include/rbin.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team,
   6  * check out http://www.gromacs.org for more information.
   7  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   8  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   9  * others, as listed in the AUTHORS file in the top-level source
  10  * directory and at http://www.gromacs.org.
  11  *
  12  * GROMACS is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU Lesser General Public License
  14  * as published by the Free Software Foundation; either version 2.1
  15  * of the License, or (at your option) any later version.
  16  *
  17  * GROMACS is distributed in the hope that it will be useful,
  18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  20  * Lesser General Public License for more details.
  21  *
  22  * You should have received a copy of the GNU Lesser General Public
  23  * License along with GROMACS; if not, see
  24  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  25  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  26  *
  27  * If you want to redistribute modifications to GROMACS, please
  28  * consider that scientific software is very special. Version
  29  * control is crucial - bugs must be traceable. We will be happy to
  30  * consider code for inclusion in the official distribution, but
  31  * derived work must not be called official GROMACS. Details are found
  32  * in the README & COPYING files - if they are missing, get the
  33  * official version at http://www.gromacs.org.
  34  *
  35  * To help us fund GROMACS development, we humbly ask that you cite
  36  * the research papers on the package. Check out http://www.gromacs.org.
  37  */
  38
  39 #ifndef _rbin_h
  40 #define _rbin_h
  41 #include "visibility.h"
  42 #include "sysstuff.h"
  43 #include "typedefs.h"
  44 #include "network.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 typedef struct {
  51     int     nreal;
  52     int     maxreal;
  53     double *rbuf;
  54 } t_bin;
  55
  56 GMX_LIBGMX_EXPORT
  57 t_bin *mk_bin(void);
  58 /* Create a real bin */
  59
  60 GMX_LIBGMX_EXPORT
  61 void destroy_bin(t_bin *b);
  62 /* Destroy the bin structure */
  63
  64 GMX_LIBGMX_EXPORT
  65 void reset_bin(t_bin *b);
  66 /* Reset number of entries to zero */
  67
  68 GMX_LIBGMX_EXPORT
  69 int add_binr(t_bin *b, int nr, real r[]);
  70 GMX_LIBGMX_EXPORT
  71 int add_bind(t_bin *b, int nr, double r[]);
  72 /* Add reals to the bin. Returns index */
  73
  74 GMX_LIBGMX_EXPORT
  75 void sum_bin(t_bin *b, t_commrec *cr);
  76 /* Globally sum the reals in the bin */
  77
  78 GMX_LIBGMX_EXPORT
  79 void extract_binr(t_bin *b, int index, int nr, real r[]);
  80 GMX_LIBGMX_EXPORT
  81 void extract_bind(t_bin *b, int index, int nr, double r[]);
  82 /* Extract values from the bin, starting from index (see add_bin) */
  83
  84 #ifdef __cplusplus
  85 }
  86 #endif
  87
  88 #endif  /* _rbin_h */