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 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Green Red Orange Magenta Azure Cyan Skyblue
  28  */
  29
  30 #ifndef _rdgroup_h
  31 #define _rdgroup_h
  32
  33 static char *SRCID_rdgroup_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) rdgroup.h 1.15 2/2/97"
  37 #endif /* HAVE_IDENT */
  38 #include <typedefs.h>
  39
  40 #ifdef CPLUSPLUS
  41 extern "C" {
  42 #endif
  43
  44 t_block *init_index(char *gfile, char ***grpname);
  45 /* Lower level routine than the next */
  46
  47 void rd_index(char *statfile,int ngrps,int isize[],
  48               atom_id *index[],char *grpnames[]);
  49 /* Assume the group file is generated, so the
  50  * format need not be user-friendly. The format is:
  51  * nr of groups, total nr of atoms
  52  * for each group: name nr of element, elements
  53  * The function opens a file, reads ngrps groups, puts the
  54  * sizes in isize, the atom_id s in index and the names of
  55  * the groups in grpnames.
  56  *
  57  * It is also assumed, that when ngrps groups are requested
  58  * memory has been allocated for ngrps index arrays, and that
  59  * the dimension of the isize and grpnames arrays are ngrps.
  60  */
  61
  62 void rd_index_nrs(char *statfile,int ngrps,int isize[],
  63                   atom_id *index[],char *grpnames[],int grpnr[]);
  64 /* the same but also reads the number of the selected group*/
  65
  66 void get_index(t_atoms *atoms, char *fnm, int ngrps,
  67                int isize[], atom_id *index[],char *grpnames[]);
  68 /* Does the same as rd_index, but if the fnm pointer is NULL it
  69  * will not read from fnm, but it will make default index groups
  70  * for the atoms in *atoms.
  71  */
  72
  73 #ifdef CPLUSPLUS
  74 }
  75 #endif
  76
  77 #endif  /* _rdgroup_h */