include/edsam.h

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  35
  36 #ifndef _edsam_h
  37 #define _edsam_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 void do_edsam(t_inputrec *ir,gmx_large_int_t step,t_mdatoms *md,
  50                      t_commrec *cr,rvec xs[],rvec v[],matrix box,gmx_edsam_t ed);
  51 /* Essential dynamics constraints, called from constrain() */
  52
  53 extern gmx_edsam_t ed_open(int nfile,const t_filenm fnm[],unsigned long Flags,t_commrec *cr);
  54 /* Sets the ED input/output filenames, opens output (.edo) file */
  55
  56 extern void init_edsam(gmx_mtop_t *mtop,t_inputrec *ir,t_commrec *cr,
  57                        gmx_edsam_t ed, rvec x[], matrix box);
  58 /* Init routine for ED and flooding. Calls init_edi in a loop for every .edi-cycle
  59  * contained in the input file, creates a NULL terminated list of t_edpar structures */
  60
  61 extern void dd_make_local_ed_indices(gmx_domdec_t *dd, gmx_edsam_t ed);
  62 /* Make a selection of the home atoms for the ED groups.
  63  * Should be called at every domain decomposition. */
  64
  65 extern void do_flood(FILE *log, t_commrec *cr, rvec x[],rvec force[], gmx_edsam_t ed,
  66         matrix box, gmx_large_int_t step);
  67 /* Flooding - called from do_force() */
  68
  69 #ifdef __cplusplus
  70 }
  71 #endif
  72
  73 #endif  /* _edsam_h */