Changeset 538

Timestamp:

Dec 4, 2009 5:07:51 PM (11 years ago)

Author:

toby

Message:

# on 2002/01/22 22:28:53, toby did:
more complete space group checking

File:

• trunk/import_cif.tcl (modified) (1 diff, 3 props)

trunk/import_cif.tcl

@@ -73 +73 @@
     # get the space group
     set spg {}
+    set sgnum {}
     set msg {}
     catch {
         set spg [set block${i}(_symmetry_space_group_name_h-m)]
         regsub -all {'} $spg {} spg
+        set sgtmp [string toupper $spg]
+        # remove spaces from space group
+        regsub -all " " $sgtmp "" sgtmp
+        # make a copy where we treat bar 3 as the same as 3 
+        regsub -- "-3" $sgtmp "3" sgtmp3
         # see if this space group exists in the table
-        set fp [open [file join $expgui(scriptdir) spacegrp.ref] r]
-        while {[gets $fp line] >= 0} {
-            if {[string trim $spg] == [lindex $line 8]} {
-                close $fp
+        set fp1 [open [file join \
+                $expgui(scriptdir) spacegrp.ref] r]
+        while {[gets $fp1 line] >= 0} {
+            set testsg [string toupper [lindex $line 8]]
+            regsub -all " " $testsg "" testsg
+            if {$testsg == $sgtmp} {
+                set spg [lindex $line 8]
+                set sgnum [lindex $line 1]
                 break
-                set fp {}
-            }
-        }       
-        if {$fp != ""} {
-            close $fp
-            set msg "Warning: the Space Group ($spg) may not be correctly specified for GSAS"
+            } elseif {[lindex $line 1] >= 200} {
+                regsub -- "-3" $testsg "3" testsg3
+                if {$testsg3 == $sgtmp3} {
+                    set spg [lindex $line 8]
+                    set sgnum [lindex $line 1]
+                    break
+                }
+            } elseif {[lindex $line 1] <= 18} {
+                # monoclinic: change operators of form "1 xxx 1" to "xxx"
+                regsub -- " 1 (.*) 1" [string toupper [lindex $line 8]] "\\1" testsg
+                # remove spaces from space group
+                regsub -all " " $testsg "" testsg
+                if {$testsg == $sgtmp} {
+                    set spg [lindex $line 8]
+                    set sgnum [lindex $line 1]
+                    break
+                }
+            }
+            close $fp1
+        }
+        if {$spg == ""} {
+            set msg "Warning: a Space Group must be specified"
+        } elseif {$sgnum == ""} {
+            set msg "Warning: the Space Group ($spg) is likely incorrect for GSAS"
         }
     }