Save lattice parameters with reflection data

git-svn-id: svn://cook.msm.cam.ac.uk:745/diff-tomo/dtr@228 bf6ca9ba-c028-0410-8290-897cf20841d1

1 files changed, 15 insertions, 2 deletions

diff --git a/src/intensities.c b/src/intensities.c
index 8c02592..d5f345d 100644
--- a/src/intensities.c
+++ b/src/intensities.c
@@ -18,6 +18,8 @@
 #include "image.h"
 #include "reproject.h"
 #include "displaywindow.h"
+#include "utils.h"
+#include "basis.h"
 
 /* Extract integrated reflection intensities by estimating the spike function
  * based on the observed intensity and the calculated excitation error from
@@ -108,12 +110,23 @@ void intensities_extract(ControlContext *ctx) {
 
 }
 
-static int intensities_do_save(ReflectionList *integrated, const char *filename) {
+static int intensities_do_save(ReflectionList *integrated, Basis *cell, const char *filename) {
 
 	FILE *fh;
 	Reflection *reflection;
+	UnitCell rcell;
 	
 	fh = fopen(filename, "w");
+	
+	rcell = basis_get_cell(cell);
+	fprintf(fh, "a %12.8f\n", rcell.a*1e9);
+	fprintf(fh, "b %12.8f\n", rcell.b*1e9);
+	fprintf(fh, "c %12.8f\n", rcell.c*1e9);
+	fprintf(fh, "alpha %12.8f\n", rad2deg(rcell.alpha));
+	fprintf(fh, "beta %12.8f\n", rad2deg(rcell.beta));
+	fprintf(fh, "gamma %12.8f\n", rad2deg(rcell.gamma));
+	
+	
 	reflection = integrated->reflections;
 	while ( reflection ) {
 		fprintf(fh, "%3i %3i %3i %12.8f\n", reflection->h, reflection->k, reflection->l, reflection->intensity);
@@ -130,7 +143,7 @@ static gint intensities_save_response(GtkWidget *widget, gint response, ControlC
 	if ( response == GTK_RESPONSE_ACCEPT ) {
 		char *filename;
 		filename = gtk_file_chooser_get_filename(GTK_FILE_CHOOSER(widget));
-		if ( intensities_do_save(ctx->integrated, filename) ) {
+		if ( intensities_do_save(ctx->integrated, ctx->cell, filename) ) {
 			displaywindow_error("Failed to save cache file.", ctx->dw);
 		}
 		g_free(filename);