Make panel assignments invariant during prediction- and post-refinement

Reflections appearing and disappearing are problematic when trying to do a
least-squares refinement.  Therefore, assume that reflections stay on
panel and keep them under consideration even if their partialities go to
zero (i.e. they drift off Bragg).  This should stabilise both
refinements, and simplifies quite a lot of code.

Collateral "damage": the old "select_intersection()" is now gone.

1 files changed, 28 insertions, 17 deletions

diff --git a/libcrystfel/src/reflist.c b/libcrystfel/src/reflist.c
index 33c1f948..795894a1 100644
--- a/libcrystfel/src/reflist.c
+++ b/libcrystfel/src/reflist.c
@@ -75,10 +75,7 @@ struct _refldata {
 	/* Location in image */
 	double fs;
 	double ss;
-
-	/* The distance from the exact Bragg position to the coordinates
-	 * given above. */
-	double excitation_error;
+	struct panel *panel;
 
 	/* Non-zero if this reflection can be used for scaling */
 	int scalable;
@@ -316,29 +313,31 @@ Reflection *next_found_refl(Reflection *refl)
 
 /********************************** Getters ***********************************/
 
+
 /**
- * get_excitation_error:
+ * get_detector_pos:
  * @refl: A %Reflection
+ * @fs: Location at which to store the fast scan offset of the reflection
+ * @ss: Location at which to store the slow scan offset of the reflection
  *
- * Returns: The excitation error for the reflection.
  **/
-double get_excitation_error(const Reflection *refl)
+void get_detector_pos(const Reflection *refl, double *fs, double *ss)
 {
-	return refl->data.excitation_error;
+	*fs = refl->data.fs;
+	*ss = refl->data.ss;
 }
 
 
 /**
- * get_detector_pos:
+ * get_panel:
  * @refl: A %Reflection
- * @fs: Location at which to store the fast scan offset of the reflection
- * @ss: Location at which to store the slow scan offset of the reflection
+ *
+ * Returns: the panel which the reflection appears on
  *
  **/
-void get_detector_pos(const Reflection *refl, double *fs, double *ss)
+struct panel *get_panel(const Reflection *refl)
 {
-	*fs = refl->data.fs;
-	*ss = refl->data.ss;
+	return refl->data.panel;
 }
 
 
@@ -570,20 +569,32 @@ void copy_data(Reflection *to, const Reflection *from)
 /**
  * set_detector_pos:
  * @refl: A %Reflection
- * @exerr: The excitation error for this reflection
  * @fs: The fast scan offset of the reflection
  * @ss: The slow scan offset of the reflection
  *
  **/
-void set_detector_pos(Reflection *refl, double exerr, double fs, double ss)
+void set_detector_pos(Reflection *refl, double fs, double ss)
 {
-	refl->data.excitation_error = exerr;
 	refl->data.fs = fs;
 	refl->data.ss = ss;
 }
 
 
 /**
+ * set_panel:
+ * @refl: A %Reflection
+ * @panel: Pointer to the panel structure on which the reflection appears
+ *
+ * Note that the pointer will be stored, not the contents of the structure.
+ *
+ **/
+void set_panel(Reflection *refl, struct panel *p)
+{
+	refl->data.panel = p;
+}
+
+
+/**
  * set_partial:
  * @refl: A %Reflection
  * @rlow: The "low" excitation error