include/edsam.h

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  38
  39 #ifndef _edsam_h
  40 #define _edsam_h
  41 #include "visibility.h"
  42 #include "typedefs.h"
  43
  44 #ifdef __cplusplus
  45 extern "C" {
  46 #endif
  47
  48 void do_edsam(t_inputrec *ir, gmx_large_int_t step,
  49               t_commrec *cr, rvec xs[], rvec v[], matrix box, gmx_edsam_t ed);
  50 /* Essential dynamics constraints, called from constrain() */
  51
  52 GMX_LIBMD_EXPORT
  53 gmx_edsam_t ed_open(int natoms, edsamstate_t *EDstate, int nfile, const t_filenm fnm[],
  54                     unsigned long Flags, const output_env_t oenv, t_commrec *cr);
  55 /* Sets the ED input/output filenames, opens output file */
  56
  57 void init_edsam(gmx_mtop_t *mtop, t_inputrec *ir, t_commrec *cr,
  58                 gmx_edsam_t ed, rvec x[], matrix box, edsamstate_t *edsamstate);
  59 /* Init routine for ED and flooding. Calls init_edi in a loop for every .edi-cycle
  60  * contained in the input file, creates a NULL terminated list of t_edpar structures */
  61
  62 void dd_make_local_ed_indices(gmx_domdec_t *dd, gmx_edsam_t ed);
  63 /* Make a selection of the home atoms for the ED groups.
  64  * Should be called at every domain decomposition. */
  65
  66 void do_flood(t_commrec *cr, t_inputrec *ir, rvec x[], rvec force[], gmx_edsam_t ed,
  67               matrix box, gmx_large_int_t step, gmx_bool bNS);
  68 /* Flooding - called from do_force() */
  69
  70 #ifdef __cplusplus
  71 }
  72 #endif
  73
  74 #endif  /* _edsam_h */