src/kernel/g_x2top.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 3.3.3
  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) 2001-2008, 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  * Groningen Machine for Chemical Simulation
  34  */
  35
  36 #ifndef _x2top_h
  37 #define _x2top_h
  38
  39
  40 #include <stdio.h>
  41
  42 typedef struct {
  43   char   *elem,*type;
  44   double q,m;
  45   int    nbonds;
  46   char   **bond;
  47   double *blen;
  48 } t_nm2type;
  49
  50 extern t_nm2type *rd_nm2type(const char *ffdir,int *nnm);
  51 /* Read the name 2 type database. nnm is the number of entries
  52  * ff is the force field.
  53  */
  54
  55 extern void dump_nm2type(FILE *fp,int nnm,t_nm2type nm2t[]);
  56 /* Dump the database for debugging. Can be reread by the program */
  57
  58 extern int nm2type(int nnm,t_nm2type nm2t[],t_symtab *tab,t_atoms *atoms,
  59                    gpp_atomtype_t atype,int *nbonds,t_params *bond);
  60 /* Try to determine the atomtype (force field dependent) for the atoms
  61  * with help of the bond list
  62  */
  63
  64 #endif