include/rdgroup.h

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Getting the Right Output Means no Artefacts in Calculating Stuff
  31  */
  32
  33 #ifndef _rdgroup_h
  34 #define _rdgroup_h
  35
  36 static char *SRCID_rdgroup_h = "$Id$";
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #ifdef HAVE_IDENT
  42 #ident  "@(#) rdgroup.h 1.15 2/2/97"
  43 #endif /* HAVE_IDENT */
  44 #include <typedefs.h>
  45
  46 #ifdef CPLUSPLUS
  47 extern "C" {
  48 #endif
  49
  50 extern void check_index(char *gname,int n,atom_id index[],
  51                         char *traj,int natoms);
  52 /* Checks if any index is smaller than zero or larger than natoms,
  53  * if so a fatal_error is given with the gname (if gname=NULL, "Index" is used)
  54  * and traj (if traj=NULL, "the trajectory" is used).
  55  */
  56
  57 t_block *init_index(char *gfile, char ***grpname);
  58 /* Lower level routine than the next */
  59
  60 void rd_index(char *statfile,int ngrps,int isize[],
  61               atom_id *index[],char *grpnames[]);
  62 /* Assume the group file is generated, so the
  63  * format need not be user-friendly. The format is:
  64  * nr of groups, total nr of atoms
  65  * for each group: name nr of element, elements
  66  * The function opens a file, reads ngrps groups, puts the
  67  * sizes in isize, the atom_id s in index and the names of
  68  * the groups in grpnames.
  69  *
  70  * It is also assumed, that when ngrps groups are requested
  71  * memory has been allocated for ngrps index arrays, and that
  72  * the dimension of the isize and grpnames arrays are ngrps.
  73  */
  74
  75 void rd_index_nrs(char *statfile,int ngrps,int isize[],
  76                   atom_id *index[],char *grpnames[],int grpnr[]);
  77 /* the same but also reads the number of the selected group*/
  78
  79 void get_index(t_atoms *atoms, char *fnm, int ngrps,
  80                int isize[], atom_id *index[],char *grpnames[]);
  81 /* Does the same as rd_index, but if the fnm pointer is NULL it
  82  * will not read from fnm, but it will make default index groups
  83  * for the atoms in *atoms.
  84  */
  85
  86 #ifdef CPLUSPLUS
  87 }
  88 #endif
  89
  90 #endif  /* _rdgroup_h */