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, 8 insertions, 3 deletions

diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c
index 43a52cae..1c9e8504 100644
--- a/libcrystfel/src/predict-refine.c
+++ b/libcrystfel/src/predict-refine.c
@@ -191,16 +191,21 @@ static int pair_peaks(struct image *image, Crystal *cr,
 		struct imagefeature *f;
 		double h, k, l, hd, kd, ld;
 		Reflection *refl;
+		double r[3];
 
 		/* Assume all image "features" are genuine peaks */
 		f = image_get_feature(image->features, i);
 		if ( f == NULL ) continue;
 
+		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);