Move gradients to predict-refine

Makes sense for the _dev and _gradient functions to be in the same
place.,

1 files changed, 193 insertions, 1 deletions

diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c
index ad7f5584..27f97700 100644
--- a/libcrystfel/src/predict-refine.c
+++ b/libcrystfel/src/predict-refine.c
@@ -68,7 +68,7 @@ static const enum gparam rv[] =
 };
 
 
-static double r_dev(struct reflpeak *rp)
+double r_dev(struct reflpeak *rp)
 {
 	/* Excitation error term */
 	return get_exerr(rp->refl);
@@ -91,6 +91,198 @@ double ss_dev(struct reflpeak *rp, struct detgeom *det)
 }
 
 
+double r_gradient(UnitCell *cell, int k, Reflection *refl, struct image *image)
+{
+	double asx, asy, asz;
+	double bsx, bsy, bsz;
+	double csx, csy, csz;
+	double xl, yl, zl;
+	signed int hs, ks, ls;
+	double tl, phi, azi;
+
+	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;
+
+	tl = sqrt(xl*xl + yl*yl);
+	phi = angle_between_2d(tl, zl+1.0/image->lambda, 0.0, 1.0); /* 2theta */
+	azi = atan2(yl, xl); /* azimuth */
+
+	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);
+
+		case GPARAM_DETX :
+		case GPARAM_DETY :
+		case GPARAM_CLEN :
+		return 0.0;
+
+	}
+
+	ERROR("No r gradient defined for parameter %i\n", k);
+	abort();
+}
+
+
+/* Returns dfs_refl/dP, where P = any parameter *
+ * fs_refl is the fast scan position of refl in panel 'p',
+ * in metres (not pixels) */
+double fs_gradient(int param, Reflection *refl, UnitCell *cell,
+                   struct detgeom_panel *p)
+{
+	signed int h, k, l;
+	double xl, zl, kpred;
+	double asx, asy, asz, bsx, bsy, bsz, csx, csy, csz;
+
+	get_indices(refl, &h, &k, &l);
+	kpred = get_kpred(refl);
+	cell_get_reciprocal(cell, &asx, &asy, &asz,
+	                          &bsx, &bsy, &bsz,
+	                          &csx, &csy, &csz);
+	xl = h*asx + k*bsx + l*csx;
+	zl = h*asz + k*bsz + l*csz;
+
+	switch ( param ) {
+
+		case GPARAM_ASX :
+		return h * p->cnz * p->pixel_pitch / (kpred + zl);
+
+		case GPARAM_BSX :
+		return k * p->cnz * p->pixel_pitch / (kpred + zl);
+
+		case GPARAM_CSX :
+		return l * p->cnz * p->pixel_pitch / (kpred + zl);
+
+		case GPARAM_ASY :
+		return 0.0;
+
+		case GPARAM_BSY :
+		return 0.0;
+
+		case GPARAM_CSY :
+		return 0.0;
+
+		case GPARAM_ASZ :
+		return -h * xl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+
+		case GPARAM_BSZ :
+		return -k * xl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+
+		case GPARAM_CSZ :
+		return -l * xl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+
+		case GPARAM_DETX :
+		return -1;
+
+		case GPARAM_DETY :
+		return 0;
+
+		case GPARAM_CLEN :
+		return -xl / (kpred+zl);
+
+		default:
+		ERROR("Positional gradient requested for parameter %i?\n", param);
+		abort();
+
+	}
+
+}
+
+
+/* Returns dss_refl/dP, where P = any parameter
+ * ss_refl is the slow scan position of refl in panel 'p',
+ * in metres (not pixels) */
+double ss_gradient(int param, Reflection *refl, UnitCell *cell,
+                   struct detgeom_panel *p)
+{
+	signed int h, k, l;
+	double yl, zl, kpred;
+	double asx, asy, asz, bsx, bsy, bsz, csx, csy, csz;
+
+	get_indices(refl, &h, &k, &l);
+	kpred = get_kpred(refl);
+	cell_get_reciprocal(cell, &asx, &asy, &asz,
+	                          &bsx, &bsy, &bsz,
+	                          &csx, &csy, &csz);
+	yl = h*asy + k*bsy + l*csy;
+	zl = h*asz + k*bsz + l*csz;
+
+	switch ( param ) {
+
+		case GPARAM_ASX :
+		return 0.0;
+
+		case GPARAM_BSX :
+		return 0.0;
+
+		case GPARAM_CSX :
+		return 0.0;
+
+		case GPARAM_ASY :
+		return h * p->cnz * p->pixel_pitch / (kpred + zl);
+
+		case GPARAM_BSY :
+		return k * p->cnz * p->pixel_pitch / (kpred + zl);
+
+		case GPARAM_CSY :
+		return l * p->cnz * p->pixel_pitch / (kpred + zl);
+
+		case GPARAM_ASZ :
+		return -h * yl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+
+		case GPARAM_BSZ :
+		return -k * yl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+
+		case GPARAM_CSZ :
+		return -l * yl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+
+		case GPARAM_DETX :
+		return 0;
+
+		case GPARAM_DETY :
+		return -1;
+
+		case GPARAM_CLEN :
+		return -yl / (kpred+zl);
+
+		default :
+		ERROR("Positional gradient requested for parameter %i?\n", param);
+		abort();
+
+	}
+}
+
+
 static int cmpd2(const void *av, const void *bv)
 {
 	struct reflpeak *a, *b;