Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / legacyheaders / edsam.h

diff --git a/src/gromacs/legacyheaders/edsam.h b/src/gromacs/legacyheaders/edsam.h
index 564d61128b09d99daa6df36b9b0b0eb33bb2618b..c4f9c6e7fe96d198a8a215fcb9932a5a1757bc7d 100644 (file)
--- a/src/gromacs/legacyheaders/edsam.h
+++ b/src/gromacs/legacyheaders/edsam.h
@@ -42,15 +42,16 @@
 extern "C" {
 #endif
 
-void do_edsam(t_inputrec *ir,gmx_large_int_t step,t_mdatoms *md,
+void do_edsam(t_inputrec *ir,gmx_large_int_t step,
                      t_commrec *cr,rvec xs[],rvec v[],matrix box,gmx_edsam_t ed);
 /* Essential dynamics constraints, called from constrain() */
 
-gmx_edsam_t ed_open(int nfile,const t_filenm fnm[],unsigned long Flags,t_commrec *cr);
-/* Sets the ED input/output filenames, opens output (.edo) file */
+gmx_edsam_t ed_open(int natoms, edsamstate_t *EDstate, int nfile,const t_filenm fnm[],
+        unsigned long Flags, const output_env_t oenv, t_commrec *cr);
+/* Sets the ED input/output filenames, opens output file */
 
 void init_edsam(gmx_mtop_t *mtop,t_inputrec *ir,t_commrec *cr,
-                       gmx_edsam_t ed, rvec x[], matrix box);
+                       gmx_edsam_t ed, rvec x[], matrix box, edsamstate_t *edsamstate);
 /* Init routine for ED and flooding. Calls init_edi in a loop for every .edi-cycle 
  * contained in the input file, creates a NULL terminated list of t_edpar structures */
 
@@ -58,7 +59,7 @@ void dd_make_local_ed_indices(gmx_domdec_t *dd, gmx_edsam_t ed);
 /* Make a selection of the home atoms for the ED groups. 
  * Should be called at every domain decomposition. */
  
-void do_flood(FILE *log, t_commrec *cr, rvec x[],rvec force[], gmx_edsam_t ed,
+void do_flood(t_commrec *cr, t_inputrec *ir, rvec x[],rvec force[], gmx_edsam_t ed,
         matrix box, gmx_large_int_t step, gmx_bool bNS);
 /* Flooding - called from do_force() */