatString("%g %g %g %g", E0, omega, t0, sigma));
  98
  99             KeyValueTreeTransformer transform;
 100             transform.rules()->addRule().keyMatchType("/", StringCompareType::CaseAndDashInsensitive);
 101             module->mdpOptionProvider()->initMdpTransform(transform.rules());
 102             auto    result = transform.transform(mdpValues.build(), nullptr);
 103             Options moduleOptions;
 104             module->mdpOptionProvider()->initMdpOptions(&moduleOptions);
 105             assignOptionsFromKeyValueTree(&moduleOptions, result.object(), nullptr);
 106         }
 107
 108         // Prepare a ForceProviderInput
 109         t_mdatoms         md;
 110         std::vector<real> chargeA{ 1 };
 111         md.homenr  = ssize(chargeA);
 112         md.chargeA = chargeA.data();
 113         t_commrec          cr;
 114         matrix             boxDummy = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } };
 115         ForceProviderInput forceProviderInput({}, md, 0.0, boxDummy, cr);
 116
 117         // Prepare a ForceProviderOutput
 118         PaddedVector<RVec>  f = { { 0, 0, 0 } };
 119         ForceWithVirial     forceWithVirial(f, true);
 120         gmx_enerdata_t      enerdDummy(1, 0);
 121         ForceProviderOutput forceProviderOutput(&forceWithVirial, &enerdDummy);
 122
 123         // Use the ForceProviders to calculate forces
 124         ForceProviders forceProviders;
 125         module->initForceProviders(&forceProviders);
 126         forceProviders.calculateForces(forceProviderInput, &forceProviderOutput);
 127
 128         FloatingPointTolerance tolerance(relativeToleranceAsFloatingPoint(1.0, 0.005));
 129         EXPECT_REAL_EQ_TOL(f[0][dim], expectedValue, tolerance);
 130     }
 131 };
 132
 133 TEST_F(ElectricFieldTest, Static)
 134 {
 135     test(0, 1, 0, 0, 0, 96.4853363);
 136 }
 137
 138 TEST_F(ElectricFieldTest, Oscillating)
 139 {
 140     test(0, 1, 5, 0.2, 0, 96.4853363);
 141 }
 142
 143 TEST_F(ElectricFieldTest, Pulsed)
 144 {
 145     test(0, 1, 5, 0.5, 1, -68.215782);
 146 }
 147
 148 } // namespace
 149 } // namespace test
 150 } // namespace gmx