Convert estimate_peak_resolution to detgeom

5 files changed, 78 insertions, 6 deletions

diff --git a/libcrystfel/CMakeLists.txt b/libcrystfel/CMakeLists.txt
index 06e7dfa3..026689ca 100644
--- a/libcrystfel/CMakeLists.txt
+++ b/libcrystfel/CMakeLists.txt
@@ -64,6 +64,7 @@ set(LIBCRYSTFEL_SOURCES
     src/spectrum.c
     src/datatemplate.c
     src/colscale.c
+    src/detgeom.c
     ${BISON_symopp_OUTPUTS}
     ${FLEX_symopl_OUTPUTS}
 )
diff --git a/libcrystfel/src/detgeom.c b/libcrystfel/src/detgeom.c
new file mode 100644
index 00000000..18fbd220
--- /dev/null
+++ b/libcrystfel/src/detgeom.c
@@ -0,0 +1,64 @@
+/*
+ * detgeom.c
+ *
+ * Utility functions for detgeom structure
+ *
+ * Copyright © 2019-2020 Deutsches Elektronen-Synchrotron DESY,
+ *                       a research centre of the Helmholtz Association.
+ *
+ * Authors:
+ *   2020 Thomas White <taw@physics.org>
+ *
+ * This file is part of CrystFEL.
+ *
+ * CrystFEL is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation, either version 3 of the License, or
+ * (at your option) any later version.
+ *
+ * CrystFEL is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with CrystFEL.  If not, see <http://www.gnu.org/licenses/>.
+ *
+ */
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <math.h>
+
+#include "detgeom.h"
+
+
+/**
+ * \file detgeom.h
+ */
+
+
+void detgeom_transform_coords(struct detgeom_panel *p,
+                              double fs, double ss,
+                              double wavelength,
+                              double *r)
+{
+	double ctt, twotheta;
+	double xs, ys, zs;
+	double az;
+
+	/* Calculate 3D position of given position, in m */
+	xs = (p->cnx + fs*p->fsx + ss*p->ssx) * p->pixel_pitch;
+	ys = (p->cny + fs*p->fsy + ss*p->ssy) * p->pixel_pitch;
+	zs = (p->cnz + fs*p->fsz + ss*p->ssz) * p->pixel_pitch;
+
+	ctt = zs/sqrt(xs*xs + ys*ys + zs*zs);
+	twotheta = acos(ctt);
+	az = atan2(ys, xs);
+
+	r[0] = sin(twotheta)*cos(az) / wavelength;
+	r[1] = sin(twotheta)*sin(az) / wavelength;
+	r[2] = (ctt - 1.0) / wavelength;
+}
diff --git a/libcrystfel/src/detgeom.h b/libcrystfel/src/detgeom.h
index 0c924f36..4d80df6b 100644
--- a/libcrystfel/src/detgeom.h
+++ b/libcrystfel/src/detgeom.h
@@ -96,6 +96,11 @@ struct detgeom
 	int                   n_panels;
 };
 
+extern void detgeom_transform_coords(struct detgeom_panel *p,
+                                     double fs, double ss,
+                                     double wavelength,
+                                     double *r);
+
 #ifdef __cplusplus
 }
 #endif
diff --git a/libcrystfel/src/peaks.c b/libcrystfel/src/peaks.c
index 25697c43..de024b0d 100644
--- a/libcrystfel/src/peaks.c
+++ b/libcrystfel/src/peaks.c
@@ -733,7 +733,7 @@ static int compare_double(const void *av, const void *bv)
 
 
 double estimate_peak_resolution(ImageFeatureList *peaks, double lambda,
-                                struct detector *det)
+                                struct detgeom *det)
 {
 	int i, npk, ncut;
 	double *rns;
@@ -751,13 +751,14 @@ double estimate_peak_resolution(ImageFeatureList *peaks, double lambda,
 	for ( i=0; i<npk; i++ ) {
 
 		struct imagefeature *f;
-		struct rvec r;
+		double r[3];
 
 		f = image_get_feature(peaks, i);
 
-		r = get_q_for_panel(&det->panels[f->pn],
-		                    f->fs, f->ss, NULL, 1.0/lambda);
-		rns[i] = modulus(r.u, r.v, r.w);
+		detgeom_transform_coords(&det->panels[f->pn],
+		                         f->fs, f->ss,
+		                         lambda, r);
+		rns[i] = modulus(r[0], r[1], r[2]);
 
 	}
 
diff --git a/libcrystfel/src/peaks.h b/libcrystfel/src/peaks.h
index c60bbe1e..e4dbed40 100644
--- a/libcrystfel/src/peaks.h
+++ b/libcrystfel/src/peaks.h
@@ -40,6 +40,7 @@
 #include "reflist.h"
 #include "crystal.h"
 #include "image.h"
+#include "detgeom.h"
 
 #ifdef __cplusplus
 extern "C" {
@@ -96,7 +97,7 @@ extern void validate_peaks(struct image *image, double min_snr,
 
 extern double estimate_peak_resolution(ImageFeatureList *peaks,
                                        double lambda,
-                                       struct detector *det);
+                                       struct detgeom *det);
 
 #ifdef __cplusplus
 }