2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
47 #include "gromacs/fileio/futil.h"
55 typedef struct gmx_rmpbc {
63 static t_graph *gmx_rmpbc_get_graph(gmx_rmpbc_t gpbc, int ePBC, int natoms)
71 || gpbc->idef->ntypes <= 0)
77 for (i = 0; i < gpbc->ngraph; i++)
79 if (natoms == gpbc->graph[i].natoms)
86 /* We'd like to check with the number of atoms in the topology,
87 * but we don't have that available.
88 * So we check against the number of atoms that gmx_rmpbc_init
91 if (natoms > gpbc->natoms_init)
93 gmx_fatal(FARGS, "Structure or trajectory file has more atoms (%d) than the topology (%d)", natoms, gpbc->natoms_init);
96 srenew(gpbc->graph, gpbc->ngraph);
97 gr = &gpbc->graph[gpbc->ngraph-1];
99 gr->gr = mk_graph(NULL, gpbc->idef, 0, natoms, FALSE, FALSE);
105 gmx_rmpbc_t gmx_rmpbc_init(t_idef *idef, int ePBC, int natoms)
111 gpbc->natoms_init = natoms;
113 /* This sets pbc when we now it,
114 * otherwise we guess it from the instantaneous box in the trajectory.
119 if (gpbc->idef->ntypes <= 0)
123 "WARNING: If there are molecules in the input trajectory file\n"
124 " that are broken across periodic boundaries, they\n"
125 " cannot be made whole (or treated as whole) without\n"
126 " you providing a run input file.\n\n");
132 void gmx_rmpbc_done(gmx_rmpbc_t gpbc)
138 for (i = 0; i < gpbc->ngraph; i++)
140 done_graph(gpbc->graph[i].gr);
141 sfree(gpbc->graph[i].gr);
143 if (gpbc->graph != NULL)
151 static int gmx_rmpbc_ePBC(gmx_rmpbc_t gpbc, matrix box)
153 if (NULL != gpbc && gpbc->ePBC >= 0)
159 return guess_ePBC(box);
163 void gmx_rmpbc(gmx_rmpbc_t gpbc, int natoms, matrix box, rvec x[])
168 ePBC = gmx_rmpbc_ePBC(gpbc, box);
169 gr = gmx_rmpbc_get_graph(gpbc, ePBC, natoms);
172 mk_mshift(stdout, gr, ePBC, box, x);
173 shift_self(gr, box, x);
177 void gmx_rmpbc_copy(gmx_rmpbc_t gpbc, int natoms, matrix box, rvec x[], rvec x_s[])
183 ePBC = gmx_rmpbc_ePBC(gpbc, box);
184 gr = gmx_rmpbc_get_graph(gpbc, ePBC, natoms);
187 mk_mshift(stdout, gr, ePBC, box, x);
188 shift_x(gr, box, x, x_s);
192 for (i = 0; i < natoms; i++)
194 copy_rvec(x[i], x_s[i]);
199 void gmx_rmpbc_trxfr(gmx_rmpbc_t gpbc, t_trxframe *fr)
204 if (fr->bX && fr->bBox)
206 ePBC = gmx_rmpbc_ePBC(gpbc, fr->box);
207 gr = gmx_rmpbc_get_graph(gpbc, ePBC, fr->natoms);
210 mk_mshift(stdout, gr, ePBC, fr->box, fr->x);
211 shift_self(gr, fr->box, fr->x);
216 void rm_gropbc(t_atoms *atoms, rvec x[], matrix box)
221 /* check periodic boundary */
222 for (n = 1; (n < atoms->nr); n++)
224 for (m = DIM-1; m >= 0; m--)
226 dist = x[n][m]-x[n-1][m];
227 if (fabs(dist) > 0.9*box[m][m])
231 for (d = 0; d <= m; d++)
233 x[n][d] -= box[m][d];
238 for (d = 0; d <= m; d++)
240 x[n][d] += box[m][d];