+/* Call on MASTER only. Check whether the essential dynamics / flooding
+ * datasets of the checkpoint file are consistent with the provided .edi file. */
+static void crosscheck_edi_file_vs_checkpoint(gmx_edsam_t ed, edsamstate_t *EDstate)
+{
+ t_edpar *edi = NULL; /* points to a single edi data set */
+ int i, edinum;
+
+
+ if (NULL == EDstate->nref || NULL == EDstate->nav)
+ {
+ gmx_fatal(FARGS, "Essential dynamics and flooding can only be switched on (or off) at the\n"
+ "start of a new simulation. If a simulation runs with/without ED constraints,\n"
+ "it must also continue with/without ED constraints when checkpointing.\n"
+ "To switch on (or off) ED constraints, please prepare a new .tpr to start\n"
+ "from without a checkpoint.\n");
+ }
+
+ edi=ed->edpar;
+ edinum = 0;
+ while(edi != NULL)
+ {
+ /* Check number of atoms in the reference and average structures */
+ if (EDstate->nref[edinum] != edi->sref.nr)
+ {
+ gmx_fatal(FARGS, "The number of reference structure atoms in ED dataset #%d is\n"
+ "not the same in .cpt (NREF=%d) and .edi (NREF=%d) files!\n",
+ edinum+1, EDstate->nref[edinum], edi->sref.nr);
+ }
+ if (EDstate->nav[edinum] != edi->sav.nr)
+ {
+ gmx_fatal(FARGS, "The number of average structure atoms in ED dataset #%d is\n"
+ "not the same in .cpt (NREF=%d) and .edi (NREF=%d) files!\n",
+ edinum+1, EDstate->nav[edinum], edi->sav.nr);
+ }
+ edi=edi->next_edi;
+ edinum++;
+ }
+
+ if (edinum != EDstate->nED)
+ {
+ gmx_fatal(FARGS, "The number of essential dynamics / flooding datasets is not consistent.\n"
+ "There are %d ED datasets in .cpt file, but %d in .edi file!\n"
+ "Are you shure this is the correct .edi file?\n", EDstate->nED, edinum);
+ }
+}
+
+
+/* The edsamstate struct stores the information we need to make the ED group
+ * whole again after restarts from a checkpoint file. Here we do the following:
+ * a) If we did not start from .cpt, we prepare the struct for proper .cpt writing,
+ * b) if we did start from .cpt, we copy over the last whole structures from .cpt,
+ * c) in any case, for subsequent checkpoint writing, we set the pointers in
+ * edsamstate to the x_old arrays, which contain the correct PBC representation of
+ * all ED structures at the last time step. */
+static void init_edsamstate(gmx_edsam_t ed, edsamstate_t *EDstate)
+{
+ int i, nr_edi;
+ t_edpar *edi;
+
+
+ snew(EDstate->old_sref_p, EDstate->nED);
+ snew(EDstate->old_sav_p , EDstate->nED);
+
+ /* If we did not read in a .cpt file, these arrays are not yet allocated */
+ if (!EDstate->bFromCpt)
+ {
+ snew(EDstate->nref, EDstate->nED);
+ snew(EDstate->nav , EDstate->nED);
+ }
+
+ /* Loop over all ED/flooding data sets (usually only one, though) */
+ edi = ed->edpar;
+ for (nr_edi = 1; nr_edi <= EDstate->nED; nr_edi++)
+ {
+ /* We always need the last reference and average positions such that
+ * in the next time step we can make the ED group whole again
+ * if the atoms do not have the correct PBC representation */
+ if (EDstate->bFromCpt)
+ {
+ /* Copy the last whole positions of reference and average group from .cpt */
+ for (i=0; i<edi->sref.nr; i++)
+ {
+ copy_rvec(EDstate->old_sref[nr_edi-1][i], edi->sref.x_old[i]);
+ }
+ for (i=0; i<edi->sav.nr ; i++)
+ {
+ copy_rvec(EDstate->old_sav [nr_edi-1][i], edi->sav.x_old [i]);
+ }
+ }
+ else
+ {
+ EDstate->nref[nr_edi-1] = edi->sref.nr;
+ EDstate->nav [nr_edi-1] = edi->sav.nr;
+ }
+
+ /* For subsequent checkpoint writing, set the edsamstate pointers to the edi arrays: */
+ EDstate->old_sref_p[nr_edi-1] = edi->sref.x_old;
+ EDstate->old_sav_p [nr_edi-1] = edi->sav.x_old ;
+
+ edi = edi->next_edi;
+ }
+}
+
+