2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2009,2010,2011,2012,2013 by the GROMACS development team.
5 * Copyright (c) 2014,2019,2020, by the GROMACS development team, led by
6 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
7 * and including many others, as listed in the AUTHORS file in the
8 * top-level source directory and at http://www.gromacs.org.
10 * GROMACS is free software; you can redistribute it and/or
11 * modify it under the terms of the GNU Lesser General Public License
12 * as published by the Free Software Foundation; either version 2.1
13 * of the License, or (at your option) any later version.
15 * GROMACS is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
18 * Lesser General Public License for more details.
20 * You should have received a copy of the GNU Lesser General Public
21 * License along with GROMACS; if not, see
22 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
23 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25 * If you want to redistribute modifications to GROMACS, please
26 * consider that scientific software is very special. Version
27 * control is crucial - bugs must be traceable. We will be happy to
28 * consider code for inclusion in the official distribution, but
29 * derived work must not be called official GROMACS. Details are found
30 * in the README & COPYING files - if they are missing, get the
31 * official version at http://www.gromacs.org.
33 * To help us fund GROMACS development, we humbly ask that you cite
34 * the research papers on the package. Check out http://www.gromacs.org.
37 * \brief API for handling positions.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
42 #ifndef GMX_SELECTION_POSITION_H
43 #define GMX_SELECTION_POSITION_H
45 #include "gromacs/math/vectypes.h"
46 #include "gromacs/selection/indexutil.h"
49 * Stores a set of positions together with their origins.
53 //! Initializes an empty position structure.
57 //! Returns the number of positions.
58 int count() const { return m.mapb.nr; }
65 * Velocities (can be NULL).
69 * Forces (can be NULL).
73 * Mapping of the current positions to the original group.
75 * \see gmx_ana_indexmap_t
79 * Number of elements allocated for \c x.
84 /** Ensures that enough memory has been allocated to store positions. */
85 void gmx_ana_pos_reserve(gmx_ana_pos_t* pos, int n, int isize);
86 /** Request memory allocation for velocities. */
87 void gmx_ana_pos_reserve_velocities(gmx_ana_pos_t* pos);
88 /** Request memory allocation for forces. */
89 void gmx_ana_pos_reserve_forces(gmx_ana_pos_t* pos);
90 /** Reserves memory for use with gmx_ana_pos_append_init(). */
91 void gmx_ana_pos_reserve_for_append(gmx_ana_pos_t* pos, int n, int isize, bool bVelocities, bool bForces);
92 /** Initializes a \c gmx_ana_pos_t to represent a constant position. */
93 void gmx_ana_pos_init_const(gmx_ana_pos_t* pos, const rvec x);
94 /** Copies the evaluated positions to a preallocated data structure. */
95 void gmx_ana_pos_copy(gmx_ana_pos_t* dest, gmx_ana_pos_t* src, bool bFirst);
97 /** Sets the number of positions in a position structure. */
98 void gmx_ana_pos_set_nr(gmx_ana_pos_t* pos, int n);
99 /** Empties a position data structure with full initialization. */
100 void gmx_ana_pos_empty_init(gmx_ana_pos_t* pos);
101 /** Empties a position data structure. */
102 void gmx_ana_pos_empty(gmx_ana_pos_t* pos);
103 /** Appends a position to a preallocated data structure with full
105 void gmx_ana_pos_append_init(gmx_ana_pos_t* dest, gmx_ana_pos_t* src, int i);
106 /** Appends a position to a preallocated data structure. */
107 void gmx_ana_pos_append(gmx_ana_pos_t* dest, gmx_ana_pos_t* src, int i, int refid);
108 /** Updates position data structure state after appends. */
109 void gmx_ana_pos_append_finish(gmx_ana_pos_t* pos);
111 /** Appends atoms from a position into a preallocated index group. */
112 gmx_ana_pos_add_to_group(gmx_ana_index_t* g, gmx_ana_pos_t* src, int i);