src/gromacs/topology/tests/exclusionblocks.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements test of exclusionblock routines
  38  *
  39  * \author Paul Bauer <paul.bauer.q@gmail.com>
  40  * \ingroup module_topology
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "gromacs/topology/exclusionblocks.h"
  45
  46 #include <gtest/gtest.h>
  47
  48 #include "gromacs/topology/block.h"
  49 #include "gromacs/utility/arrayref.h"
  50 #include "gromacs/utility/smalloc.h"
  51
  52 #include "testutils/cmdlinetest.h"
  53
  54 namespace gmx
  55 {
  56 namespace testing
  57 {
  58 namespace
  59 {
  60
  61 //! Add a new group to t_blocka
  62 void addGroupToBlocka(t_blocka *b, gmx::ArrayRef<const int> index)
  63 {
  64     srenew(b->index, b->nr+2);
  65     srenew(b->a, b->nra+index.size());
  66     for (int i = 0; (i < index.ssize()); i++)
  67     {
  68         b->a[b->nra++] = index[i];
  69     }
  70     b->nr++;
  71     b->index[b->nr] = b->nra;
  72 }
  73
  74 //! Fill ExclusionBlock with data.
  75 int fillExclusionBlock(gmx::ArrayRef<ExclusionBlock> b)
  76 {
  77     std::vector < std::vector < int>> index = {{0, 4, 7}, {1, 5, 8, 10}, {2, 6, 9, 11, 12}};
  78     int nra = 0;
  79     for (int i = 0; i < b.ssize(); i++)
  80     {
  81         b[i].atomNumber.clear();
  82         for (const auto &j : index[i])
  83         {
  84             b[i].atomNumber.push_back(j);
  85         }
  86         nra      += b[i].nra();
  87     }
  88     return nra;
  89 }
  90
  91 //! Fill the t_blocka with some datastructures
  92 void makeTestBlockAData(t_blocka *ba)
  93 {
  94     init_blocka(ba);
  95
  96     std::vector<int> index = {12, 11, 9, 6, 2};
  97     addGroupToBlocka(ba, index);
  98     index = {10, 8, 5, 1};
  99     addGroupToBlocka(ba, index);
 100     index = {7, 4, 0};
 101     addGroupToBlocka(ba, index);
 102 }
 103
 104 class ExclusionBlockTest : public ::testing::Test
 105 {
 106     public:
 107         ExclusionBlockTest()
 108         {
 109             const int natom = 3;
 110             makeTestBlockAData(&ba_);
 111             b_.resize(natom);
 112         }
 113         ~ExclusionBlockTest() override
 114         {
 115             done_blocka(&ba_);
 116         }
 117
 118         void compareBlocks()
 119         {
 120             for (unsigned i = 0; i < b_.size(); i++)
 121             {
 122                 int index  = ba_.index[i];
 123                 for (int j = 0; j < b_[i].nra(); j++)
 124                 {
 125                     int pos = index + j;
 126                     EXPECT_EQ(b_[i].atomNumber[j], ba_.a[pos])<< "Block mismatch at " << i << " , " << j << ".";
 127                 }
 128             }
 129         }
 130     protected:
 131         t_blocka                    ba_;
 132         std::vector<ExclusionBlock> b_;
 133 };
 134
 135 TEST_F(ExclusionBlockTest, ConvertBlockAToExclusionBlocks)
 136 {
 137     blockaToExclusionBlocks(&ba_, b_);
 138     compareBlocks();
 139 }
 140
 141 TEST_F(ExclusionBlockTest, ConvertExclusionBlockToBlocka)
 142 {
 143     int             nra = fillExclusionBlock(b_);
 144     srenew(ba_.a, nra+1);
 145     srenew(ba_.index, b_.size()+1);
 146     exclusionBlocksToBlocka(b_, &ba_);
 147     compareBlocks();
 148 }
 149
 150 TEST_F(ExclusionBlockTest, MergeExclusions)
 151 {
 152     mergeExclusions(&ba_, b_);
 153     compareBlocks();
 154 }
 155
 156 }  // namespace
 157
 158 }  // namespace testing
 159
 160 }  // namespace gmx