Convert prediction gradients to detgeom

3 files changed, 23 insertions, 20 deletions

diff --git a/libcrystfel/src/geometry.c b/libcrystfel/src/geometry.c
index a1b76a87..b6ede348 100644
--- a/libcrystfel/src/geometry.c
+++ b/libcrystfel/src/geometry.c
@@ -1079,7 +1079,8 @@ void polarisation_correction(RefList *list, UnitCell *cell,
 
 
 /* Returns dx_h/dP, where P = any parameter */
-double x_gradient(int param, Reflection *refl, UnitCell *cell, struct panel *p)
+double x_gradient(int param, Reflection *refl, UnitCell *cell,
+                  struct detgeom_panel *p)
 {
 	signed int h, k, l;
 	double xl, zl, kpred;
@@ -1096,13 +1097,13 @@ double x_gradient(int param, Reflection *refl, UnitCell *cell, struct panel *p)
 	switch ( param ) {
 
 		case GPARAM_ASX :
-		return h * p->clen / (kpred + zl);
+		return h * p->cnz * p->pixel_pitch / (kpred + zl);
 
 		case GPARAM_BSX :
-		return k * p->clen / (kpred + zl);
+		return k * p->cnz * p->pixel_pitch / (kpred + zl);
 
 		case GPARAM_CSX :
-		return l * p->clen / (kpred + zl);
+		return l * p->cnz * p->pixel_pitch / (kpred + zl);
 
 		case GPARAM_ASY :
 		return 0.0;
@@ -1114,13 +1115,13 @@ double x_gradient(int param, Reflection *refl, UnitCell *cell, struct panel *p)
 		return 0.0;
 
 		case GPARAM_ASZ :
-		return -h * xl * p->clen / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+		return -h * xl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
 
 		case GPARAM_BSZ :
-		return -k * xl * p->clen / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+		return -k * xl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
 
 		case GPARAM_CSZ :
-		return -l * xl * p->clen / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+		return -l * xl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
 
 		case GPARAM_DETX :
 		return -1;
@@ -1139,7 +1140,8 @@ double x_gradient(int param, Reflection *refl, UnitCell *cell, struct panel *p)
 
 
 /* Returns dy_h/dP, where P = any parameter */
-double y_gradient(int param, Reflection *refl, UnitCell *cell, struct panel *p)
+double y_gradient(int param, Reflection *refl, UnitCell *cell,
+                  struct detgeom_panel *p)
 {
 	signed int h, k, l;
 	double yl, zl, kpred;
@@ -1165,22 +1167,22 @@ double y_gradient(int param, Reflection *refl, UnitCell *cell, struct panel *p)
 		return 0.0;
 
 		case GPARAM_ASY :
-		return h * p->clen / (kpred + zl);
+		return h * p->cnz * p->pixel_pitch / (kpred + zl);
 
 		case GPARAM_BSY :
-		return k * p->clen / (kpred + zl);
+		return k * p->cnz * p->pixel_pitch / (kpred + zl);
 
 		case GPARAM_CSY :
-		return l * p->clen / (kpred + zl);
+		return l * p->cnz * p->pixel_pitch / (kpred + zl);
 
 		case GPARAM_ASZ :
-		return -h * yl * p->clen / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+		return -h * yl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
 
 		case GPARAM_BSZ :
-		return -k * yl * p->clen / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+		return -k * yl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
 
 		case GPARAM_CSZ :
-		return -l * yl * p->clen / (kpred*kpred + 2.0*kpred*zl + zl*zl);
+		return -l * yl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
 
 		case GPARAM_DETX :
 		return 0;
diff --git a/libcrystfel/src/geometry.h b/libcrystfel/src/geometry.h
index afaa9d6c..eb991a27 100644
--- a/libcrystfel/src/geometry.h
+++ b/libcrystfel/src/geometry.h
@@ -8,7 +8,7 @@
  * Copyright © 2012 Richard Kirian
  *
  * Authors:
- *   2010-2016 Thomas White <taw@physics.org>
+ *   2010-2020 Thomas White <taw@physics.org>
  *   2012      Richard Kirian
  *
  * This file is part of CrystFEL.
@@ -39,6 +39,7 @@
 #include "reflist.h"
 #include "cell.h"
 #include "crystal.h"
+#include "detgeom.h"
 
 #ifdef __cplusplus
 extern "C" {
@@ -122,9 +123,9 @@ extern double sphere_fraction(double rlow, double rhigh, double pr);
 extern double gaussian_fraction(double rlow, double rhigh, double pr);
 
 extern double x_gradient(int param, Reflection *refl, UnitCell *cell,
-                         struct panel *p);
+                         struct detgeom_panel *p);
 extern double y_gradient(int param, Reflection *refl, UnitCell *cell,
-                         struct panel *p);
+                         struct detgeom_panel *p);
 
 #ifdef __cplusplus
 }
diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c
index 0b33c211..bb8c5c35 100644
--- a/libcrystfel/src/predict-refine.c
+++ b/libcrystfel/src/predict-refine.c
@@ -79,15 +79,15 @@ struct reflpeak {
 
 
 static void twod_mapping(double fs, double ss, double *px, double *py,
-                         struct panel *p)
+                         struct detgeom_panel *p)
 {
 	double xs, ys;
 
 	xs = fs*p->fsx + ss*p->ssx;
 	ys = fs*p->fsy + ss*p->ssy;
 
-	*px = (xs + p->cnx) / p->res;
-	*py = (ys + p->cny) / p->res;
+	*px = (xs + p->cnx) * p->pixel_pitch;
+	*py = (ys + p->cny) * p->pixel_pitch;
 }