include/typedefs.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 _typedefs_h
  31 #define _typedefs_h
  32
  33 static char *SRCID_typedefs_h = "$Id$";
  34
  35 #ifdef CPLUSPLUS
  36 extern "C" {
  37 #endif
  38
  39 #define STRLEN 4096
  40 #define NOTSET -12345
  41
  42 #include <sys/types.h>
  43 #include "sysstuff.h"
  44 #include "types/simple.h"
  45 #include "types/enums.h"
  46 #include "types/block.h"
  47 #include "types/symtab.h"
  48 #include "types/idef.h"
  49 #include "types/atoms.h"
  50 #include "types/topology.h"
  51 #include "types/energy.h"
  52 #include "types/inputrec.h"
  53 #include "types/nsborder.h"
  54 #include "types/ishift.h"
  55 #include "types/graph.h"
  56 #include "types/nrnb.h"
  57 #include "types/nblist.h"
  58 #include "types/nsgrid.h"
  59 #include "types/commrec.h"
  60 #include "types/forcerec.h"
  61 #include "types/mdatom.h"
  62 #include "types/ifunc.h"
  63 #include "types/filenm.h"
  64 #include "types/group.h"
  65 #include "types/drblock.h"
  66 #include "types/parm.h"
  67 #include "types/matrix.h"
  68 #include "types/edsams.h"
  69 #include "types/pulls.h"
  70
  71 /* Functions to initiate and delete structures *
  72  * These functions are defined in gmxlib/typedefs.c
  73  */
  74 extern void init_block(t_block *block);
  75 extern void init_atom (t_atoms *at);
  76 extern void init_top (t_topology *top);
  77 extern void init_inputrec(t_inputrec *ir);
  78 extern void done_block(t_block *block);
  79 extern void done_atom (t_atoms *at);
  80 extern void done_top(t_topology *top);
  81 extern void done_inputrec(t_inputrec *ir);
  82
  83 extern void init_t_atoms(t_atoms *atoms, int natoms, bool bPdbinfo);
  84 /* allocate memory for the arrays, set nr to natoms and nres to 0
  85  * set pdbinfo to NULL or allocate memory for it */
  86
  87 extern void free_t_atoms(t_atoms *atoms);
  88 /* free all the arrays and set the nr and nres to 0 */
  89
  90 #ifdef CPLUSPLUS
  91 }
  92 #endif
  93
  94
  95 #endif  /* _typedefs_h */