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37 * Implements test of some pulling routines
39 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
40 * \ingroup module_pulling
44 #include "gromacs/pulling/pull.h"
50 #include <gtest/gtest.h>
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"
57 #include "testutils/refdata.h"
58 #include "testutils/testasserts.h"
59 #include "testutils/testfilemanager.h"
66 using gmx::test::defaultRealTolerance;
68 class PullTest : public ::testing::Test
73 static void test(PbcType pbcType, matrix box)
78 set_pbc(&pbc, pbcType, box);
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");
84 if (pbc.ndim_ePBC > ZZ)
86 boxSizeZSquared = gmx::square(box[ZZ][ZZ]);
90 boxSizeZSquared = GMX_REAL_MAX;
94 // Distance pulling in all 3 dimensions
96 params.eGeom = PullGroupGeometry::Distance;
100 params.coordIndex = 0;
101 pull_coord_work_t pcrd(params);
102 clear_dvec(pcrd.spatialData.vec);
104 real minBoxSize2 = GMX_REAL_MAX;
105 for (int d = 0; d < pbc.ndim_ePBC; d++)
107 minBoxSize2 = std::min(minBoxSize2, norm2(box[d]));
110 0.25 * minBoxSize2, max_pull_distance2(&pcrd, &pbc), defaultRealTolerance());
114 // Distance pulling along Z
116 params.eGeom = PullGroupGeometry::Distance;
120 params.coordIndex = 0;
121 pull_coord_work_t pcrd(params);
122 clear_dvec(pcrd.spatialData.vec);
124 0.25 * boxSizeZSquared, max_pull_distance2(&pcrd, &pbc), defaultRealTolerance());
128 // Directional pulling along Z
130 params.eGeom = PullGroupGeometry::Direction;
134 params.coordIndex = 0;
135 pull_coord_work_t pcrd(params);
136 clear_dvec(pcrd.spatialData.vec);
137 pcrd.spatialData.vec[ZZ] = 1;
139 0.25 * boxSizeZSquared, max_pull_distance2(&pcrd, &pbc), defaultRealTolerance());
143 // Directional pulling along X
145 params.eGeom = PullGroupGeometry::Direction;
149 params.coordIndex = 0;
150 pull_coord_work_t pcrd(params);
151 clear_dvec(pcrd.spatialData.vec);
152 pcrd.spatialData.vec[XX] = 1;
154 real minDist2 = square(box[XX][XX]);
155 for (int d = XX + 1; d < DIM; d++)
157 minDist2 -= square(box[d][XX]);
159 EXPECT_REAL_EQ_TOL(0.25 * minDist2, max_pull_distance2(&pcrd, &pbc), defaultRealTolerance());
164 TEST_F(PullTest, MaxPullDistanceXyzScrewBox)
166 matrix box = { { 10, 0, 0 }, { 0, 10, 0 }, { 0, 0, 10 } };
168 test(PbcType::Screw, box);
171 TEST_F(PullTest, MaxPullDistanceXyzCubicBox)
173 matrix box = { { 10, 0, 0 }, { 0, 10, 0 }, { 0, 0, 10 } };
175 test(PbcType::Xyz, box);
178 TEST_F(PullTest, MaxPullDistanceXyzTricBox)
180 matrix box = { { 10, 0, 0 }, { 3, 10, 0 }, { 3, 4, 10 } };
182 test(PbcType::Xyz, box);
185 TEST_F(PullTest, MaxPullDistanceXyzLongBox)
187 matrix box = { { 10, 0, 0 }, { 0, 10, 0 }, { 0, 0, 30 } };
189 test(PbcType::Xyz, box);
192 TEST_F(PullTest, MaxPullDistanceXySkewedBox)
194 matrix box = { { 10, 0, 0 }, { 5, 8, 0 }, { 0, 0, 0 } };
196 test(PbcType::XY, box);