Changeset 377 for trunk/import_cif.tcl

Timestamp:

Dec 4, 2009 5:05:09 PM (14 years ago)

Author:

toby

Message:

# on 2001/04/03 19:13:29, toby did:
support cifs w/o _atom_site_u_iso_or_equiv or _atom_site_b_iso_or_equiv
fix bug: always set data item names to lc

File:

• trunk/import_cif.tcl (modified) (3 diffs, 3 props)

trunk/import_cif.tcl

@@ -106 +106 @@
     }
     set uisolist {}
+    set Uconv 1
     catch {
         set uisolist [set block${i}(_atom_site_u_iso_or_equiv)]
-        set Uconv 1
     }
     if {$uisolist == ""} {
-        set uisolist [set block${i}(_atom_site_b_iso_or_equiv)]
-        set Uconv [expr 1/(8*3.14159*3.14159)]
+        catch {
+            set uisolist [set block${i}(_atom_site_b_iso_or_equiv)]
+            set Uconv [expr 1/(8*3.14159*3.14159)]
+        }
     }
     set occlist {}
@@ -126 +128 @@
             z [set block${i}(_atom_site_fract_z)] \
             lbl $lbllist uiso $uisolist occ $occlist type $typelist {
+        if {$uiso == ""} {set uiso 0.025}
         # should not be any quotes, but remove them, if there are
         foreach var {lbl type} {
@@ -261 +264 @@
             } else {
                 # There other tokens on this line
-                set dataname [string range $trimline 0 [expr $pos-1]]
+                set dataname [string tolower [string range $trimline 0 [expr $pos-1]]]
                 set line [string tolower [string range $trimline $pos end]]
             }