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authorThomas White <taw@physics.org>2010-11-12 16:45:13 +0100
committerThomas White <taw@physics.org>2012-02-22 15:27:05 +0100
commit55b16c49424cd61d6a00a167862c390c274c307e (patch)
treef60e375efb95f495e0ae7f29c14d3aa4578246e9 /src
parentabb67df4b77364b20a64b43ee3e427cacd60e22f (diff)
Add more symmetries, update docs about cell settings
Diffstat (limited to 'src')
-rw-r--r--src/cell.c1
-rw-r--r--src/symmetry.c14
2 files changed, 14 insertions, 1 deletions
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;