From da51525409db6ac1ac41460d2ce5a4eea26775de Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Wed, 9 Feb 2011 16:08:27 +0100
Subject: The per-shot wavelength is needed for scaling and post refinement

---
 src/cubeit.c              | 3 ++-
 src/estimate_background.c | 3 ++-
 src/partialator.c         | 8 +++++---
 src/peaks.c               | 3 +++
 src/reintegrate.c         | 3 ++-
 src/stream.c              | 6 +++++-
 src/stream.h              | 2 +-
 7 files changed, 20 insertions(+), 8 deletions(-)

(limited to 'src')

diff --git a/src/cubeit.c b/src/cubeit.c
index 7b40f8e5..30deb724 100644
--- a/src/cubeit.c
+++ b/src/cubeit.c
@@ -392,9 +392,10 @@ static void *get_image(void *qp)
 	struct queue_args *qargs = qp;
 	UnitCell *cell;
 	char *filename;
+	double ph_ev;
 
 	/* Get the next filename */
-	if ( find_chunk(qargs->fh, &cell, &filename) ) {
+	if ( find_chunk(qargs->fh, &cell, &filename, &ph_ev) ) {
 		return NULL;
 	}
 
diff --git a/src/estimate_background.c b/src/estimate_background.c
index 6dd1b3c6..1f956377 100644
--- a/src/estimate_background.c
+++ b/src/estimate_background.c
@@ -154,8 +154,9 @@ int main(int argc, char *argv[])
 		char *filename;
 		char line[1024];
 		int done = 0;
+		double ph_ev;
 
-		rval = find_chunk(fh, &cell, &filename);
+		rval = find_chunk(fh, &cell, &filename, &ph_ev);
 		if ( rval != 0 ) break;
 
 		do {
diff --git a/src/partialator.c b/src/partialator.c
index 3251f7e8..71f2831a 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -277,10 +277,11 @@ int main(int argc, char *argv[])
 		RefList *transfer;
 		Reflection *refl;
 		RefListIterator *iter;
+		double ph_en;
 
-		if ( find_chunk(fh, &cell, &filename) == 1 ) {
-			ERROR("Couldn't get all of the filenames and cells"
-			      " from the input stream.\n");
+		if ( find_chunk(fh, &cell, &filename, &ph_en) == 1 ) {
+			ERROR("Couldn't get all of the filenames, cells and"
+			      "wavelengths from the input stream.\n");
 			return 1;
 		}
 
@@ -294,6 +295,7 @@ int main(int argc, char *argv[])
 		images[i].osf = 1.0;
 		images[i].profile_radius = 0.005e9;
 		images[i].reflections = reflist_new();
+		images[i].lambda = ph_en_to_lambda(eV_to_J(ph_en));
 
 		/* Muppet proofing */
 		images[i].data = NULL;
diff --git a/src/peaks.c b/src/peaks.c
index 4ae0a70b..fa0d2843 100644
--- a/src/peaks.c
+++ b/src/peaks.c
@@ -657,6 +657,9 @@ static void output_header(FILE *ofh, UnitCell *cell, struct image *image)
 		fprintf(ofh, "f0 = invalid\n");
 	}
 
+	fprintf(ofh, "photon_energy_eV = %f\n",
+	        J_to_eV(ph_lambda_to_en(image->lambda)));
+
 }
 
 
diff --git a/src/reintegrate.c b/src/reintegrate.c
index 09634cd7..a3ee85c9 100644
--- a/src/reintegrate.c
+++ b/src/reintegrate.c
@@ -158,9 +158,10 @@ static void *get_image(void *qp)
 	struct queue_args *qargs = qp;
 	UnitCell *cell;
 	char *filename;
+	double ph_ev;
 
 	/* Get the next filename */
-	if ( find_chunk(qargs->fh, &cell, &filename) ) {
+	if ( find_chunk(qargs->fh, &cell, &filename, &ph_ev) ) {
 		return NULL;
 	}
 
diff --git a/src/stream.c b/src/stream.c
index 950069fb..d6a91be9 100644
--- a/src/stream.c
+++ b/src/stream.c
@@ -147,7 +147,7 @@ static UnitCell *read_orientation_matrix_rick(FILE *fh)
 }
 
 
-int find_chunk(FILE *fh, UnitCell **cell, char **filename)
+int find_chunk(FILE *fh, UnitCell **cell, char **filename, double *ev)
 {
 	char line[1024];
 	char *rval = NULL;
@@ -159,6 +159,10 @@ int find_chunk(FILE *fh, UnitCell **cell, char **filename)
 
 		chomp(line);
 
+		if ( strncmp(line, "photon_energy_eV = ", 19) == 0 ) {
+			*ev = atof(line+19);
+		}
+
 		/* Look for the first line of a chunk */
 		if ( (strncmp(line, "Reflections from indexing", 25) != 0)
 		  && (strncmp(line, "## h5FilePath:", 14) != 0 ) ) {
diff --git a/src/stream.h b/src/stream.h
index b21b5e4d..5865aeca 100644
--- a/src/stream.h
+++ b/src/stream.h
@@ -18,7 +18,7 @@
 
 
 extern int count_patterns(FILE *fh);
-extern int find_chunk(FILE *fh, UnitCell **cell, char **filename);
+extern int find_chunk(FILE *fh, UnitCell **cell, char **filename, double *ev);
 
 
 #endif	/* STREAM_H */
-- 
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