src/kernel/x2top.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  * GRowing Old MAkes el Chrono Sweat
  28  */
  29
  30 #ifndef _x2top_h
  31 #define _x2top_h
  32
  33 static char *SRCID_x2top_h = "$Id$";
  34
  35
  36 #include <stdio.h>
  37
  38 typedef struct {
  39   char *elem,*type;
  40   int  nbonds;
  41   char **bond;
  42 } t_nm2type;
  43
  44 extern t_nm2type *rd_nm2type(char *ff,int *nnm);
  45 /* Read the name 2 type database. nnm is the number of entries
  46  * ff is the force field.
  47  */
  48
  49 extern void dump_nm2type(FILE *fp,int nnm,t_nm2type nm2t[]);
  50 /* Dump the database for debugging. Can be reread by the program */
  51
  52 extern char *nm2type(int nnm,t_nm2type nm2t[],char *nm,int nbonds);
  53 /* Try to determine the atomtype (force field dependent) for an element */
  54
  55 #endif