Tidy up confidence stuff

1 files changed, 38 insertions, 22 deletions

diff --git a/src/refine.c b/src/refine.c
index e1f4939..a264ad6 100644
--- a/src/refine.c
+++ b/src/refine.c
@@ -188,12 +188,19 @@ static void refine_cell_delta(Basis *devcell_try, int comp) {
 	
 }
 
-static void refine_test_confidence(Deviation *d, int nf) {
+static void refine_show_cell(Basis cell) {
+
+	printf("a: %+10.8f %+10.8f %+10.8f\n", cell.a.x/DISPFACTOR, cell.a.y/DISPFACTOR, cell.a.z/DISPFACTOR);
+	printf("b: %+10.8f %+10.8f %+10.8f\n", cell.b.x/DISPFACTOR, cell.b.y/DISPFACTOR, cell.b.z/DISPFACTOR);
+	printf("c: %+10.8f %+10.8f %+10.8f\n", cell.c.x/DISPFACTOR, cell.c.y/DISPFACTOR, cell.c.z/DISPFACTOR);
+	
+}
+
+static Basis refine_test_confidence(Deviation *d, int nf) {
 
 	Basis *devcell;
 	double val, new_val;
-	
-	printf("Testing confidence...\n");
+	Basis confidence;
 	
 	devcell = malloc(sizeof(Basis));
 	devcell->a.x = 0.0e9;  devcell->b.x = 0.0e9;  devcell->c.x = 0.0e9;
@@ -203,48 +210,50 @@ static void refine_test_confidence(Deviation *d, int nf) {
 	
 	devcell->a.x = 1.0e9;
 	new_val = refine_mean_dev(d, nf, devcell, 0);
-	printf("ax: %10.8f\n", (new_val - val)/DISPFACTOR);
+	confidence.a.x = new_val-val;
 	devcell->a.x = 0.0;
 	
 	devcell->a.y = 1.0e9;
 	new_val = refine_mean_dev(d, nf, devcell, 0);
-	printf("ay: %10.8f\n", (new_val - val)/DISPFACTOR);
+	confidence.a.y = new_val-val;
 	devcell->a.y = 0.0;
 	
 	devcell->a.z = 1.0e9;
 	new_val = refine_mean_dev(d, nf, devcell, 0);
-	printf("az: %10.8f\n", (new_val - val)/DISPFACTOR);
+	confidence.a.z = new_val-val;
 	devcell->a.z = 0.0;
 	
 	devcell->b.x = 1.0e9;
 	new_val = refine_mean_dev(d, nf, devcell, 0);
-	printf("bx: %10.8f\n", (new_val - val)/DISPFACTOR);
+	confidence.b.x = new_val-val;
 	devcell->b.x = 0.0;
 	
 	devcell->b.y = 1.0e9;
 	new_val = refine_mean_dev(d, nf, devcell, 0);
-	printf("by: %10.8f\n", (new_val - val)/DISPFACTOR);
+	confidence.b.y = new_val-val;
 	devcell->b.y = 0.0;
 	
 	devcell->b.z = 1.0e9;
 	new_val = refine_mean_dev(d, nf, devcell, 0);
-	printf("bz: %10.8f\n", (new_val - val)/DISPFACTOR);
+	confidence.b.z = new_val-val;
 	devcell->b.z = 0.0;
 	
 	devcell->c.x = 1.0e9;
 	new_val = refine_mean_dev(d, nf, devcell, 0);
-	printf("cx: %10.8f\n", (new_val - val)/DISPFACTOR);
+	confidence.c.x = new_val-val;
 	devcell->c.x = 0.0;
 	
 	devcell->c.y = 1.0e9;
 	new_val = refine_mean_dev(d, nf, devcell, 0);
-	printf("cy: %10.8f\n", (new_val - val)/DISPFACTOR);
+	confidence.c.y = new_val-val;
 	devcell->c.y = 0.0;
 	
 	devcell->c.z = 1.0e9;
 	new_val = refine_mean_dev(d, nf, devcell, 0);
-	printf("cz: %10.8f\n", (new_val - val)/DISPFACTOR);
+	confidence.c.z = new_val-val;
 	devcell->c.z = 0.0;
+	
+	return confidence;
 
 }
 
@@ -258,6 +267,8 @@ double refine_do_cell(ControlContext *ctx) {
 	double mean_dev;
 	double mean_dev_try;
 	int it;
+	Basis conf;
+	double conf_threshold;
 	
 	if ( !ctx->cell_lattice ) {
 		displaywindow_error("No reciprocal unit cell has been found.", ctx->dw);
@@ -365,7 +376,8 @@ double refine_do_cell(ControlContext *ctx) {
 	#endif /* REFINE_DEBUG */
 	
 	/* Test confidence */
-	refine_test_confidence(d, nf);
+	printf("Testing confidence...\n");
+	conf = refine_test_confidence(d, nf);
 	
 	/* Determine direction of steepest gradient */
 	devcell_try = malloc(sizeof(Basis));
@@ -420,18 +432,22 @@ double refine_do_cell(ControlContext *ctx) {
 	#if REFINE_DEBUG
 	printf("Final mean dev (%5i iterations) = %13.8f nm^1\n", it, mean_dev/DISPFACTOR);
 	printf("Final cell deviation:\n");
-	printf("a = %+10.8f %+10.8f %+10.8f nm^-1\n", devcell->a.x/DISPFACTOR, devcell->a.y/DISPFACTOR,
-											devcell->a.z/DISPFACTOR);
-	printf("b = %+10.8f %+10.8f %+10.8f nm^-1\n", devcell->b.x/DISPFACTOR, devcell->b.y/DISPFACTOR,
-											devcell->b.z/DISPFACTOR);
-	printf("c = %+10.8f %+10.8f %+10.8f nm^-1\n", devcell->c.x/DISPFACTOR, devcell->c.y/DISPFACTOR,
-											devcell->c.z/DISPFACTOR);
+	refine_show_cell(*devcell);
+	printf("Confidence:\n");
+	refine_show_cell(conf);
 	#endif /* REFINE_DEBUG */
 	
 	/* Apply the final values to the cell */
-	ctx->cell->a.x += devcell->a.x;	ctx->cell->b.x += devcell->b.x;	ctx->cell->c.x += devcell->c.x;
-	ctx->cell->a.y += devcell->a.y;	ctx->cell->b.y += devcell->b.y;	ctx->cell->c.y += devcell->c.y;
-	ctx->cell->a.z += devcell->a.z;	ctx->cell->b.z += devcell->b.z;	ctx->cell->c.z += devcell->c.z;
+	conf_threshold = 2.5;
+	if ( conf.a.x > conf_threshold ) ctx->cell->a.x += devcell->a.x;
+	if ( conf.a.y > conf_threshold ) ctx->cell->a.y += devcell->a.y;
+	if ( conf.a.z > conf_threshold ) ctx->cell->a.z += devcell->a.z;
+	if ( conf.b.x > conf_threshold ) ctx->cell->b.x += devcell->b.x;
+	if ( conf.b.y > conf_threshold ) ctx->cell->b.y += devcell->b.y;
+	if ( conf.b.z > conf_threshold ) ctx->cell->b.z += devcell->b.z;
+	if ( conf.c.x > conf_threshold ) ctx->cell->c.x += devcell->c.x;
+	if ( conf.c.y > conf_threshold ) ctx->cell->c.y += devcell->c.y;
+	if ( conf.c.z > conf_threshold ) ctx->cell->c.z += devcell->c.z;
 	
 	ctx->images->images[ctx->dw->cur_image].rflist = NULL;
 	reproject_lattice_changed(ctx);