include/mdatoms.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
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   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
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  35
  36 #ifndef _mdatoms_h
  37 #define _mdatoms_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 extern t_mdatoms *init_mdatoms(FILE *fp,gmx_mtop_t *mtop,bool bFreeEnergy);
  50
  51 extern void atoms2md(gmx_mtop_t *mtop,t_inputrec *ir,
  52                      int nindex,int *index,
  53                      int start,int homenr,
  54                      t_mdatoms *md);
  55 /* This routine copies the atoms->atom struct into md.
  56  * If index!=NULL only the indexed atoms are copied.
  57  */
  58
  59 extern void update_mdatoms(t_mdatoms *md,real lambda);
  60 /* (Re)set all the mass parameters */
  61
  62 #ifdef __cplusplus
  63 }
  64 #endif
  65
  66 #endif