src/gromacs/topology/tests/mtop.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 mtop routines
  38  *
  39  * \author Roland Schulz <roland.schulz@intel.com>
  40  * \ingroup module_topology
  41  */
  42 #include "gmxpre.h"
  43
  44 #include <gtest/gtest.h>
  45
  46 #include "gromacs/topology/mtop_util.h"
  47
  48 namespace gmx
  49 {
  50 namespace
  51 {
  52
  53 /*! \brief Initializes a basic topology with 9 atoms with settle*/
  54 void createBasicTop(gmx_mtop_t* mtop)
  55 {
  56     gmx_moltype_t     moltype;
  57     moltype.atoms.nr             = NRAL(F_SETTLE);
  58     std::vector<int> &iatoms     = moltype.ilist[F_SETTLE].iatoms;
  59     const int         settleType = 0;
  60     iatoms.push_back(settleType);
  61     iatoms.push_back(0);
  62     iatoms.push_back(1);
  63     iatoms.push_back(2);
  64     mtop->moltype.push_back(moltype);
  65
  66     mtop->molblock.resize(1);
  67     mtop->molblock[0].type = 0;
  68     mtop->molblock[0].nmol = 3;
  69     mtop->natoms           = moltype.atoms.nr * mtop->molblock[0].nmol;
  70     gmx_mtop_finalize(mtop);
  71 }
  72
  73 TEST(MtopTest, RangeBasedLoop)
  74 {
  75     gmx_mtop_t mtop;
  76     createBasicTop(&mtop);
  77     int        count = 0;
  78     for (const AtomProxy atomP : AtomRange(mtop))
  79     {
  80         EXPECT_EQ(atomP.globalAtomNumber(), count);
  81         ++count;
  82     }
  83     EXPECT_EQ(count, 9);
  84 }
  85
  86 TEST(MtopTest, Operators)
  87 {
  88     gmx_mtop_t   mtop;
  89     createBasicTop(&mtop);
  90     AtomIterator it(mtop);
  91     AtomIterator otherIt(mtop);
  92     EXPECT_EQ((*it).globalAtomNumber(), 0);
  93     EXPECT_EQ(it->globalAtomNumber(), 0);
  94     EXPECT_TRUE (it == otherIt);
  95     EXPECT_FALSE(it != otherIt);
  96     ++it;
  97     EXPECT_EQ(it->globalAtomNumber(), 1);
  98     it++;
  99     EXPECT_EQ(it->globalAtomNumber(), 2);
 100     EXPECT_TRUE (it != otherIt);
 101     EXPECT_FALSE(it == otherIt);
 102 }
 103
 104 }  // namespace
 105
 106 }  // namespace gmx