include/mdatoms.h

   1 /*
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   9  *                        VERSION 3.2.0
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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 extern t_mdatoms *init_mdatoms(FILE *fp,gmx_mtop_t *mtop,bool bFreeEnergy);
  46
  47 extern void atoms2md(gmx_mtop_t *mtop,t_inputrec *ir,
  48                      int nindex,int *index,
  49                      int start,int homenr,
  50                      t_mdatoms *md);
  51 /* This routine copies the atoms->atom struct into md.
  52  * If index!=NULL only the indexed atoms are copied.
  53  */
  54
  55 extern void update_mdatoms(t_mdatoms *md,real lambda);
  56 /* (Re)set all the mass parameters */
  57
  58 #endif