include/edsam.h

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  35
  36 #ifndef _edsam_h
  37 #define _edsam_h
  38
  39 #include "typedefs.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45 void do_edsam(t_inputrec *ir,gmx_large_int_t step,t_mdatoms *md,
  46                      t_commrec *cr,rvec xs[],rvec v[],matrix box,gmx_edsam_t ed);
  47 /* Essential dynamics constraints, called from constrain() */
  48
  49 gmx_edsam_t ed_open(int nfile,const t_filenm fnm[],unsigned long Flags,t_commrec *cr);
  50 /* Sets the ED input/output filenames, opens output (.edo) file */
  51
  52 void init_edsam(gmx_mtop_t *mtop,t_inputrec *ir,t_commrec *cr,
  53                        gmx_edsam_t ed, rvec x[], matrix box);
  54 /* Init routine for ED and flooding. Calls init_edi in a loop for every .edi-cycle
  55  * contained in the input file, creates a NULL terminated list of t_edpar structures */
  56
  57 void dd_make_local_ed_indices(gmx_domdec_t *dd, gmx_edsam_t ed);
  58 /* Make a selection of the home atoms for the ED groups.
  59  * Should be called at every domain decomposition. */
  60
  61 void do_flood(FILE *log, t_commrec *cr, rvec x[],rvec force[], gmx_edsam_t ed,
  62         matrix box, gmx_large_int_t step);
  63 /* Flooding - called from do_force() */
  64
  65 #ifdef __cplusplus
  66 }
  67 #endif
  68
  69 #endif  /* _edsam_h */