GUI: Back out export reindex code

The reindexing is really going to create a whole world of pain.  Even if
we can make it work correctly, it still might come as a surprise to
people when the exported data is indexed differently (e.g. to data
exported to some other format).  Let's just forget the whole thing, and
refuse to export to formats which don't have a way to represent the data
we have.  Perhaps revisit this later if it becomes a big problem and we
want to put in the effort required.

1 files changed, 30 insertions, 38 deletions

diff --git a/src/gui_export.c b/src/gui_export.c
index 08b6219d..0daf8ae5 100644
--- a/src/gui_export.c
+++ b/src/gui_export.c
@@ -81,7 +81,6 @@ struct point_group_conversion
 	int friedel;
 
 	int xds_spgnum;
-	char *xds_reindex;
 
 	const char *ccp4;
 };
@@ -90,56 +89,53 @@ struct point_group_conversion
 struct point_group_conversion pg_conversions[] = {
 
 	/* Triclinic */
-	{'P', "1",       0,     1, "h,k,l",      "P 1"},
+	{'P', "1",       0,     1,      "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 */
+	{'P', "2_uaa",   0,     0,      "P211"},
+	{'P', "2/m_uaa", 1,     0,      "P211"},
+	{'P', "2_uab",   0,     3,      "P121"},
+	{'P', "2/m_uab", 1,     3,      "P121"},
+	{'P', "2_uac",   0,     0,      "P112"},
+	{'P', "2/m_uac", 1,     0,      "P112"},
+	{'P', "2",       0,     0,      "P121"}, /* unique axis c */
+	{'P', "2/m",     1,     0,      "P121"}, /* unique axis c */
+
+	{'C', "2_uaa",   0,     0,      "C211"},
+	{'C', "2/m_uaa", 1,     0,      "C211"},
+	{'C', "2_uab",   0,     5,      "C121"},
+	{'C', "2/m_uab", 1,     5,      "C121"},
+	{'C', "2_uac",   0,     0,      "C112"},
+	{'C', "2/m_uac", 1,     0,      "C112"},
+	{'C', "2",       0,     0,      "C121"}, /* unique axis c */
+	{'C', "2/m",     1,     0,      "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"},
+	{'P', "222",     0,     16,     "P222"},
+	{'P', "mmm",     1,     16,     "P222"},
+	{'C', "222",     0,     21,     "C222"},
+	{'C', "mmm",     1,     21,     "C222"},
 
 	/* FIXME: Complete this list.  Ugh. */
 
-	{'*', NULL,  0, 0, NULL, NULL}
+	{'*', NULL,  0, 0, NULL}
 };
 
 
-static int space_group_for_xds(const char *sym_str, char cen,
-                               const char **reindex)
+static int space_group_for_xds(const char *sym_str, char cen)
 {
 	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;
+	return 0;
 }
 
 
@@ -154,8 +150,7 @@ static int export_to_xds(struct gui_merge_result *result,
 	double a, b, c, al, be,ga;
 	char *sym_str;
 	SymOpList *sym;
-	const char *reindex_str;
-	SymOpList *reindex;
+	int spg;
 
 	fh = fopen(filename, "w");
 	if ( fh == NULL ) return 1;
@@ -169,11 +164,12 @@ static int export_to_xds(struct gui_merge_result *result,
 
 	cell_get_parameters(cell, &a, &b, &c, &al, &be, &ga);
 
+	spg = space_group_for_xds(sym_str, cell_get_centering(cell));
+	if ( spg == 0 ) return 1;
+
 	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, "!SPACE_GROUP_NUMBER=%i\n", spg);
 	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");
@@ -184,9 +180,6 @@ static int export_to_xds(struct gui_merge_result *result,
 	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) )
@@ -195,7 +188,6 @@ static int export_to_xds(struct gui_merge_result *result,
 		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) ) {