include/mdatoms.h

   1 /*
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   9  *                        VERSION 3.2.0
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
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  15  * This program is free software; you can redistribute it and/or
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  35
  36 #ifndef _mdatoms_h
  37 #define _mdatoms_h
  38 #include "visibility.h"
  39 #include "typedefs.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45 GMX_LIBMD_EXPORT
  46 t_mdatoms *init_mdatoms(FILE *fp,gmx_mtop_t *mtop,gmx_bool bFreeEnergy);
  47
  48 GMX_LIBMD_EXPORT
  49 void atoms2md(gmx_mtop_t *mtop,t_inputrec *ir,
  50                      int nindex,int *index,
  51                      int start,int homenr,
  52                      t_mdatoms *md);
  53 /* This routine copies the atoms->atom struct into md.
  54  * If index!=NULL only the indexed atoms are copied.
  55  */
  56
  57 GMX_LIBMD_EXPORT
  58 void update_mdatoms(t_mdatoms *md,real lambda);
  59 /* (Re)set all the mass parameters */
  60
  61 #ifdef __cplusplus
  62 }
  63 #endif
  64
  65 #endif