src/gromacs/topology/tests/exclusionblocks.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  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 <gmock/gmock.h>
  47 #include <gtest/gtest.h>
  48
  49 #include "gromacs/topology/block.h"
  50 #include "gromacs/utility/arrayref.h"
  51 #include "gromacs/utility/listoflists.h"
  52 #include "gromacs/utility/smalloc.h"
  53
  54 #include "testutils/cmdlinetest.h"
  55
  56 namespace gmx
  57 {
  58 namespace testing
  59 {
  60 namespace
  61 {
  62
  63 //! Add a new group to t_blocka
  64 void addGroupToBlocka(t_blocka* b, gmx::ArrayRef<const int> indices)
  65 {
  66     srenew(b->index, b->nr + 2);
  67     srenew(b->a, b->nra + indices.size());
  68     for (index i = 0; i < indices.ssize(); i++)
  69     {
  70         b->a[b->nra++] = indices[i];
  71     }
  72     b->nr++;
  73     b->index[b->nr] = b->nra;
  74 }
  75
  76 //! Fill ExclusionBlock with data.
  77 int fillExclusionBlock(gmx::ArrayRef<ExclusionBlock> b)
  78 {
  79     std::vector<std::vector<int>> indices = { { 0, 4, 7 }, { 1, 5, 8, 10 }, { 2, 6, 9, 11, 12 } };
  80     int                           nra     = 0;
  81     for (index i = 0; i < b.ssize(); i++)
  82     {
  83         b[i].atomNumber.clear();
  84         for (const auto& j : indices[i])
  85         {
  86             b[i].atomNumber.push_back(j);
  87         }
  88         nra += b[i].nra();
  89     }
  90     return nra;
  91 }
  92
  93 //! Fill the t_blocka with some datastructures
  94 void makeTestBlockAData(t_blocka* ba)
  95 {
  96     init_blocka(ba);
  97
  98     std::vector<int> indices = { 12, 11, 9, 6, 2 };
  99     addGroupToBlocka(ba, indices);
 100     indices = { 10, 8, 5, 1 };
 101     addGroupToBlocka(ba, indices);
 102     indices = { 7, 4, 0 };
 103     addGroupToBlocka(ba, indices);
 104 }
 105
 106 //! Return ListOfLists filled with some datastructures
 107 ListOfLists<int> makeTestListOfLists()
 108 {
 109     ListOfLists<int> list;
 110
 111     std::vector<int> indices = { 12, 11, 9, 6, 2 };
 112     list.pushBack(indices);
 113     indices = { 10, 8, 5, 1 };
 114     list.pushBack(indices);
 115     indices = { 7, 4, 0 };
 116     list.pushBack(indices);
 117
 118     return list;
 119 }
 120
 121 class ExclusionBlockTest : public ::testing::Test
 122 {
 123 public:
 124     ExclusionBlockTest()
 125     {
 126         const int natom = 3;
 127         makeTestBlockAData(&ba_);
 128         list_ = makeTestListOfLists();
 129         b_.resize(natom);
 130     }
 131     ~ExclusionBlockTest() override { done_blocka(&ba_); }
 132
 133     void compareBlocks()
 134     {
 135         for (index i = 0; i < ssize(b_); i++)
 136         {
 137             int index = ba_.index[i];
 138             for (int j = 0; j < b_[i].nra(); j++)
 139             {
 140                 int pos = index + j;
 141                 EXPECT_EQ(b_[i].atomNumber[j], ba_.a[pos])
 142                         << "Block mismatch at " << i << " , " << j << ".";
 143             }
 144         }
 145     }
 146
 147     void compareBlocksAndList()
 148     {
 149         GMX_RELEASE_ASSERT(ssize(b_) == list_.ssize(), "The list counts should match");
 150         for (index i = 0; i < ssize(b_); i++)
 151         {
 152             gmx::ArrayRef<const int> jList = list_[i];
 153             ASSERT_EQ(b_[i].nra(), jList.ssize()) << "Block size mismatch at " << i << ".";
 154             EXPECT_THAT(b_[i].atomNumber, ::testing::Pointwise(::testing::Eq(), jList));
 155         }
 156     }
 157
 158 protected:
 159     t_blocka                    ba_;
 160     ListOfLists<int>            list_;
 161     std::vector<ExclusionBlock> b_;
 162 };
 163
 164 TEST_F(ExclusionBlockTest, ConvertBlockAToExclusionBlocks)
 165 {
 166     blockaToExclusionBlocks(&ba_, b_);
 167     compareBlocks();
 168 }
 169
 170 TEST_F(ExclusionBlockTest, ConvertExclusionBlockToBlocka)
 171 {
 172     int nra = fillExclusionBlock(b_);
 173     srenew(ba_.a, nra + 1);
 174     srenew(ba_.index, b_.size() + 1);
 175     exclusionBlocksToBlocka(b_, &ba_);
 176     compareBlocks();
 177 }
 178
 179 TEST_F(ExclusionBlockTest, MergeExclusions)
 180 {
 181     mergeExclusions(&list_, b_);
 182     compareBlocksAndList();
 183 }
 184
 185 } // namespace
 186
 187 } // namespace testing
 188
 189 } // namespace gmx