1 files changed, 49 insertions, 4 deletions

diff --git a/src/refine.c b/src/refine.c
index 4d2a12e..b56cc05 100644
--- a/src/refine.c
+++ b/src/refine.c
@@ -26,6 +26,8 @@
 #include "reproject.h"
 #include "mapping.h"
 #include "refine.h"
+#include "gtk-valuegraph.h"
+#include "utils.h"
 
 /* A simplex is an array of ten of these */
 typedef struct {
@@ -42,24 +44,62 @@ typedef struct {
 void refine_do_sequence(ControlContext *ctx) {
 
 	double omega_offs;
-
-	for ( omega_offs=-2.0; omega_offs<=2.0; omega_offs+=0.01 ) {
+	int idx;
+	double *fit_vals;
+	GtkWidget *window_fit;
+	GtkWidget *graph_fit;
+	double fit_best, omega_offs_best;
+	int j;
+	
+	fit_vals = malloc(401*sizeof(double));
+	idx = 0;
+	
+	fit_best = 1000.0e9;
+	omega_offs_best = 0.0;
+	for ( omega_offs=-deg2rad(2.0); omega_offs<=deg2rad(2.0); omega_offs+=deg2rad(0.01) ) {
 
 		double fit;
 		int i;
+		Basis cell_copy;
+		
+		cell_copy = *ctx->cell;
 		
 		for ( i=0; i<ctx->images->n_images; i++ ) {
 			ctx->images->images[i].omega += omega_offs;
 		}
+		reproject_lattice_changed(ctx);
 		
 		fit = refine_do_cell(ctx);
-		printf("RF:                           omega_offs=%f, fit=%f nm^-1\n", omega_offs, fit/1e9);
+		printf("RF:                           omega_offs=%f deg, fit=%f nm^-1\n", rad2deg(omega_offs), fit/1e9);
+		fit_vals[idx++] = fit;
+		if ( fit < fit_best ) {
+			fit_best = fit;
+			omega_offs_best = omega_offs;
+		}
 		
 		for ( i=0; i<ctx->images->n_images; i++ ) {
 			ctx->images->images[i].omega -= omega_offs;
 		}
+		*ctx->cell = cell_copy;
 
 	}
+	
+	window_fit = gtk_window_new(GTK_WINDOW_TOPLEVEL);
+	gtk_window_set_default_size(GTK_WINDOW(window_fit), 640, 256);
+	gtk_window_set_title(GTK_WINDOW(window_fit), "Omega-Search Graph: Fit");
+	graph_fit = gtk_value_graph_new();
+	gtk_value_graph_set_data(GTK_VALUE_GRAPH(graph_fit), fit_vals, idx);
+	gtk_container_add(GTK_CONTAINER(window_fit), graph_fit);
+	gtk_widget_show_all(window_fit);
+	
+	/* Perform final refinement */
+	refine_do_cell(ctx);
+	printf("Best omega offset = %f deg (%f nm^-1)\n", rad2deg(omega_offs_best), fit_best/1e9);
+	for ( j=0; j<ctx->images->n_images; j++ ) {
+		ctx->images->images[j].omega += omega_offs_best;
+	}
+	reproject_lattice_changed(ctx);
+	mapping_adjust_axis(ctx, omega_offs_best);
 
 }
 
@@ -318,11 +358,16 @@ double refine_do_cell(ControlContext *ctx) {
 //		printf("Simplex method iteration %i\n", it);
 		conv = refine_iteration(s, d, nf);
 		if ( conv < tol ) {
-			printf("Converged after %i iterations (%f)\n", it, conv);
+			printf("Converged after %i iterations (%f nm^-1)\n", it, conv/1e9);
 			break;
 		}
 	}
 	
+	/* Apply the final values to the cell */
+	ctx->cell->a.x += s[0].dax;	ctx->cell->b.x += s[0].dbx;	ctx->cell->c.x += s[0].dcx;
+	ctx->cell->a.y += s[0].day;	ctx->cell->b.y += s[0].dby;	ctx->cell->c.y += s[0].dcy;
+	ctx->cell->a.z += s[0].daz;	ctx->cell->b.z += s[0].dbz;	ctx->cell->c.z += s[0].dcz;
+	
 	ctx->images->images[ctx->dw->cur_image].rflist = NULL;
 	reproject_lattice_changed(ctx);
 	displaywindow_update(ctx->dw);