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-rw-r--r--doc/indexamajig.txt8
-rw-r--r--doc/pattern_sim.txt7
-rw-r--r--src/cell.c1
-rw-r--r--src/symmetry.c14
4 files changed, 29 insertions, 1 deletions
diff --git a/doc/indexamajig.txt b/doc/indexamajig.txt
index eca053e4..a602a87d 100644
--- a/doc/indexamajig.txt
+++ b/doc/indexamajig.txt
@@ -95,6 +95,14 @@ Always using a right-handed cell means that the Bijvoet pairs can be told
apart.
+A Note about Unit Cell Settings
+-------------------------------
+
+CrystFEL's core symmetry module only knows about one setting for each unit cell.
+You must use the same setting. That means that the unique axis (for cells which
+have one) must be "c".
+
+
Unconventional Use
------------------
diff --git a/doc/pattern_sim.txt b/doc/pattern_sim.txt
index f70123e1..cbbcb749 100644
--- a/doc/pattern_sim.txt
+++ b/doc/pattern_sim.txt
@@ -18,3 +18,10 @@ $ echo symgen P63 | pdbset xyzin model.pdb xyzout model-P1.pdb
While on this subject, you might also want to include hydrogens in the model
using something like:
$ echo HYDROGENS APPEND | hgen xyzin model.pdb xyzout model-with-H.pdb
+
+
+A Note about Unit Cell Settings
+-------------------------------
+
+Please be sure to read the "Note about Unit Cell Settings" in the documentation
+for indexamajig.
diff --git a/src/cell.c b/src/cell.c
index d12191a7..7b5379a5 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -801,6 +801,7 @@ static void cell_set_pointgroup_from_pdb(UnitCell *cell, const char *sym)
if ( strcmp(sym, "P 63") == 0 ) new = "6";
if ( strcmp(sym, "P 21 21 21") == 0 ) new = "222";
+ if ( strcmp(sym, "P 2 2 2") == 0 ) new = "222";
if ( strcmp(sym, "P 43 21 2") == 0 ) new = "422";
if ( new != NULL ) {
diff --git a/src/symmetry.c b/src/symmetry.c
index 48194c8c..9153049d 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -52,8 +52,10 @@ static int check_cond(signed int h, signed int k, signed int l, const char *sym)
return ( (((h>0) && (k>=0)) || ((h==0) && (k==0))) && (l>=0)
&& (h>=k) ); /* Like 6/mmm */
if ( strcmp(sym, "422") == 0 )
- return ( (((h>=0) && (k>0)) || ((h==0) && (k==0)))
+ return ( (((h>0) && (k>=0)) || ((h==0) && (k==0)))
&& (h>=k) );
+ if ( strcmp(sym, "4") == 0 )
+ return ( ((h>0) && (k>=0)) || ((h==0) && (k==0)) );
/* Hexagonal */
if ( strcmp(sym, "6") == 0 )
@@ -89,6 +91,7 @@ int num_general_equivs(const char *sym)
if ( strcmp(sym, "mmm") == 0 ) return 8;
/* Tetragonal */
+ if ( strcmp(sym, "4") == 0 ) return 4;
if ( strcmp(sym, "422") == 0 ) return 8;
if ( strcmp(sym, "4/mmm") == 0 ) return 16;
@@ -145,6 +148,15 @@ void get_general_equiv(signed int h, signed int k, signed int l,
}
}
+ if ( strcmp(sym, "4") == 0 ) {
+ switch ( idx ) {
+ case 0 : *he = h; *ke = k; *le = l; return;
+ case 1 : *he = -h; *ke = -k; *le = l; return;
+ case 2 : *he = -k; *ke = h; *le = l; return;
+ case 3 : *he = k; *ke = -h; *le = l; return;
+ }
+ }
+
if ( strcmp(sym, "422") == 0 ) {
switch ( idx ) {
case 0 : *he = h; *ke = k; *le = l; return;