PR gradient check

5 files changed, 29 insertions, 26 deletions

diff --git a/src/cell.c b/src/cell.c
index ff9ff3d9..ee00248d 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -614,14 +614,6 @@ void cell_print(UnitCell *cell)
 
 #define MAX_CAND (1024)
 
-static int within_tolerance(double a, double b, double percent)
-{
-	double tol = a * (percent/100.0);
-	if ( fabs(b-a) < tol ) return 1;
-	return 0;
-}
-
-
 static int right_handed(struct rvec a, struct rvec b, struct rvec c)
 {
 	struct rvec aCb;
diff --git a/src/geometry.c b/src/geometry.c
index c5e85b12..de2ee1b4 100644
--- a/src/geometry.c
+++ b/src/geometry.c
@@ -217,6 +217,7 @@ static int check_reflection(struct image *image, double mres, int output,
 	refl = add_refl(reflections, h, k, l);
 	set_detector_pos(refl, 0.0, xda, yda);
 	set_partial(refl, rlow, rhigh, part, clamp_low, clamp_high);
+	set_symmetric_indices(refl, h, k, l);
 	set_redundancy(refl, 1);
 
 	if ( output ) {
diff --git a/src/post-refinement.c b/src/post-refinement.c
index 4ebaffd9..285fe037 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -32,23 +32,6 @@
 #define MAX_CYCLES (5)
 
 
-/* Refineable parameters */
-enum {
-	REF_ASX,
-	REF_BSX,
-	REF_CSX,
-	REF_ASY,
-	REF_BSY,
-	REF_CSY,
-	REF_ASZ,
-	REF_BSZ,
-	REF_CSZ,
-	NUM_PARAMS,
-	REF_DIV,
-	REF_R,
-};
-
-
 /* Returns dp/dr at "r" */
 static double partiality_gradient(double r, double profile_radius)
 {
@@ -86,7 +69,7 @@ static double partiality_rgradient(double r, double profile_radius)
 
 
 /* Return the gradient of parameter 'k' given the current status of 'image'. */
-static double gradient(struct image *image, int k, Reflection *refl, double r)
+double gradient(struct image *image, int k, Reflection *refl, double r)
 {
 	double ds, tt, azix, aziy;
 	double nom, den;
diff --git a/src/post-refinement.h b/src/post-refinement.h
index 3c8d8587..5b71cbd5 100644
--- a/src/post-refinement.h
+++ b/src/post-refinement.h
@@ -24,8 +24,28 @@
 #include "utils.h"
 
 
+/* Refineable parameters */
+enum {
+	REF_ASX,
+	REF_BSX,
+	REF_CSX,
+	REF_ASY,
+	REF_BSY,
+	REF_CSY,
+	REF_ASZ,
+	REF_BSZ,
+	REF_CSZ,
+	NUM_PARAMS,
+	REF_DIV,
+	REF_R,
+};
+
+
 extern void pr_refine(struct image *image, const RefList *full,
                       const char *sym);
 
+/* Exported so it can be poked by tests/pr_gradient_check */
+extern double gradient(struct image *image, int k, Reflection *refl, double r);
+
 
 #endif	/* POST_REFINEMENT_H */
diff --git a/src/utils.h b/src/utils.h
index 4433023f..a11cd59e 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -140,6 +140,13 @@ static inline double angle_between(double x1, double y1, double z1,
 	return acos(cosine);
 }
 
+static inline int within_tolerance(double a, double b, double percent)
+{
+	double tol = a * (percent/100.0);
+	if ( fabs(b-a) < fabs(tol) ) return 1;
+	return 0;
+}
+
 
 /* ----------------------------- Useful macros ------------------------------ */