include/rdgroup.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
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  18  * of the License, or (at your option) any later version.
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  35
  36 #ifndef _rdgroup_h
  37 #define _rdgroup_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 extern void check_index(char *gname,int n,atom_id index[],
  50                         char *traj,int natoms);
  51 /* Checks if any index is smaller than zero or larger than natoms,
  52  * if so a fatal_error is given with the gname (if gname=NULL, "Index" is used)
  53  * and traj (if traj=NULL, "the trajectory" is used).
  54  */
  55
  56 void rd_index(const char *statfile,int ngrps,int isize[],
  57               atom_id *index[],char *grpnames[]);
  58 /* Assume the group file is generated, so the
  59  * format need not be user-friendly. The format is:
  60  * nr of groups, total nr of atoms
  61  * for each group: name nr of element, elements
  62  * The function opens a file, reads ngrps groups, puts the
  63  * sizes in isize, the atom_id s in index and the names of
  64  * the groups in grpnames.
  65  *
  66  * It is also assumed, that when ngrps groups are requested
  67  * memory has been allocated for ngrps index arrays, and that
  68  * the dimension of the isize and grpnames arrays are ngrps.
  69  */
  70
  71 void rd_index_nrs(char *statfile,int ngrps,int isize[],
  72                   atom_id *index[],char *grpnames[],int grpnr[]);
  73 /* the same but also reads the number of the selected group*/
  74
  75 void get_index(t_atoms *atoms, const char *fnm, int ngrps,
  76                int isize[], atom_id *index[],char *grpnames[]);
  77 /* Does the same as rd_index, but if the fnm pointer is NULL it
  78  * will not read from fnm, but it will make default index groups
  79  * for the atoms in *atoms.
  80  */
  81
  82 #ifdef __cplusplus
  83 }
  84 #endif
  85
  86 #endif  /* _rdgroup_h */