diff options
| -rw-r--r-- | src/gui_export.c | 68 |
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) ) { |