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
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #ifndef _rdgroup_h
  37 #define _rdgroup_h
  38
  39 #include "typedefs.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45 void check_index(char *gname,int n,atom_id index[],
  46                         char *traj,int natoms);
  47 /* Checks if any index is smaller than zero or larger than natoms,
  48  * if so a fatal_error is given with the gname (if gname=NULL, "Index" is used)
  49  * and traj (if traj=NULL, "the trajectory" is used).
  50  */
  51
  52 void rd_index(const char *statfile,int ngrps,int isize[],
  53               atom_id *index[],char *grpnames[]);
  54 /* Assume the group file is generated, so the
  55  * format need not be user-friendly. The format is:
  56  * nr of groups, total nr of atoms
  57  * for each group: name nr of element, elements
  58  * The function opens a file, reads ngrps groups, puts the
  59  * sizes in isize, the atom_id s in index and the names of
  60  * the groups in grpnames.
  61  *
  62  * It is also assumed, that when ngrps groups are requested
  63  * memory has been allocated for ngrps index arrays, and that
  64  * the dimension of the isize and grpnames arrays are ngrps.
  65  */
  66
  67 void rd_index_nrs(char *statfile,int ngrps,int isize[],
  68                   atom_id *index[],char *grpnames[],int grpnr[]);
  69 /* the same but also reads the number of the selected group*/
  70
  71 void get_index(t_atoms *atoms, const char *fnm, int ngrps,
  72                int isize[], atom_id *index[],char *grpnames[]);
  73 /* Does the same as rd_index, but if the fnm pointer is NULL it
  74  * will not read from fnm, but it will make default index groups
  75  * for the atoms in *atoms.
  76  */
  77
  78 #ifdef __cplusplus
  79 }
  80 #endif
  81
  82 #endif  /* _rdgroup_h */