Factorise dr/da part of gradient calculation for PR and prediction

7 files changed, 209 insertions, 272 deletions

diff --git a/libcrystfel/src/geometry.c b/libcrystfel/src/geometry.c
index 35492fde..66786cdb 100644
--- a/libcrystfel/src/geometry.c
+++ b/libcrystfel/src/geometry.c
@@ -297,6 +297,87 @@ static Reflection *check_reflection(struct image *image, Crystal *cryst,
 }
 
 
+double r_gradient(UnitCell *cell, int k, Reflection *refl, struct image *image)
+{
+	double azi;
+	double asx, asy, asz;
+	double bsx, bsy, bsz;
+	double csx, csy, csz;
+	double xl, yl, zl;
+	signed int hs, ks, ls;
+	double rlow, rhigh, p;
+	double philow, phihigh, phi;
+	double khigh, klow;
+	double tl, cet, cez;
+
+	get_partial(refl, &rlow, &rhigh, &p);
+
+	get_symmetric_indices(refl, &hs, &ks, &ls);
+
+	cell_get_reciprocal(cell, &asx, &asy, &asz,
+	                          &bsx, &bsy, &bsz,
+	                          &csx, &csy, &csz);
+	xl = hs*asx + ks*bsx + ls*csx;
+	yl = hs*asy + ks*bsy + ls*csy;
+	zl = hs*asz + ks*bsz + ls*csz;
+
+	/* "low" gives the largest Ewald sphere (wavelength short => k large)
+	 * "high" gives the smallest Ewald sphere (wavelength long => k small)
+	 */
+	klow = 1.0/(image->lambda - image->lambda*image->bw/2.0);
+	khigh = 1.0/(image->lambda + image->lambda*image->bw/2.0);
+
+	tl = sqrt(xl*xl + yl*yl);
+
+	cet = -sin(image->div/2.0) * klow;
+	cez = -cos(image->div/2.0) * klow;
+	philow = angle_between_2d(tl-cet, zl-cez, 0.0, 1.0);
+
+	cet = -sin(image->div/2.0) * khigh;
+	cez = -cos(image->div/2.0) * khigh;
+	phihigh = angle_between_2d(tl-cet, zl-cez, 0.0, 1.0);
+
+	/* Approximation: philow and phihigh are very similar */
+	phi = (philow + phihigh) / 2.0;
+
+	azi = atan2(yl, xl);
+
+	switch ( k ) {
+
+		case GPARAM_ASX :
+		return - hs * sin(phi) * cos(azi);
+
+		case GPARAM_BSX :
+		return - ks * sin(phi) * cos(azi);
+
+		case GPARAM_CSX :
+		return - ls * sin(phi) * cos(azi);
+
+		case GPARAM_ASY :
+		return - hs * sin(phi) * sin(azi);
+
+		case GPARAM_BSY :
+		return - ks * sin(phi) * sin(azi);
+
+		case GPARAM_CSY :
+		return - ls * sin(phi) * sin(azi);
+
+		case GPARAM_ASZ :
+		return - hs * cos(phi);
+
+		case GPARAM_BSZ :
+		return - ks * cos(phi);
+
+		case GPARAM_CSZ :
+		return - ls * cos(phi);
+
+	}
+
+	ERROR("No r gradient defined for parameter %i\n", k);
+	abort();
+}
+
+
 RefList *find_intersections(struct image *image, Crystal *cryst,
                             PartialityModel pmodel)
 {
diff --git a/libcrystfel/src/geometry.h b/libcrystfel/src/geometry.h
index 162c0355..e0d21dda 100644
--- a/libcrystfel/src/geometry.h
+++ b/libcrystfel/src/geometry.h
@@ -61,12 +61,31 @@ typedef enum {
 
 } PartialityModel;
 
+
+/* Enumeration of parameters which may want to be refined */
+enum {
+	GPARAM_ASX,
+	GPARAM_ASY,
+	GPARAM_ASZ,
+	GPARAM_BSX,
+	GPARAM_BSY,
+	GPARAM_BSZ,
+	GPARAM_CSX,
+	GPARAM_CSY,
+	GPARAM_CSZ,
+	GPARAM_R,
+	GPARAM_DIV,
+};
+
+
 extern RefList *find_intersections(struct image *image, Crystal *cryst,
                                    PartialityModel pmodel);
 extern RefList *find_intersections_to_res(struct image *image, Crystal *cryst,
                                           PartialityModel pmodel,
 					  double max_res);
 
+extern double r_gradient(UnitCell *cell, int k, Reflection *refl,
+                         struct image *image);
 extern void update_partialities(Crystal *cryst, PartialityModel pmodel);
 extern void polarisation_correction(RefList *list, UnitCell *cell,
                                     struct image *image);
diff --git a/src/post-refinement.c b/src/post-refinement.c
index 745e5bd7..a532cd07 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -54,6 +54,8 @@
 /* Maximum number of iterations of NLSq to do for each image per macrocycle. */
 #define MAX_CYCLES (10)
 
+/* Number of parameters to refine, in the order they appear in the enum */
+#define NUM_PARAMS (9)
 
 /* Returns dp(gauss)/dr at "r" */
 static double gaussian_fraction_gradient(double r, double R)
@@ -179,27 +181,17 @@ static double volume_fraction(double rlow, double rhigh, double pr,
  * of 'image'. */
 double p_gradient(Crystal *cr, int k, Reflection *refl, PartialityModel pmodel)
 {
-	double azi;
 	double glow, ghigh;
-	double asx, asy, asz;
-	double bsx, bsy, bsz;
-	double csx, csy, csz;
-	double xl, yl, zl;
-	double ds;
-	signed int hs, ks, ls;
 	double rlow, rhigh, p;
-	double philow, phihigh, phi;
-	double khigh, klow;
-	double tl, cet, cez;
 	struct image *image = crystal_get_image(cr);
 	double R = crystal_get_profile_radius(cr);
-	double D, psph;
 
 	get_partial(refl, &rlow, &rhigh, &p);
 
-	if ( k == REF_R ) {
+	if ( k == GPARAM_R ) {
 
 		double Rglow, Rghigh;
+		double D, psph;
 
 		D = rlow - rhigh;
 		psph = volume_fraction(rlow, rhigh, R, pmodel);
@@ -215,78 +207,21 @@ double p_gradient(Crystal *cr, int k, Reflection *refl, PartialityModel pmodel)
 	glow = partiality_gradient(rlow, R, pmodel, rlow, rhigh);
 	ghigh = partiality_gradient(rhigh, R, pmodel, rlow, rhigh);
 
-	get_symmetric_indices(refl, &hs, &ks, &ls);
-	ds = 2.0 * resolution(crystal_get_cell(cr), hs, ks, ls);
-
-	cell_get_reciprocal(crystal_get_cell(cr), &asx, &asy, &asz,
-	                                          &bsx, &bsy, &bsz,
-	                                          &csx, &csy, &csz);
-	xl = hs*asx + ks*bsx + ls*csx;
-	yl = hs*asy + ks*bsy + ls*csy;
-	zl = hs*asz + ks*bsz + ls*csz;
-
-	/* "low" gives the largest Ewald sphere (wavelength short => k large)
-	 * "high" gives the smallest Ewald sphere (wavelength long => k small)
-	 */
-	klow = 1.0/(image->lambda - image->lambda*image->bw/2.0);
-	khigh = 1.0/(image->lambda + image->lambda*image->bw/2.0);
-
-	tl = sqrt(xl*xl + yl*yl);
+	if ( k == GPARAM_DIV ) {
 
-	cet = -sin(image->div/2.0) * klow;
-	cez = -cos(image->div/2.0) * klow;
-	philow = angle_between_2d(tl-cet, zl-cez, 0.0, 1.0);
-
-	cet = -sin(image->div/2.0) * khigh;
-	cez = -cos(image->div/2.0) * khigh;
-	phihigh = angle_between_2d(tl-cet, zl-cez, 0.0, 1.0);
-
-	/* Approximation: philow and phihigh are very similar */
-	phi = (philow + phihigh) / 2.0;
-
-	azi = atan2(yl, xl);
-
-	/* For many gradients, just multiply the above number by the gradient
-	 * of excitation error wrt whatever. */
-	switch ( k ) {
+		double D, psph, ds;
+		signed int hs, ks, ls;
 
-		/* Cell parameters and orientation */
-		case REF_ASX :
-		return - hs * sin(phi) * cos(azi) * (glow-ghigh);
-
-		case REF_BSX :
-		return - ks * sin(phi) * cos(azi) * (glow-ghigh);
-
-		case REF_CSX :
-		return - ls * sin(phi) * cos(azi) * (glow-ghigh);
-
-		case REF_ASY :
-		return - hs * sin(phi) * sin(azi) * (glow-ghigh);
-
-		case REF_BSY :
-		return - ks * sin(phi) * sin(azi) * (glow-ghigh);
-
-		case REF_CSY :
-		return - ls * sin(phi) * sin(azi) * (glow-ghigh);
-
-		case REF_ASZ :
-		return - hs * cos(phi) * (glow-ghigh);
-
-		case REF_BSZ :
-		return - ks * cos(phi) * (glow-ghigh);
-
-		case REF_CSZ :
-		return - ls * cos(phi) * (glow-ghigh);
-
-		case REF_DIV :
 		D = rlow - rhigh;
 		psph = volume_fraction(rlow, rhigh, R, pmodel);
+		get_symmetric_indices(refl, &hs, &ks, &ls);
+		ds = 2.0 * resolution(crystal_get_cell(cr), hs, ks, ls);
+
 		return (ds/2.0)*(glow+ghigh) - 4.0*R*psph*ds/(3.0*D*D);
 
 	}
 
-	ERROR("No gradient defined for parameter %i\n", k);
-	abort();
+	return r_gradient(crystal_get_cell(cr), k, refl, image) * (glow-ghigh);
 }
 
 
@@ -302,15 +237,15 @@ static void apply_cell_shift(UnitCell *cell, int k, double shift)
 
 	switch ( k )
 	{
-		case REF_ASX :  asx += shift;  break;
-		case REF_ASY :  asy += shift;  break;
-		case REF_ASZ :  asz += shift;  break;
-		case REF_BSX :  bsx += shift;  break;
-		case REF_BSY :  bsy += shift;  break;
-		case REF_BSZ :  bsz += shift;  break;
-		case REF_CSX :  csx += shift;  break;
-		case REF_CSY :  csy += shift;  break;
-		case REF_CSZ :  csz += shift;  break;
+		case GPARAM_ASX :  asx += shift;  break;
+		case GPARAM_ASY :  asy += shift;  break;
+		case GPARAM_ASZ :  asz += shift;  break;
+		case GPARAM_BSX :  bsx += shift;  break;
+		case GPARAM_BSY :  bsy += shift;  break;
+		case GPARAM_BSZ :  bsz += shift;  break;
+		case GPARAM_CSX :  csx += shift;  break;
+		case GPARAM_CSY :  csy += shift;  break;
+		case GPARAM_CSZ :  csz += shift;  break;
 	}
 
 	cell_set_reciprocal(cell, asx, asy, asz,
@@ -327,7 +262,7 @@ static void apply_shift(Crystal *cr, int k, double shift)
 
 	switch ( k ) {
 
-		case REF_DIV :
+		case GPARAM_DIV :
 		if ( isnan(shift) ) {
 			ERROR("NaN divergence shift\n");
 		} else {
@@ -336,21 +271,21 @@ static void apply_shift(Crystal *cr, int k, double shift)
 		}
 		break;
 
-		case REF_R :
+		case GPARAM_R :
 		t = crystal_get_profile_radius(cr);
 		t += shift;
 		crystal_set_profile_radius(cr, t);
 		break;
 
-		case REF_ASX :
-		case REF_ASY :
-		case REF_ASZ :
-		case REF_BSX :
-		case REF_BSY :
-		case REF_BSZ :
-		case REF_CSX :
-		case REF_CSY :
-		case REF_CSZ :
+		case GPARAM_ASX :
+		case GPARAM_ASY :
+		case GPARAM_ASZ :
+		case GPARAM_BSX :
+		case GPARAM_BSY :
+		case GPARAM_BSZ :
+		case GPARAM_CSX :
+		case GPARAM_CSY :
+		case GPARAM_CSZ :
 		apply_cell_shift(crystal_get_cell(cr), k, shift);
 		break;
 
diff --git a/src/post-refinement.h b/src/post-refinement.h
index a9c79ed6..caf5f9af 100644
--- a/src/post-refinement.h
+++ b/src/post-refinement.h
@@ -43,24 +43,6 @@
 #include "geometry.h"
 
 
-/* Refineable parameters.
- * Don't forget to add new things to backup_crystal() et al.! */
-enum {
-	REF_ASX,
-	REF_ASY,
-	REF_ASZ,
-	REF_BSX,
-	REF_BSY,
-	REF_BSZ,
-	REF_CSX,
-	REF_CSY,
-	REF_CSZ,
-	NUM_PARAMS,
-	REF_R,
-	REF_DIV,
-};
-
-
 struct prdata
 {
 	int refined;
diff --git a/src/predict-refine.c b/src/predict-refine.c
index 6af9211f..a2a4ce53 100644
--- a/src/predict-refine.c
+++ b/src/predict-refine.c
@@ -37,7 +37,7 @@
 #include <gsl/gsl_vector.h>
 
 #include "image.h"
-#include "post-refinement.h"
+#include "geometry.h"
 #include "cell-utils.h"
 
 
@@ -127,86 +127,6 @@ static void twod_mapping(double fs, double ss, double *px, double *py,
 }
 
 
-static double r_gradient(UnitCell *cell, int k, Reflection *refl,
-                         struct image *image)
-{
-	double azi;
-	double asx, asy, asz;
-	double bsx, bsy, bsz;
-	double csx, csy, csz;
-	double xl, yl, zl;
-	signed int hs, ks, ls;
-	double rlow, rhigh, p;
-	double philow, phihigh, phi;
-	double khigh, klow;
-	double tl, cet, cez;
-
-	get_partial(refl, &rlow, &rhigh, &p);
-
-	get_symmetric_indices(refl, &hs, &ks, &ls);
-
-	cell_get_reciprocal(cell, &asx, &asy, &asz,
-	                          &bsx, &bsy, &bsz,
-	                          &csx, &csy, &csz);
-	xl = hs*asx + ks*bsx + ls*csx;
-	yl = hs*asy + ks*bsy + ls*csy;
-	zl = hs*asz + ks*bsz + ls*csz;
-
-	/* "low" gives the largest Ewald sphere (wavelength short => k large)
-	 * "high" gives the smallest Ewald sphere (wavelength long => k small)
-	 */
-	klow = 1.0/(image->lambda - image->lambda*image->bw/2.0);
-	khigh = 1.0/(image->lambda + image->lambda*image->bw/2.0);
-
-	tl = sqrt(xl*xl + yl*yl);
-
-	cet = -sin(image->div/2.0) * klow;
-	cez = -cos(image->div/2.0) * klow;
-	philow = angle_between_2d(tl-cet, zl-cez, 0.0, 1.0);
-
-	cet = -sin(image->div/2.0) * khigh;
-	cez = -cos(image->div/2.0) * khigh;
-	phihigh = angle_between_2d(tl-cet, zl-cez, 0.0, 1.0);
-
-	/* Approximation: philow and phihigh are very similar */
-	phi = (philow + phihigh) / 2.0;
-
-	azi = atan2(yl, xl);
-
-	switch ( k ) {
-
-		case REF_ASX :
-		return - hs * sin(phi) * cos(azi);
-
-		case REF_BSX :
-		return - ks * sin(phi) * cos(azi);
-
-		case REF_CSX :
-		return - ls * sin(phi) * cos(azi);
-
-		case REF_ASY :
-		return - hs * sin(phi) * sin(azi);
-
-		case REF_BSY :
-		return - ks * sin(phi) * sin(azi);
-
-		case REF_CSY :
-		return - ls * sin(phi) * sin(azi);
-
-		case REF_ASZ :
-		return - hs * cos(phi);
-
-		case REF_BSZ :
-		return - ks * cos(phi);
-
-		case REF_CSZ :
-		return - ls * cos(phi);
-
-	}
-
-	ERROR("No gradient defined for parameter %i\n", k);
-	abort();
-}
 
 
 /* Returns d(xh-xpk)/dP + d(yh-ypk)/dP, where P = any parameter */
@@ -230,31 +150,31 @@ static double x_gradient(int param, struct reflpeak *rp, struct detector *det,
 
 	switch ( param ) {
 
-		case REF_ASX :
+		case GPARAM_ASX :
 		return h * lambda * clen / cos(tt);
 
-		case REF_BSX :
+		case GPARAM_BSX :
 		return k * lambda * clen / cos(tt);
 
-		case REF_CSX :
+		case GPARAM_CSX :
 		return l * lambda * clen / cos(tt);
 
-		case REF_ASY :
+		case GPARAM_ASY :
 		return 0.0;
 
-		case REF_BSY :
+		case GPARAM_BSY :
 		return 0.0;
 
-		case REF_CSY :
+		case GPARAM_CSY :
 		return 0.0;
 
-		case REF_ASZ :
+		case GPARAM_ASZ :
 		return -h * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt));
 
-		case REF_BSZ :
+		case GPARAM_BSZ :
 		return -k * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt));
 
-		case REF_CSZ :
+		case GPARAM_CSZ :
 		return -l * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt));
 
 	}
@@ -285,31 +205,31 @@ static double y_gradient(int param, struct reflpeak *rp, struct detector *det,
 
 	switch ( param ) {
 
-		case REF_ASX :
+		case GPARAM_ASX :
 		return 0.0;
 
-		case REF_BSX :
+		case GPARAM_BSX :
 		return 0.0;
 
-		case REF_CSX :
+		case GPARAM_CSX :
 		return 0.0;
 
-		case REF_ASY :
+		case GPARAM_ASY :
 		return h * lambda * clen / cos(tt);
 
-		case REF_BSY :
+		case GPARAM_BSY :
 		return k * lambda * clen / cos(tt);
 
-		case REF_CSY :
+		case GPARAM_CSY :
 		return l * lambda * clen / cos(tt);
 
-		case REF_ASZ :
+		case GPARAM_ASZ :
 		return -h * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt));
 
-		case REF_BSZ :
+		case GPARAM_BSZ :
 		return -k * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt));
 
-		case REF_CSZ :
+		case GPARAM_CSZ :
 		return -l * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt));
 
 	}
diff --git a/tests/pr_p_gradient_check.c b/tests/pr_p_gradient_check.c
index cedfc9dc..affddeab 100644
--- a/tests/pr_p_gradient_check.c
+++ b/tests/pr_p_gradient_check.c
@@ -93,15 +93,15 @@ static UnitCell *new_shifted_cell(UnitCell *input, int k, double shift)
 	                    &csx, &csy, &csz);
 	switch ( k )
 	{
-		case REF_ASX :  asx += shift;  break;
-		case REF_ASY :  asy += shift;  break;
-		case REF_ASZ :  asz += shift;  break;
-		case REF_BSX :  bsx += shift;  break;
-		case REF_BSY :  bsy += shift;  break;
-		case REF_BSZ :  bsz += shift;  break;
-		case REF_CSX :  csx += shift;  break;
-		case REF_CSY :  csy += shift;  break;
-		case REF_CSZ :  csz += shift;  break;
+		case GPARAM_ASX :  asx += shift;  break;
+		case GPARAM_ASY :  asy += shift;  break;
+		case GPARAM_ASZ :  asz += shift;  break;
+		case GPARAM_BSX :  bsx += shift;  break;
+		case GPARAM_BSY :  bsy += shift;  break;
+		case GPARAM_BSZ :  bsz += shift;  break;
+		case GPARAM_CSX :  csx += shift;  break;
+		case GPARAM_CSY :  csy += shift;  break;
+		case GPARAM_CSZ :  csz += shift;  break;
 	}
 	cell_set_reciprocal(cell, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz);
 
@@ -113,7 +113,7 @@ static void shift_parameter(struct image *image, int k, double shift)
 {
 	switch ( k )
 	{
-		case REF_DIV : image->div += shift;  break;
+		case GPARAM_DIV : image->div += shift;  break;
 	}
 }
 
@@ -135,21 +135,21 @@ static Crystal *new_shifted_crystal(Crystal *cr, int refine, double incr_val)
 
 	switch ( refine ) {
 
-		case REF_ASX :
-		case REF_ASY :
-		case REF_ASZ :
-		case REF_BSX :
-		case REF_BSY :
-		case REF_BSZ :
-		case REF_CSX :
-		case REF_CSY :
-		case REF_CSZ :
+		case GPARAM_ASX :
+		case GPARAM_ASY :
+		case GPARAM_ASZ :
+		case GPARAM_BSX :
+		case GPARAM_BSY :
+		case GPARAM_BSZ :
+		case GPARAM_CSX :
+		case GPARAM_CSY :
+		case GPARAM_CSZ :
 		cell = new_shifted_cell(crystal_get_cell(cr), refine,
 		                        incr_val);
 		crystal_set_cell(cr_new, cell);
 		break;
 
-		case REF_R :
+		case GPARAM_R :
 		cell = cell_new_from_cell(crystal_get_cell(cr));
 		crystal_set_cell(cr_new, cell);
 		crystal_set_profile_radius(cr_new, r + incr_val);
@@ -172,7 +172,7 @@ static void calc_either_side(Crystal *cr, double incr_val,
 	RefList *compare;
 	struct image *image = crystal_get_image(cr);
 
-	if ( (refine != REF_DIV) ) {
+	if ( (refine != GPARAM_DIV) ) {
 
 		Crystal *cr_new;
 
@@ -465,51 +465,51 @@ int main(int argc, char *argv[])
 			            &bz, &cx, &cy, &cz);
 
 		incr_val = incr_frac * image.div;
-		val =  test_gradients(cr, incr_val, REF_DIV, "div", "div",
+		val =  test_gradients(cr, incr_val, GPARAM_DIV, "div", "div",
 		                      pmodel, quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 
 		incr_val = incr_frac * crystal_get_profile_radius(cr);
-		val = test_gradients(cr, incr_val, REF_R, "R", "R", pmodel,
+		val = test_gradients(cr, incr_val, GPARAM_R, "R", "R", pmodel,
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 
 		incr_val = incr_frac * ax;
-		val = test_gradients(cr, incr_val, REF_ASX, "ax*", "x", pmodel,
+		val = test_gradients(cr, incr_val, GPARAM_ASX, "ax*", "x", pmodel,
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * bx;
-		val = test_gradients(cr, incr_val, REF_BSX, "bx*", "x", pmodel,
+		val = test_gradients(cr, incr_val, GPARAM_BSX, "bx*", "x", pmodel,
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * cx;
-		val = test_gradients(cr, incr_val, REF_CSX, "cx*", "x", pmodel,
+		val = test_gradients(cr, incr_val, GPARAM_CSX, "cx*", "x", pmodel,
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 
 		incr_val = incr_frac * ay;
-		val = test_gradients(cr, incr_val, REF_ASY, "ay*", "y", pmodel,
+		val = test_gradients(cr, incr_val, GPARAM_ASY, "ay*", "y", pmodel,
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * by;
-		val = test_gradients(cr, incr_val, REF_BSY, "by*", "y", pmodel,
+		val = test_gradients(cr, incr_val, GPARAM_BSY, "by*", "y", pmodel,
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * cy;
-		val = test_gradients(cr, incr_val, REF_CSY, "cy*", "y", pmodel,
+		val = test_gradients(cr, incr_val, GPARAM_CSY, "cy*", "y", pmodel,
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 
 		incr_val = incr_frac * az;
-		val = test_gradients(cr, incr_val, REF_ASZ, "az*", "z", pmodel,
+		val = test_gradients(cr, incr_val, GPARAM_ASZ, "az*", "z", pmodel,
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * bz;
-		val = test_gradients(cr, incr_val, REF_BSZ, "bz*", "z", pmodel,
+		val = test_gradients(cr, incr_val, GPARAM_BSZ, "bz*", "z", pmodel,
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * cz;
-		val = test_gradients(cr, incr_val, REF_CSZ, "cz*", "z", pmodel,
+		val = test_gradients(cr, incr_val, GPARAM_CSZ, "cz*", "z", pmodel,
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 
diff --git a/tests/prediction_gradient_check.c b/tests/prediction_gradient_check.c
index 486e4ce1..21c4088e 100644
--- a/tests/prediction_gradient_check.c
+++ b/tests/prediction_gradient_check.c
@@ -110,15 +110,15 @@ static UnitCell *new_shifted_cell(UnitCell *input, int k, double shift)
 	                    &csx, &csy, &csz);
 	switch ( k )
 	{
-		case REF_ASX :  asx += shift;  break;
-		case REF_ASY :  asy += shift;  break;
-		case REF_ASZ :  asz += shift;  break;
-		case REF_BSX :  bsx += shift;  break;
-		case REF_BSY :  bsy += shift;  break;
-		case REF_BSZ :  bsz += shift;  break;
-		case REF_CSX :  csx += shift;  break;
-		case REF_CSY :  csy += shift;  break;
-		case REF_CSZ :  csz += shift;  break;
+		case GPARAM_ASX :  asx += shift;  break;
+		case GPARAM_ASY :  asy += shift;  break;
+		case GPARAM_ASZ :  asz += shift;  break;
+		case GPARAM_BSX :  bsx += shift;  break;
+		case GPARAM_BSY :  bsy += shift;  break;
+		case GPARAM_BSZ :  bsz += shift;  break;
+		case GPARAM_CSX :  csx += shift;  break;
+		case GPARAM_CSY :  csy += shift;  break;
+		case GPARAM_CSZ :  csz += shift;  break;
 	}
 	cell_set_reciprocal(cell, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz);
 
@@ -141,15 +141,15 @@ static Crystal *new_shifted_crystal(Crystal *cr, int refine, double incr_val)
 
 	switch ( refine ) {
 
-		case REF_ASX :
-		case REF_ASY :
-		case REF_ASZ :
-		case REF_BSX :
-		case REF_BSY :
-		case REF_BSZ :
-		case REF_CSX :
-		case REF_CSY :
-		case REF_CSZ :
+		case GPARAM_ASX :
+		case GPARAM_ASY :
+		case GPARAM_ASZ :
+		case GPARAM_BSX :
+		case GPARAM_BSY :
+		case GPARAM_BSZ :
+		case GPARAM_CSX :
+		case GPARAM_CSY :
+		case GPARAM_CSZ :
 		cell = new_shifted_cell(crystal_get_cell(cr), refine,
 		                        incr_val);
 		crystal_set_cell(cr_new, cell);
@@ -468,41 +468,41 @@ int main(int argc, char *argv[])
 		                    &bx, &by, &bz, &cx, &cy, &cz);
 
 		incr_val = incr_frac * ax;
-		val = test_gradients(cr, incr_val, REF_ASX, "ax*", "ax",
+		val = test_gradients(cr, incr_val, GPARAM_ASX, "ax*", "ax",
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * bx;
-		val = test_gradients(cr, incr_val, REF_BSX, "bx*", "bx",
+		val = test_gradients(cr, incr_val, GPARAM_BSX, "bx*", "bx",
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * cx;
-		val = test_gradients(cr, incr_val, REF_CSX, "cx*", "cx",
+		val = test_gradients(cr, incr_val, GPARAM_CSX, "cx*", "cx",
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 
 		incr_val = incr_frac * ay;
-		val = test_gradients(cr, incr_val, REF_ASY, "ay*", "ay",
+		val = test_gradients(cr, incr_val, GPARAM_ASY, "ay*", "ay",
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * by;
-		val = test_gradients(cr, incr_val, REF_BSY, "by*", "by",
+		val = test_gradients(cr, incr_val, GPARAM_BSY, "by*", "by",
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * cy;
-		val = test_gradients(cr, incr_val, REF_CSY, "cy*", "cy",
+		val = test_gradients(cr, incr_val, GPARAM_CSY, "cy*", "cy",
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 
 		incr_val = incr_frac * az;
-		val = test_gradients(cr, incr_val, REF_ASZ, "az*", "az",
+		val = test_gradients(cr, incr_val, GPARAM_ASZ, "az*", "az",
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * bz;
-		val = test_gradients(cr, incr_val, REF_BSZ, "bz*", "bz",
+		val = test_gradients(cr, incr_val, GPARAM_BSZ, "bz*", "bz",
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;
 		incr_val = incr_frac * cz;
-		val = test_gradients(cr, incr_val, REF_CSZ, "cz*", "cz",
+		val = test_gradients(cr, incr_val, GPARAM_CSZ, "cz*", "cz",
 		                     quiet, plot);
 		if ( val < 0.99 ) fail = 1;