2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2013,2014,2015,2016,2017,2018,2019, 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.
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.
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.
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.
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.
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.
37 * Helper routines for constructing topologies for tests.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
42 #ifndef GMX_SELECTION_TESTS_TOPUTILS_H
43 #define GMX_SELECTION_TESTS_TOPUTILS_H
62 * \brief Helps create and manage the lifetime of topology and
63 * related data structures. */
71 /*! \brief Prepare the memory within a trajectory frame needed
74 void requestVelocities();
76 void initFrameIndices(const ArrayRef<const int>& index);
79 //! Load a topology from an input file relative to the source tree
80 void loadTopology(const char* filename);
83 /*! \brief Functions for creating simplistic topologies
85 * These are easy to work with for some kinds of tests. */
86 void initAtoms(int count);
87 void initAtomTypes(const ArrayRef<const char* const>& types);
88 void initUniformResidues(int residueSize);
89 void initUniformMolecules(int moleculeSize);
93 /*! \brief Functions for creating realistic topologies
95 * Real topologies aren't uniform, so we need to be able to
96 * create custom topologies to test against.
98 * Ideally, we'd just be able to push new molecule types and
99 * blocks, but the data structures are not mature enough for
100 * that yet. The intended usage pattern is to initialize the
101 * topology and declare the number of molecule types and
102 * blocks, and then call the setter functions to fill in the
103 * data structures. */
104 void initTopology(int numMoleculeTypes, int numMoleculeBlocks);
105 void setMoleculeType(int moleculeTypeIndex, ArrayRef<const int> residueSizes);
106 void setMoleculeBlock(int moleculeBlockIndex, int moleculeTypeIndex, int numMoleculesToAdd);
107 void finalizeTopology();
112 gmx_mtop_t* topology() { return mtop_.get(); }
114 t_trxframe* frame() { return frame_; }
119 std::unique_ptr<gmx_mtop_t> mtop_;
123 std::vector<char*> atomtypes_;