GUI: Implement export to XDS_ASCII

1 files changed, 138 insertions, 1 deletions

diff --git a/src/gui_export.c b/src/gui_export.c
index 6a41b548..08b6219d 100644
--- a/src/gui_export.c
+++ b/src/gui_export.c
@@ -39,6 +39,7 @@
 #include <utils.h>
 #include <reflist-utils.h>
 #include <cell-utils.h>
+#include <symmetry.h>
 
 #include "gui_project.h"
 #include "crystfel_gui.h"
@@ -73,11 +74,147 @@ static int export_to_mtz_bij(struct gui_merge_result *result,
 }
 
 
+struct point_group_conversion
+{
+	char centering;
+	const char *crystfel;
+	int friedel;
+
+	int xds_spgnum;
+	char *xds_reindex;
+
+	const char *ccp4;
+};
+
+
+struct point_group_conversion pg_conversions[] = {
+
+	/* Triclinic */
+	{'P', "1",       0,     1, "h,k,l",      "P 1"},
+
+	/* Monoclinic */
+	{'P', "2_uaa",   0,     3, "k,-h,l",     "P211"},
+	{'P', "2/m_uaa", 1,     3, "k,-h,l",     "P211"},
+	{'P', "2_uab",   0,     3, "h,k,l",      "P121"},
+	{'P', "2/m_uab", 1,     3, "h,k,l",      "P121"},
+	{'P', "2_uac",   0,     3, "h,l,-k",     "P112"},
+	{'P', "2/m_uac", 1,     3, "h,l,-k",     "P112"},
+	{'P', "2",       0,     3, "h,l,-k",     "P121"}, /* unique axis c */
+	{'P', "2/m",     1,     3, "h,l,-k",     "P121"}, /* unique axis c */
+
+	{'C', "2_uaa",   0,     5, "k,-h,l",     "C211"},
+	{'C', "2/m_uaa", 1,     5, "k,-h,l",     "C211"},
+	{'C', "2_uab",   0,     5, "h,k,l",      "C121"},
+	{'C', "2/m_uab", 1,     5, "h,k,l",      "C121"},
+	{'C', "2_uac",   0,     5, "h,l,-k",     "C112"},
+	{'C', "2/m_uac", 1,     5, "h,l,-k",     "C112"},
+	{'C', "2",       0,     5, "h,l,-k",     "C121"}, /* unique axis c */
+	{'C', "2/m",     1,     5, "h,l,-k",     "C121"}, /* unique axis c */
+
+	/* Orthorhombic */
+	{'P', "222",     0,     16, "h,k,l",     "P222"},
+	{'P', "mmm",     1,     16, "h,k,l",     "P222"},
+	{'C', "222",     0,     21, "h,k,l",     "C222"},
+	{'C', "mmm",     1,     21, "h,k,l",     "C222"},
+
+	/* FIXME: Complete this list.  Ugh. */
+
+	{'*', NULL,  0, 0, NULL, NULL}
+};
+
+
+static int space_group_for_xds(const char *sym_str, char cen,
+                               const char **reindex)
+{
+	int i = 0;
+	do {
+		if ( (pg_conversions[i].centering == cen)
+		  && (strcmp(sym_str, pg_conversions[i].crystfel) == 0) )
+		{
+			*reindex = pg_conversions[i].xds_reindex;
+			return pg_conversions[i].xds_spgnum;
+		}
+		i++;
+	} while (pg_conversions[i].centering != '*');
+
+	ERROR("Couldn't derive XDS representation of symmetry.\n");
+	*reindex = "h,k,l";
+	return 1;
+}
+
+
 static int export_to_xds(struct gui_merge_result *result,
                          const char *filename, UnitCell *cell,
                          double min_res, double max_res)
 {
-	return 1;
+	FILE *fh;
+	RefList *reflist;
+	RefListIterator *iter;
+	Reflection *refl;
+	double a, b, c, al, be,ga;
+	char *sym_str;
+	SymOpList *sym;
+	const char *reindex_str;
+	SymOpList *reindex;
+
+	fh = fopen(filename, "w");
+	if ( fh == NULL ) return 1;
+
+	reflist = read_reflections_2(result->hkl, &sym_str);
+	if ( reflist == NULL ) return 1;
+	if ( sym_str == NULL ) return 1;
+
+	sym = get_pointgroup(sym_str);
+	if ( sym == NULL ) return 1;
+
+	cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga);
+
+	fprintf(fh, "!FORMAT=XDS_ASCII MERGE=TRUE FRIEDEL'S_LAW=%s\n",
+	        is_centrosymmetric(sym) ? "TRUE" : "FALSE");
+	fprintf(fh, "!SPACE_GROUP_NUMBER=%i\n",
+	        space_group_for_xds(sym_str, cell_get_centering(cell),
+	                            &reindex_str));
+	fprintf(fh, "!UNIT_CELL_CONSTANT= %.2f %.2f %.2f %.2f %.2f %.2f\n",
+	        a*1e10, b*1e10, c*1e10, rad2deg(al), rad2deg(be), rad2deg(ga));
+	fprintf(fh, "!NUMBER_OF_ITEMS_IN_EACH_DATA_RECORD=5\n");
+	fprintf(fh, "!ITEM_H=1\n");
+	fprintf(fh, "!ITEM_K=2\n");
+	fprintf(fh, "!ITEM_L=3\n");
+	fprintf(fh, "!ITEM_IOBS=4\n");
+	fprintf(fh, "!ITEM_SIGMA(IOBS)=5\n");
+	fprintf(fh, "!END_OF_HEADER\n");
+
+	reindex = parse_symmetry_operations(reindex_str);
+	if ( reindex == NULL ) return 1;
+
+	for ( refl = first_refl(reflist, &iter);
+	      refl != NULL;
+	      refl = next_refl(refl, iter) )
+	{
+		signed int h, k, l;
+		double one_over_d;
+
+		get_indices(refl, &h, &k, &l);
+		get_equiv(reindex, NULL, 0, h, k, l, &h, &k, &l);
+
+		one_over_d = 2.0*resolution(cell, h, k, l);
+		if ( (one_over_d > min_res) && (one_over_d < max_res) ) {
+
+			fprintf(fh, "%6i %6i %6i %9.2f %9.2f\n",
+			        h, k, l,
+			        get_intensity(refl),
+			        get_esd_intensity(refl));
+
+		}
+	}
+
+	fprintf(fh, "!END_OF_DATA\n");
+	free_symoplist(sym);
+	free(sym_str);
+	reflist_free(reflist);
+
+	fclose(fh);
+	return 0;
 }