Move photon_energy to "geometry" file

3 files changed, 56 insertions, 27 deletions

diff --git a/libcrystfel/src/detector.c b/libcrystfel/src/detector.c
index e5319000..9972e2ba 100644
--- a/libcrystfel/src/detector.c
+++ b/libcrystfel/src/detector.c
@@ -820,6 +820,15 @@ static void parse_toplevel(struct detector *det, struct beam_params *beam,
 			beam->photon_energy_from = NULL;
 		}
 
+	} else if ( strcmp(key, "photon_energy_scale") == 0 ) {
+		if ( beam == NULL ) {
+			ERROR("Geometry file contains a reference to "
+			      "photon_energy_scale, which is inappropriate in "
+			      "this situation.\n");
+		} else {
+			beam->photon_energy_scale = atof(val);
+		}
+
 	} else if ( parse_field_for_panel(&det->defaults, key, val, det) ) {
 		ERROR("Unrecognised top level field '%s'\n", key);
 	}
@@ -908,6 +917,9 @@ struct detector *get_detector_geometry(const char *filename,
 		return NULL;
 	}
 
+	beam->photon_energy = -1.0;
+	beam->photon_energy_scale = 1.0;
+
 	det->n_panels = 0;
 	det->panels = NULL;
 	det->n_bad = 0;
@@ -1247,6 +1259,12 @@ struct detector *get_detector_geometry(const char *filename,
 		}
 	}
 
+	if ( beam->photon_energy < -0.5 ) {
+		STATUS("Photon energy must be specified (note: this is now "
+		       "done in the 'geometry' file.\n");
+		reject = 1;
+	}
+
 	for ( x=0; x<=max_fs; x++ ) {
 	for ( y=0; y<=max_ss; y++ ) {
 		if ( find_panel(det, x, y) == NULL ) {
diff --git a/libcrystfel/src/events.c b/libcrystfel/src/events.c
index 633c9677..c9cc1ece 100644
--- a/libcrystfel/src/events.c
+++ b/libcrystfel/src/events.c
@@ -253,7 +253,9 @@ char *get_event_string(struct event *ev)
 	char *new_ret_string;
 	int ret_string_len;
 
-	if ( ev->path_length != 0) {
+	if ( ev == NULL ) return "null event";
+
+	if ( ev->path_length != 0 ) {
 
 		int pi;
 
diff --git a/libcrystfel/src/hdf5-file.c b/libcrystfel/src/hdf5-file.c
index 3fe088d6..ce0824c6 100644
--- a/libcrystfel/src/hdf5-file.c
+++ b/libcrystfel/src/hdf5-file.c
@@ -901,22 +901,33 @@ static int unpack_panels(struct image *image, struct detector *det)
 
 
 void fill_in_beam_parameters(struct beam_params *beam, struct hdfile *f,
-                             struct event* ev)
+                             struct event *ev, struct image *image)
 {
-	if ( beam->photon_energy_from == NULL ) return;
+	double eV;
+
+	if ( beam->photon_energy_from == NULL ) {
+
+		/* Explicit value given */
+		eV = beam->photon_energy;
+
+	} else if ( ev != NULL ) {
+
+		/* Value from HDF5 file, event-based structure */
+		eV = get_ev_based_value(f, beam->photon_energy_from, ev);
 
-	if ( ev != NULL ) {
-		beam->photon_energy = get_ev_based_value(f,
-		beam->photon_energy_from, ev);
 	} else {
-		beam->photon_energy = get_value(f, beam->photon_energy_from);
+
+		/* Value from HDF5 file, single-event structure */
+		eV = get_value(f, beam->photon_energy_from);
+
 	}
-	beam->photon_energy *= beam->photon_energy_scale;
+
+	image->lambda = ph_en_to_lambda(eV_to_J(eV)) * beam->photon_energy_scale;
 }
 
 
-int hdf5_read(struct hdfile *f, struct image *image,
-			  const char *element, int satcorr)
+int hdf5_read(struct hdfile *f, struct image *image, const char *element,
+              int satcorr)
 {
 	herr_t r;
 	float *buf;
@@ -953,17 +964,13 @@ int hdf5_read(struct hdfile *f, struct image *image,
 
 	if ( image->beam != NULL ) {
 
-		fill_in_beam_parameters(image->beam, f, NULL);
-		image->lambda = ph_en_to_lambda(eV_to_J(image->beam->photon_energy));
+		fill_in_beam_parameters(image->beam, f, NULL, image);
 
-		if ( (image->beam->photon_energy < 0.0)
-		  || (image->lambda > 1000) ) {
+		if ( image->lambda > 1000 ) {
 			/* Error message covers a silly value in the beam file
 			 * or in the HDF5 file. */
-			ERROR("Nonsensical wavelength (%e m or %e eV) value "
-				  "for %s.\n",
-				  image->lambda, image->beam->photon_energy,
-				  image->filename);
+			ERROR("Nonsensical wavelength (%e m) for %s.\n",
+			      image->lambda, image->filename);
 			return 1;
 		}
 
@@ -973,8 +980,8 @@ int hdf5_read(struct hdfile *f, struct image *image,
 }
 
 
-int hdf5_read2(struct hdfile *f, struct image *image,
-               struct event *ev, int satcorr)
+int hdf5_read2(struct hdfile *f, struct image *image, struct event *ev,
+               int satcorr)
 {
 	herr_t r;
 	float *buf;
@@ -1272,18 +1279,20 @@ int hdf5_read2(struct hdfile *f, struct image *image,
 
 	if ( image->beam != NULL ) {
 
-		fill_in_beam_parameters(image->beam, f, ev);
+		fill_in_beam_parameters(image->beam, f, ev, image);
 
-		image->lambda = ph_en_to_lambda(eV_to_J(image->beam->photon_energy));
+		STATUS("Event: %s\n", get_event_string(image->event));
+		STATUS("Wavelength: %e m\n", image->lambda);
+		STATUS("Filename: %s\n", image->filename);
 
-		if ( (image->beam->photon_energy < 0.0)
-		  || (image->lambda > 1000) ) {
+		if ( (image->lambda > 1.0) || (image->lambda < 1e-20) )
+		{
 			/* Error message covers a silly value in the beam file
 			 * or in the HDF5 file. */
-			ERROR("Nonsensical wavelength (%e m or %e eV) value "
+			ERROR("Nonsensical wavelength (%e m) value "
 			      "for file: %s, event: %s.\n",
-			      image->lambda, image->beam->photon_energy,
-			      image->filename, get_event_string(image->event));
+			      image->lambda, image->filename,
+			      get_event_string(image->event));
 			hdfile_close(f);
 			return 1;
 		}