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) 2013,2014,2015, 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.
42 /* DEPRECATED! value for signaling unitialized variables */
43 //#define NOTSET -12345
45 #include "gromacs/legacyheaders/types/state.h"
46 #include "gromacs/topology/topology.h"
54 int gmx_int64_to_int(gmx_int64_t step
, const char *warn
);
55 /* Convert a gmx_int64_t value to int.
56 * If warn!=NULL a warning message will be written
57 * to stderr when step does not fit in an int,
59 * "WARNING during %s:", where warn is printed in %s.
62 /* Functions to initiate and delete structures *
63 * These functions are defined in gmxlib/typedefs.c
65 void init_gtc_state(t_state
*state
, int ngtc
, int nnhpres
, int nhchainlength
);
66 void init_state(t_state
*state
, int natoms
, int ngtc
, int nnhpres
, int nhchainlength
, int nlambda
);
67 t_state
*serial_init_local_state(t_state
*state_global
);
68 void done_state(t_state
*state
);
75 #endif /* _typedefs_h */