include/nhash.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.
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  21  * scientific software is very special. Version control is crucial -
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  35
  36 #ifndef _nhash_h
  37 #define _nhash_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 #define MAX_LJQQ 997
  48
  49 typedef struct {
  50   float c6,c12,qq;
  51 } t_ljqq;
  52
  53 extern t_ljqq LJQQ[MAX_LJQQ];
  54
  55 int h_enter(FILE *log,float c6, float c12, float qq);
  56 /* Enters the constants denoted above in the hash-table.
  57  * Returns the index in LJQQ.
  58  */
  59
  60 void h_stat(FILE *log);
  61 /* Print statistics for hashing */
  62
  63 #ifdef __cplusplus
  64 }
  65 #endif
  66
  67 #endif  /* _nhash_h */