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37 #include "gromacs/awh/grid.h"
44 #include <gmock/gmock.h>
45 #include <gtest/gtest.h>
47 #include "gromacs/mdtypes/awh_params.h"
48 #include "gromacs/utility/gmxassert.h"
50 #include "testutils/testasserts.h"
58 TEST(gridTest, neighborhood)
60 constexpr double pointsPerScope = Grid::c_scopeCutoff*Grid::c_numPointsPerSigma;
61 GMX_RELEASE_ASSERT(std::abs(pointsPerScope - std::round(pointsPerScope)) > 1e-4, "If the scope is close to an integer number of points, this test can be unstable due to rounding issues");
63 const int scopeInPoints = static_cast<int>(pointsPerScope);
65 /* We test a 2-dimensional grid with dim0 periodic, dim1 not periodic.
66 * This test should cover most relevant cases: multi-dimension grids
67 * and non-periodic and periodic dimensions.
68 * The only thing not tested here is a periodic dimension with a gap.
72 std::vector<AwhDimParams> awhDimParams(numDim);
74 awhDimParams[0].origin = -5;
75 awhDimParams[0].end = 5;
76 awhDimParams[0].period = 10;
78 awhDimParams[1].origin = 0.5;
79 awhDimParams[1].end = 2.0;
80 awhDimParams[1].period = 0;
82 const real conversionFactor = 1;
83 const real beta = 3.0;
85 /* Set up dimParams to get about 15 points along each dimension */
86 std::vector<DimParams> dimParams;
87 dimParams.emplace_back(conversionFactor, 1/(beta*0.7*0.7), beta);
88 dimParams.emplace_back(conversionFactor, 1/(beta*0.1*0.1), beta);
90 Grid grid(dimParams, awhDimParams.data());
92 const int numPoints = grid.numPoints();
94 int numPointsDim[numDim];
95 for (int d = 0; d < numDim; d++)
97 numPointsDim[d] = grid.axis(d).numPoints();
99 GMX_RELEASE_ASSERT(numPointsDim[d] >= 2*scopeInPoints + 1, "The test code currently assume that the grid is larger of equal to the scope in each dimension");
101 int halfNumPoints0 = numPointsDim[0]/2;
103 bool haveOutOfGridNeighbors = false;
104 bool haveDuplicateNeighbors = false;
105 bool haveIncorrectNeighbors = false;
106 bool haveCorrectNumNeighbors = true;
108 /* Set up a grid for checking for duplicate neighbors */
109 std::vector<bool> isInNeighborhood(grid.numPoints(), false);
111 /* Checking for all points is overkill, we check every 7th */
112 for (size_t i = 0; i < grid.numPoints(); i += 7)
114 const GridPoint &point = grid.point(i);
116 /* NOTE: This code relies on major-minor index ordering in Grid */
117 int pointIndex0 = i/numPointsDim[1];
118 int pointIndex1 = i - pointIndex0*numPointsDim[1];
120 /* To check if we have the correct neighbors, we check the expected
121 * number of neighbors, if all neighbors are within the grid bounds
122 * and if they are within scope.
124 int distanceFromEdge1 = std::min(pointIndex1, numPointsDim[1] - 1 - pointIndex1);
125 size_t numNeighbors = (2*scopeInPoints + 1)*(scopeInPoints + std::min(scopeInPoints, distanceFromEdge1) + 1);
126 if (point.neighbor.size() != numNeighbors)
128 haveCorrectNumNeighbors = false;
131 for (auto &j : point.neighbor)
133 if (j >= 0 && j < numPoints)
135 if (isInNeighborhood[j])
137 haveDuplicateNeighbors = true;
139 isInNeighborhood[j] = true;
141 int neighborIndex0 = j/numPointsDim[1];
142 int neighborIndex1 = j - neighborIndex0*numPointsDim[1];
144 int distance0 = neighborIndex0 - pointIndex0;
145 int distance1 = neighborIndex1 - pointIndex1;
146 /* Adjust distance for periodicity of dimension 0 */
147 if (distance0 < -halfNumPoints0)
149 distance0 += numPointsDim[0];
151 else if (distance0 > halfNumPoints0)
153 distance0 -= numPointsDim[0];
155 /* Check if the distance is within scope */
156 if (distance0 < -scopeInPoints || distance0 > scopeInPoints ||
157 distance1 < -scopeInPoints || distance1 > scopeInPoints)
159 haveIncorrectNeighbors = true;
164 haveOutOfGridNeighbors = true;
168 /* Clear the marked points in the checking grid */
169 for (auto &neighbor : point.neighbor)
171 if (neighbor >= 0 && neighbor < numPoints)
173 isInNeighborhood[neighbor] = false;
178 EXPECT_FALSE(haveOutOfGridNeighbors);
179 EXPECT_FALSE(haveDuplicateNeighbors);
180 EXPECT_FALSE(haveIncorrectNeighbors);
181 EXPECT_TRUE(haveCorrectNumNeighbors);