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37 * Implements test of exclusionblock routines
39 * \author Paul Bauer <paul.bauer.q@gmail.com>
40 * \ingroup module_topology
44 #include "gromacs/topology/exclusionblocks.h"
46 #include <gtest/gtest.h>
48 #include "gromacs/topology/block.h"
49 #include "gromacs/utility/arrayref.h"
50 #include "gromacs/utility/listoflists.h"
51 #include "gromacs/utility/smalloc.h"
53 #include "testutils/cmdlinetest.h"
62 //! Add a new group to t_blocka
63 void addGroupToBlocka(t_blocka* b, gmx::ArrayRef<const int> indices)
65 srenew(b->index, b->nr + 2);
66 srenew(b->a, b->nra + indices.size());
67 for (index i = 0; i < indices.ssize(); i++)
69 b->a[b->nra++] = indices[i];
72 b->index[b->nr] = b->nra;
75 //! Fill ExclusionBlock with data.
76 int fillExclusionBlock(gmx::ArrayRef<ExclusionBlock> b)
78 std::vector<std::vector<int>> indices = { { 0, 4, 7 }, { 1, 5, 8, 10 }, { 2, 6, 9, 11, 12 } };
80 for (index i = 0; i < b.ssize(); i++)
82 b[i].atomNumber.clear();
83 for (const auto& j : indices[i])
85 b[i].atomNumber.push_back(j);
92 //! Fill the t_blocka with some datastructures
93 void makeTestBlockAData(t_blocka* ba)
97 std::vector<int> indices = { 12, 11, 9, 6, 2 };
98 addGroupToBlocka(ba, indices);
99 indices = { 10, 8, 5, 1 };
100 addGroupToBlocka(ba, indices);
101 indices = { 7, 4, 0 };
102 addGroupToBlocka(ba, indices);
105 //! Return ListOfLists filled with some datastructures
106 ListOfLists<int> makeTestListOfLists()
108 ListOfLists<int> list;
110 std::vector<int> indices = { 12, 11, 9, 6, 2 };
111 list.pushBack(indices);
112 indices = { 10, 8, 5, 1 };
113 list.pushBack(indices);
114 indices = { 7, 4, 0 };
115 list.pushBack(indices);
120 class ExclusionBlockTest : public ::testing::Test
126 makeTestBlockAData(&ba_);
127 list_ = makeTestListOfLists();
130 ~ExclusionBlockTest() override { done_blocka(&ba_); }
134 for (index i = 0; i < ssize(b_); i++)
136 int index = ba_.index[i];
137 for (int j = 0; j < b_[i].nra(); j++)
140 EXPECT_EQ(b_[i].atomNumber[j], ba_.a[pos])
141 << "Block mismatch at " << i << " , " << j << ".";
146 void compareBlocksAndList()
148 GMX_RELEASE_ASSERT(ssize(b_) == list_.ssize(), "The list counts should match");
149 for (index i = 0; i < ssize(b_); i++)
151 gmx::ArrayRef<const int> jList = list_[i];
152 EXPECT_EQ(b_[i].nra(), jList.ssize()) << "Block size mismatch at " << i << ".";
153 for (int j = 0; j < b_[i].nra(); j++)
155 EXPECT_EQ(b_[i].atomNumber[j], jList[j]) << "Block mismatch at " << i << " , " << j << ".";
162 ListOfLists<int> list_;
163 std::vector<ExclusionBlock> b_;
166 TEST_F(ExclusionBlockTest, ConvertBlockAToExclusionBlocks)
168 blockaToExclusionBlocks(&ba_, b_);
172 TEST_F(ExclusionBlockTest, ConvertExclusionBlockToBlocka)
174 int nra = fillExclusionBlock(b_);
175 srenew(ba_.a, nra + 1);
176 srenew(ba_.index, b_.size() + 1);
177 exclusionBlocksToBlocka(b_, &ba_);
181 TEST_F(ExclusionBlockTest, MergeExclusions)
183 mergeExclusions(&list_, b_);
184 compareBlocksAndList();
189 } // namespace testing