Get rid of ImageFeature->rx,ry,rz

These needed to be kept up to date with a call to map_all_peaks every
time anything changed - wavelength, detector position etc.  Not doing so
has already led to bugs in another branch, and probably already causes
problems on this branch.

This patch eliminates the rx,ry,rz completely.  Anyone who needs
reciprocal space coordinates for a peak is now responsible for calling
detgeom_transform_coords themselves.

1 files changed, 18 insertions, 12 deletions

diff --git a/libcrystfel/src/integration.c b/libcrystfel/src/integration.c
index 4a66363b..c15d66ba 100644
--- a/libcrystfel/src/integration.c
+++ b/libcrystfel/src/integration.c
@@ -1533,7 +1533,7 @@ int integrate_rings_once(Reflection *refl,
 }
 
 
-static double estimate_resolution(UnitCell *cell, ImageFeatureList *flist)
+static double estimate_resolution(UnitCell *cell, struct image *image)
 {
 	int i;
 	const double min_dist = 0.25;
@@ -1549,27 +1549,33 @@ static double estimate_resolution(UnitCell *cell, ImageFeatureList *flist)
 		return INFINITY;
 	}
 
-	for ( i=0; i<image_feature_count(flist); i++ ) {
+	for ( i=0; i<image_feature_count(image->features); i++ ) {
 
 		struct imagefeature *f;
 		double h, k, l, hd, kd, ld;
-
-		/* Assume all image "features" are genuine peaks */
-		f = image_get_feature(flist, i);
-		if ( f == NULL ) continue;
-
 		double ax, ay, az;
 		double bx, by, bz;
 		double cx, cy, cz;
+		double r[3];
+
+		/* Assume all image "features" are genuine peaks */
+		f = image_get_feature(image->features, i);
+		if ( f == NULL ) continue;
 
 		cell_get_cartesian(cell,
-		                   &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
+		                   &ax, &ay, &az,
+		                   &bx, &by, &bz,
+		                   &cx, &cy, &cz);
+
+		detgeom_transform_coords(&image->detgeom->panels[f->pn],
+		                         f->fs, f->ss, image->lambda,
+		                         r);
 
 		/* Decimal and fractional Miller indices of nearest
 		 * reciprocal lattice point */
-		hd = f->rx * ax + f->ry * ay + f->rz * az;
-		kd = f->rx * bx + f->ry * by + f->rz * bz;
-		ld = f->rx * cx + f->ry * cy + f->rz * cz;
+		hd = r[0] * ax + r[1] * ay + r[2] * az;
+		kd = r[0] * bx + r[1] * by + r[2] * bz;
+		ld = r[0] * cx + r[1] * cy + r[2] * cz;
 		h = lrint(hd);
 		k = lrint(kd);
 		l = lrint(ld);
@@ -1680,7 +1686,7 @@ void integrate_all_5(struct image *image, IntegrationMethod meth,
 		}
 
 		res = estimate_resolution(crystal_get_cell(image->crystals[i]),
-		                          image->features);
+		                          image);
 		crystal_set_resolution_limit(image->crystals[i], res);
 
 		list = predict_to_res(image->crystals[i], res+push_res);