Set crystal name in MTZ files

When using the GUI, it will be set to the corresponding indexing result
name.

4 files changed, 16 insertions, 10 deletions

diff --git a/libcrystfel/src/reflist-utils.c b/libcrystfel/src/reflist-utils.c
index 8f461522..a2de12d8 100644
--- a/libcrystfel/src/reflist-utils.c
+++ b/libcrystfel/src/reflist-utils.c
@@ -1030,7 +1030,9 @@ int write_to_mtz(RefList *reflist,
                  double min_res,
                  double max_res,
                  const char *filename,
-                 const char *dataset_name)
+                 const char *dataset_name,
+                 const char *crystal_name,
+                 const char *project_name)
 {
 #ifdef HAVE_LIBCCP4
 	MTZ *mtz;
@@ -1076,12 +1078,7 @@ int write_to_mtz(RefList *reflist,
 	cellp[4] = rad2deg(be);
 	cellp[5] = rad2deg(ga);
 
-	/* FIXME: Proposed labelling (GitLab #28):
-	 *  title = as above
-	 *  project = basename of folder containing crystfel.project
-	 *  crystal = name of indexing results run
-	 *  dataset = name of merge results run */
-	cr = MtzAddXtal(mtz, "Crystal_name", "Project_name", cellp);
+	cr = MtzAddXtal(mtz, crystal_name, project_name, cellp);
 	ds = MtzAddDataset(mtz, cr, dataset_name, 0.0);
 	columns[0] = MtzAddColumn(mtz, ds, "H", "H");
 	columns[1] = MtzAddColumn(mtz, ds, "K", "H");
diff --git a/libcrystfel/src/reflist-utils.h b/libcrystfel/src/reflist-utils.h
index bd60c642..ef65fba8 100644
--- a/libcrystfel/src/reflist-utils.h
+++ b/libcrystfel/src/reflist-utils.h
@@ -81,7 +81,8 @@ extern void reflist_add_command_and_version(RefList *list,
 
 extern int write_to_mtz(RefList *reflist, SymOpList *sym, UnitCell *cell,
                         double min_res, double max_res,
-                        const char *filename, const char *dataset_name);
+                        const char *filename, const char *dataset_name,
+                        const char *crystal_name, const char *project_name);
 
 extern int write_to_xds(RefList *reflist, SymOpList *sym, UnitCell *cell,
                         double min_res, double max_res, const char *filename);
diff --git a/src/get_hkl.c b/src/get_hkl.c
index fb0d04fc..e80383e5 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -915,7 +915,8 @@ int main(int argc, char *argv[])
 			ERROR("You must provide the MTZ output filename.\n");
 			r = 1;
 		} else {
-			r = write_to_mtz(input, mero, cell, 0, INFINITY, output, "dataset");
+			r = write_to_mtz(input, mero, cell, 0, INFINITY, output,
+			                 "dataset", "crystal", "project");
 		}
 	} else if ( strcasecmp(output_format_str, "xds") == 0 ) {
 		if ( output == NULL ) {
diff --git a/src/gui_export.c b/src/gui_export.c
index 50bd126c..36f1a032 100644
--- a/src/gui_export.c
+++ b/src/gui_export.c
@@ -93,6 +93,7 @@ static int export_to_mtz(struct gui_merge_result *result,
 	char *sym_str;
 	SymOpList *sym;
 	int r;
+	char *crystal_name;
 
 	reflist = read_reflections_2(result->hkl, &sym_str);
 	if ( reflist == NULL ) return 1;
@@ -101,8 +102,14 @@ static int export_to_mtz(struct gui_merge_result *result,
 	sym = get_pointgroup(sym_str);
 	if ( sym == NULL ) return 1;
 
+	/* FIXME: Proposed labelling (GitLab #28):
+	 *  project = basename of folder containing crystfel.project */
+	crystal_name = result->indexing_result_name;
+	if ( crystal_name == NULL ) {
+		crystal_name = "unknown";
+	}
 	r = write_to_mtz(reflist, sym, cell, min_res, max_res, filename,
-	                 result->name);
+	                 result->name, crystal_name, "project", bij);
 
 	free_symoplist(sym);
 	free(sym_str);