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37 #include "gromacs/applied_forces/awh/biasgrid.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(biasGridTest, neighborhood)
60 constexpr double pointsPerScope = BiasGrid::c_scopeCutoff * BiasGrid::c_numPointsPerSigma;
61 GMX_RELEASE_ASSERT(std::abs(pointsPerScope - std::round(pointsPerScope)) > 1e-4,
62 "If the scope is close to an integer number of points, this test can be "
63 "unstable due to rounding issues");
65 const int scopeInPoints = static_cast<int>(pointsPerScope);
67 /* We test a 2-dimensional grid with dim0 periodic, dim1 not periodic.
68 * This test should cover most relevant cases: multi-dimension grids
69 * and non-periodic and periodic dimensions.
70 * The only thing not tested here is a periodic dimension with a gap.
74 std::vector<AwhDimParams> awhDimParams(numDim);
76 awhDimParams[0].origin = -5;
77 awhDimParams[0].end = 5;
78 awhDimParams[0].period = 10;
80 awhDimParams[1].origin = 0.5;
81 awhDimParams[1].end = 2.0;
82 awhDimParams[1].period = 0;
84 const real conversionFactor = 1;
85 const real beta = 3.0;
87 /* Set up dimParams to get about 15 points along each dimension */
88 std::vector<DimParams> dimParams;
89 dimParams.emplace_back(conversionFactor, 1 / (beta * 0.7 * 0.7), beta);
90 dimParams.emplace_back(conversionFactor, 1 / (beta * 0.1 * 0.1), beta);
92 BiasGrid grid(dimParams, awhDimParams.data());
94 const int numPoints = grid.numPoints();
96 int numPointsDim[numDim];
97 for (int d = 0; d < numDim; d++)
99 numPointsDim[d] = grid.axis(d).numPoints();
101 GMX_RELEASE_ASSERT(numPointsDim[d] >= 2 * scopeInPoints + 1,
102 "The test code currently assume that the grid is larger of equal to the "
103 "scope in each dimension");
105 int halfNumPoints0 = numPointsDim[0] / 2;
107 bool haveOutOfGridNeighbors = false;
108 bool haveDuplicateNeighbors = false;
109 bool haveIncorrectNeighbors = false;
110 bool haveCorrectNumNeighbors = true;
112 /* Set up a grid for checking for duplicate neighbors */
113 std::vector<bool> isInNeighborhood(grid.numPoints(), false);
115 /* Checking for all points is overkill, we check every 7th */
116 for (size_t i = 0; i < grid.numPoints(); i += 7)
118 const GridPoint& point = grid.point(i);
120 /* NOTE: This code relies on major-minor index ordering in Grid */
121 int pointIndex0 = i / numPointsDim[1];
122 int pointIndex1 = i - pointIndex0 * numPointsDim[1];
124 /* To check if we have the correct neighbors, we check the expected
125 * number of neighbors, if all neighbors are within the grid bounds
126 * and if they are within scope.
128 int distanceFromEdge1 = std::min(pointIndex1, numPointsDim[1] - 1 - pointIndex1);
129 size_t numNeighbors = (2 * scopeInPoints + 1)
130 * (scopeInPoints + std::min(scopeInPoints, distanceFromEdge1) + 1);
131 if (point.neighbor.size() != numNeighbors)
133 haveCorrectNumNeighbors = false;
136 for (auto& j : point.neighbor)
138 if (j >= 0 && j < numPoints)
140 if (isInNeighborhood[j])
142 haveDuplicateNeighbors = true;
144 isInNeighborhood[j] = true;
146 int neighborIndex0 = j / numPointsDim[1];
147 int neighborIndex1 = j - neighborIndex0 * numPointsDim[1];
149 int distance0 = neighborIndex0 - pointIndex0;
150 int distance1 = neighborIndex1 - pointIndex1;
151 /* Adjust distance for periodicity of dimension 0 */
152 if (distance0 < -halfNumPoints0)
154 distance0 += numPointsDim[0];
156 else if (distance0 > halfNumPoints0)
158 distance0 -= numPointsDim[0];
160 /* Check if the distance is within scope */
161 if (distance0 < -scopeInPoints || distance0 > scopeInPoints
162 || distance1 < -scopeInPoints || distance1 > scopeInPoints)
164 haveIncorrectNeighbors = true;
169 haveOutOfGridNeighbors = true;
173 /* Clear the marked points in the checking grid */
174 for (auto& neighbor : point.neighbor)
176 if (neighbor >= 0 && neighbor < numPoints)
178 isInNeighborhood[neighbor] = false;
183 EXPECT_FALSE(haveOutOfGridNeighbors);
184 EXPECT_FALSE(haveDuplicateNeighbors);
185 EXPECT_FALSE(haveIncorrectNeighbors);
186 EXPECT_TRUE(haveCorrectNumNeighbors);