src/gromacs/pulling/tests/pull.cpp

   1 /*
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  35 /*! \internal \file
  36  * \brief
  37  * Implements test of some pulling routines
  38  *
  39  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  40  * \ingroup module_pulling
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/pulling/pull.h"
  45
  46 #include <cmath>
  47
  48 #include <algorithm>
  49
  50 #include <gtest/gtest.h>
  51
  52 #include "gromacs/math/vec.h"
  53 #include "gromacs/pbcutil/pbc.h"
  54 #include "gromacs/pulling/pull_internal.h"
  55 #include "gromacs/utility/smalloc.h"
  56
  57 #include "testutils/refdata.h"
  58 #include "testutils/testasserts.h"
  59 #include "testutils/testfilemanager.h"
  60
  61 namespace gmx
  62 {
  63 namespace
  64 {
  65
  66 using gmx::test::defaultRealTolerance;
  67
  68 class PullTest : public ::testing::Test
  69 {
  70 protected:
  71     PullTest() {}
  72
  73     static void test(PbcType pbcType, matrix box)
  74     {
  75         t_pbc pbc;
  76
  77         // PBC stuff
  78         set_pbc(&pbc, pbcType, box);
  79
  80         GMX_ASSERT(pbc.ndim_ePBC >= 1 && pbc.ndim_ePBC <= DIM,
  81                    "Tests only support PBC along at least x and at most x, y, and z");
  82
  83         real boxSizeZSquared;
  84         if (pbc.ndim_ePBC > ZZ)
  85         {
  86             boxSizeZSquared = gmx::square(box[ZZ][ZZ]);
  87         }
  88         else
  89         {
  90             boxSizeZSquared = GMX_REAL_MAX;
  91         }
  92
  93         {
  94             // Distance pulling in all 3 dimensions
  95             t_pull_coord params;
  96             params.eGeom   = epullgDIST;
  97             params.dim[XX] = 1;
  98             params.dim[YY] = 1;
  99             params.dim[ZZ] = 1;
 100             pull_coord_work_t pcrd(params);
 101             clear_dvec(pcrd.spatialData.vec);
 102
 103             real minBoxSize2 = GMX_REAL_MAX;
 104             for (int d = 0; d < pbc.ndim_ePBC; d++)
 105             {
 106                 minBoxSize2 = std::min(minBoxSize2, norm2(box[d]));
 107             }
 108             EXPECT_REAL_EQ_TOL(0.25 * minBoxSize2, max_pull_distance2(&pcrd, &pbc),
 109                                defaultRealTolerance());
 110         }
 111
 112         {
 113             // Distance pulling along Z
 114             t_pull_coord params;
 115             params.eGeom   = epullgDIST;
 116             params.dim[XX] = 0;
 117             params.dim[YY] = 0;
 118             params.dim[ZZ] = 1;
 119             pull_coord_work_t pcrd(params);
 120             clear_dvec(pcrd.spatialData.vec);
 121             EXPECT_REAL_EQ_TOL(0.25 * boxSizeZSquared, max_pull_distance2(&pcrd, &pbc),
 122                                defaultRealTolerance());
 123         }
 124
 125         {
 126             // Directional pulling along Z
 127             t_pull_coord params;
 128             params.eGeom   = epullgDIR;
 129             params.dim[XX] = 1;
 130             params.dim[YY] = 1;
 131             params.dim[ZZ] = 1;
 132             pull_coord_work_t pcrd(params);
 133             clear_dvec(pcrd.spatialData.vec);
 134             pcrd.spatialData.vec[ZZ] = 1;
 135             EXPECT_REAL_EQ_TOL(0.25 * boxSizeZSquared, max_pull_distance2(&pcrd, &pbc),
 136                                defaultRealTolerance());
 137         }
 138
 139         {
 140             // Directional pulling along X
 141             t_pull_coord params;
 142             params.eGeom   = epullgDIR;
 143             params.dim[XX] = 1;
 144             params.dim[YY] = 1;
 145             params.dim[ZZ] = 1;
 146             pull_coord_work_t pcrd(params);
 147             clear_dvec(pcrd.spatialData.vec);
 148             pcrd.spatialData.vec[XX] = 1;
 149
 150             real minDist2 = square(box[XX][XX]);
 151             for (int d = XX + 1; d < DIM; d++)
 152             {
 153                 minDist2 -= square(box[d][XX]);
 154             }
 155             EXPECT_REAL_EQ_TOL(0.25 * minDist2, max_pull_distance2(&pcrd, &pbc), defaultRealTolerance());
 156         }
 157     }
 158 };
 159
 160 TEST_F(PullTest, MaxPullDistanceXyzScrewBox)
 161 {
 162     matrix box = { { 10, 0, 0 }, { 0, 10, 0 }, { 0, 0, 10 } };
 163
 164     test(PbcType::Screw, box);
 165 }
 166
 167 TEST_F(PullTest, MaxPullDistanceXyzCubicBox)
 168 {
 169     matrix box = { { 10, 0, 0 }, { 0, 10, 0 }, { 0, 0, 10 } };
 170
 171     test(PbcType::Xyz, box);
 172 }
 173
 174 TEST_F(PullTest, MaxPullDistanceXyzTricBox)
 175 {
 176     matrix box = { { 10, 0, 0 }, { 3, 10, 0 }, { 3, 4, 10 } };
 177
 178     test(PbcType::Xyz, box);
 179 }
 180
 181 TEST_F(PullTest, MaxPullDistanceXyzLongBox)
 182 {
 183     matrix box = { { 10, 0, 0 }, { 0, 10, 0 }, { 0, 0, 30 } };
 184
 185     test(PbcType::Xyz, box);
 186 }
 187
 188 TEST_F(PullTest, MaxPullDistanceXySkewedBox)
 189 {
 190     matrix box = { { 10, 0, 0 }, { 5, 8, 0 }, { 0, 0, 0 } };
 191
 192     test(PbcType::XY, box);
 193 }
 194
 195 } // namespace
 196
 197 } // namespace gmx