GUI: Complete the symmetry lookup table for export

1 files changed, 162 insertions, 25 deletions

diff --git a/src/gui_export.c b/src/gui_export.c
index a4e07577..b79d7518 100644
--- a/src/gui_export.c
+++ b/src/gui_export.c
@@ -77,37 +77,174 @@ struct point_group_conversion
 };
 
 
+/* Table for converting CrystFEL's knowledge about centering, point group
+ * and unique axis into something that can be recognised by external programs.
+ * If xds_spgnum=0, ccp4=NULL, or something is missing form this table entirely,
+ * it means that there is no way to represent the situation to that program
+ * without re-indexing the dataset. */
 struct point_group_conversion pg_conversions[] = {
 
-	/* Triclinic */
-	{'P', "1",       0,     1,      "P 1"},
+	/* Triclinic  */
+	{'P', "1",       0,      1,     "P 1"},
+	{'P', "-1",      1,      1,     "P 1"},
 
 	/* Monoclinic */
-	{'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 */
+	{'P', "2_uaa",   0,      0,     "P211"},
+	{'P', "m_uaa",   0,      0,     "Pm11"},
+	{'P', "2/m_uaa", 1,      0,     "P211"},
+	{'P', "2_uab",   0,      3,     "P121"},
+	{'P', "m_uab",   0,      0,     "P1m1"},
+	{'P', "2/m_uab", 1,      3,     "P121"},
+	{'P', "2_uac",   0,      0,     "P112"},
+	{'P', "m_uac",   0,      0,     "P11m"},
+	{'P', "2/m_uac", 1,      0,     "P112"},
+	{'P', "2",       0,      0,     "P121"}, /* unique axis c */
+	{'P', "m",       0,      0,     "P11m"}, /* unique axis c */
+	{'P', "2/m",     1,      0,     "P121"}, /* unique axis c */
+
+	{'A', "2_uab",   0,      0,     "A121"},
+	{'A', "m_uab",   0,      0,     "A1m1"},
+	{'A', "2/m_uab", 1,      0,     "A121"},
+	{'A', "2_uac",   0,      0,     "A112"},
+	{'A', "m_uac",   0,      0,     "A11m"},
+	{'A', "2/m_uac", 1,      0,     "A112"},
+	{'A', "2",       0,      0,     "A121"}, /* unique axis c */
+	{'A', "m",       0,      0,     "A11m"}, /* unique axis c */
+	{'A', "2/m",     1,      0,     "A121"}, /* unique axis c */
+
+	{'B', "2_uaa",   0,      0,     "B211"},
+	{'B', "m_uaa",   0,      0,     "Bm11"},
+	{'B', "2/m_uaa", 1,      0,     "B211"},
+	{'B', "2_uac",   0,      0,     "B112"},
+	{'B', "m_uac",   0,      0,     "B11m"},
+	{'B', "2/m_uac", 1,      0,     "B112"},
+	{'B', "2",       0,      0,     "B112"}, /* unique axis c */
+	{'B', "m",       0,      0,     "B11m"}, /* unique axis c */
+	{'B', "2/m",     1,      0,     "B112"}, /* unique axis c */
+
+	{'C', "2_uaa",   0,      0,     "C211"},
+	{'C', "m_uaa",   0,      0,     "Cm11"},
+	{'C', "2/m_uaa", 1,      0,     "C211"},
+	{'C', "2_uab",   0,      5,     "C121"},
+	{'C', "m_uab",   0,      0,     "C1m1"},
+	{'C', "2/m_uab", 1,      5,     "C121"},
+
+	{'I', "2_uaa",   0,      0,     "I211"},
+	{'I', "m_uaa",   0,      0,     "Im11"},
+	{'I', "2/m_uaa", 1,      0,     "I211"},
+	{'I', "2_uab",   0,      0,     "I121"},
+	{'I', "m_uab",   0,      0,     "I1m1"},
+	{'I', "2/m_uab", 1,      0,     "I121"},
+	{'I', "2_uac",   0,      0,     "I112"},
+	{'I', "m_uac",   0,      0,     "I11m"},
+	{'I', "2/m_uac", 1,      0,     "I112"},
+	{'I', "2",       0,      0,     "I121"}, /* unique axis c */
+	{'I', "m",       0,      0,     "I11m"}, /* unique axis c */
+	{'I', "2/m",     1,      0,     "I121"}, /* unique axis c */
 
 	/* Orthorhombic */
-	{'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. */
+	{'P', "222",       0,     16,     "P222"},
+	{'P', "mmm",       1,     16,     "P222"},
+	{'P', "mm2",       0,     25,     "Pmm2"},
+	{'A', "222",       0,      0,     "A222"},
+	{'A', "mmm",       1,      0,     "A222"},
+	{'A', "mm2",       0,     38,     "Amm2"},
+	{'B', "222",       0,      0,     "B222"},
+	{'B', "mmm",       1,      0,     "B222"},
+	{'B', "mm2",       0,      0,     "Bmm2"},
+	{'C', "222",       0,     21,     "C222"},
+	{'C', "mmm",       1,     21,     "C222"},
+	{'C', "mm2",       0,     35,     "Cmm2"},
+	{'F', "222",       0,     22,     "F222"},
+	{'F', "mmm",       1,     22,     "F222"},
+	{'F', "mm2",       0,     42,     "Fmm2"},
+	{'I', "222",       0,     23,     "I222"},
+	{'I', "mmm",       1,     23,     "I222"},
+	{'I', "mm2",       0,     45,     "Imm2"},
+
+	/* Tetragonal */
+	{'P', "4",         0,     75,     "P4"},    /* unique axis c */
+	{'P', "4/m",       1,     75,     "P4"},    /* unique axis c */
+	{'P', "422",       0,     89,     "P422"},  /* unique axis c */
+	{'P', "4/mmm",     1,     89,     "P422"},  /* unique axis c */
+	{'P', "4mm",       0,     99,     "P4mm"},  /* unique axis c */
+	{'P', "-4",        0,     81,     "P-4"},   /* unique axis c */
+	{'P', "-42m",      0,    111,     "P-42m"}, /* unique axis c */
+	{'P', "-4m2",      0,    115,     "P-4m2"}, /* unique axis c */
+	{'P', "4_uac",     0,     75,     "P4"},
+	{'P', "4/m_uac",   1,     75,     "P4"},
+	{'P', "422_uac",   0,     89,     "P422"},
+	{'P', "4/mmm_uac", 1,     89,     "P422"},
+	{'P', "4mm_uac",   0,     99,     "P4mm"},
+	{'P', "-4_uac",    0,     81,     "P-4"},
+	{'P', "-42m_uac",  0,    111,     "P-42m"},
+	{'P', "-4m2_uac",  0,    115,     "P-4m2"},
+	{'I', "4",         0,     79,     "I4"},    /* unique axis c */
+	{'I', "4/m",       1,     79,     "I4"},    /* unique axis c */
+	{'I', "422",       0,     97,     "I422"},  /* unique axis c */
+	{'I', "4/mmm",     1,     97,     "I422"},  /* unique axis c */
+	{'I', "4mm",       0,    107,     "I4mm"},  /* unique axis c */
+	{'I', "-4",        0,     82,     "I-4"},   /* unique axis c */
+	{'I', "-42m",      0,    121,     "I-42m"}, /* unique axis c */
+	{'I', "-4m2",      0,    119,     "I-4m2"}, /* unique axis c */
+	{'I', "4_uac",     0,     79,     "I4"},
+	{'I', "4/m_uac",   1,     79,     "I4"},
+	{'I', "422_uac",   0,     97,     "I422"},
+	{'I', "4/mmm_uac", 1,     97,     "I422"},
+	{'I', "4mm_uac",   0,    107,     "I4mm"},
+	{'I', "-4_uac",    0,     82,     "I-4"},
+	{'I', "-42m_uac",  0,    121,     "I-42m"},
+	{'I', "-4m2_uac",  0,    119,     "I-4m2"},
+
+	/* Trigonal (rhombohedral) */
+	{'R', "3_R",       0,      0,     "R3:R"},
+	{'R', "-3_R",      1,      0,     "R3:R"},
+	{'R', "32_R",      0,      0,     "R32:R"},
+	{'R', "-3m_R",     1,      0,     "R32:R"},
+	{'R', "3m_R",      0,      0,     "R3m:R"},
+
+	/* Trigonal (rhombohedral on hexagonal axes) */
+	{'H', "3_H",       0,    146,     "R3:H"},
+	{'H', "-3_H",      1,    146,     "R3:H"},
+	{'H', "32_H",      0,    155,     "R3:H"},
+	{'H', "-3m_H",     1,    155,     "R3:H"},
+	{'H', "3m_H",      0,      0,     "R3m:H"},
+
+	/* Trigonal (hexagonal) */
+	{'P', "3_H",       0,    143,     "P3"},
+	{'P', "-3_H",      1,    143,     "P3"},
+	{'P', "312_H",     0,    149,     "P312"},
+	{'P', "-31m_H",    1,    149,     "P312"},
+	{'P', "321_H",     0,    150,     "P321"},
+	{'P', "-3m1_H",    1,    150,     "P321"},
+	{'P', "3m1_H",     0,    156,     "P3m1"},
+	{'P', "31m_H",     0,    157,     "P31m"},
+
+	/* Hexagonal */
+	{'P', "6",         0,    168,     "P6"},
+	{'P', "6/m",       1,    168,     "P6"},
+	{'P', "622",       0,    177,     "P622"},
+	{'P', "6/mmm",     1,    177,     "P622"},
+	{'P', "6mm",       0,    177,     "P6mm"},
+	{'P', "-6m2",      0,    187,     "P-6m2"},
+	{'P', "-62m",      0,    189,     "P-62m"},
+
+	/* Cubic */
+	{'P', "23",        0,    195,     "P23"},
+	{'P', "m-3",       1,    195,     "P23"},
+	{'P', "432",       0,    207,     "P432"},
+	{'P', "m-3m",      1,    207,     "P432"},
+	{'P', "-43m",      0,    215,     "P -4 3 m"},
+	{'I', "23",        0,    197,     "I23"},
+	{'I', "m-3",       1,    197,     "I23"},
+	{'I', "432",       0,    211,     "I432"},
+	{'I', "m-3m",      1,    211,     "I432"},
+	{'I', "-43m",      0,    217,     "I -4 3 m"},
+	{'F', "23",        0,    196,     "F23"},
+	{'F', "m-3",       1,    196,     "F23"},
+	{'F', "432",       0,    209,     "F432"},
+	{'F', "m-3m",      1,    209,     "F432"},
+	{'F', "-43m",      0,    216,     "F -4 3 m"},
 
 	{'*', NULL,  0, 0, NULL}
 };