Add "plain" MTZ file layout, distinct from "Bijvoet" layout

Closes: https://gitlab.desy.de/thomas.white/crystfel/-/issues/52

2 files changed, 24 insertions, 6 deletions

diff --git a/src/get_hkl.c b/src/get_hkl.c
index e80383e5..82bf5815 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -94,9 +94,10 @@ static void show_help(const char *s)
 "                              equivalent reflections.\n"
 "\n"
 "Don't forget to specify the output filename:\n"
-"  -o, --output=<filename>    Output filename (default: stdout).\n"
-"      --output-format=mtz    Output in MTZ format.\n"
-"      --output-format=xds    Output in XDS format.\n"
+"  -o, --output=<filename>     Output filename (default: stdout).\n"
+"      --output-format=mtz     Output in MTZ format.\n"
+"      --output-format=mtz-bij Output in MTZ format, Bijvoet pairs together\n"
+"      --output-format=xds     Output in XDS format.\n"
 );
 }
 
@@ -916,7 +917,19 @@ int main(int argc, char *argv[])
 			r = 1;
 		} else {
 			r = write_to_mtz(input, mero, cell, 0, INFINITY, output,
-			                 "dataset", "crystal", "project");
+			                 "dataset", "crystal", "project", 0);
+		}
+	} else if ( strcasecmp(output_format_str, "mtz-bij") == 0 ) {
+		if ( !libcrystfel_can_write_mtz() ) {
+			ERROR("Sorry, this version of CrystFEL was compiled "
+			      "without MTZ support (libccp4 is required)\n");
+			r = 1;
+		} else if ( output == NULL ) {
+			ERROR("You must provide the MTZ output filename.\n");
+			r = 1;
+		} else {
+			r = write_to_mtz(input, mero, cell, 0, INFINITY, output,
+			                 "dataset", "crystal", "project", 1);
 		}
 	} else if ( strcasecmp(output_format_str, "xds") == 0 ) {
 		if ( output == NULL ) {
diff --git a/src/gui_export.c b/src/gui_export.c
index 44a6ffc1..b0aef972 100644
--- a/src/gui_export.c
+++ b/src/gui_export.c
@@ -87,7 +87,8 @@ static int export_to_xds(struct gui_merge_result *result,
 
 static int export_to_mtz(struct gui_merge_result *result,
                          const char *filename, UnitCell *cell,
-                         double min_res, double max_res)
+                         double min_res, double max_res,
+                         int bij)
 {
 	RefList *reflist;
 	char *sym_str;
@@ -174,7 +175,9 @@ static int export_data(struct export_window *win, char *filename)
 	       min_res, max_res);
 
 	if ( strcmp(format, "mtz") == 0 ) {
-		r = export_to_mtz(result, filename, cell, min_res, max_res);
+		r = export_to_mtz(result, filename, cell, min_res, max_res, 0);
+	} else if ( strcmp(format, "mtz-bij") == 0 ) {
+		r = export_to_mtz(result, filename, cell, min_res, max_res, 1);
 	} else if ( strcmp(format, "xds") == 0 ) {
 		r = export_to_xds(result, filename, cell, min_res, max_res);
 	} else {
@@ -264,6 +267,8 @@ gint export_sig(GtkWidget *widget, struct crystfelproject *proj)
 	if ( libcrystfel_can_write_mtz() ) {
 		gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(win->format), "mtz",
 		                          "MTZ");
+		gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(win->format), "mtz-bij",
+		                          "MTZ, Bijvoet pairs together");
 	}
 	gtk_combo_box_text_append(GTK_COMBO_BOX_TEXT(win->format), "xds",
 	                          "XDS ASCII");