Changeset 266 for trunk/import_cell.tcl

Timestamp:

Dec 4, 2009 5:03:11 PM (14 years ago)

Author:

toby

Message:

# on 2000/08/17 23:46:23, toby did:
perform origin shifts for Origin 1 settings

File:

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

trunk/import_cell.tcl

@@ -13 +13 @@
     set atomlist {}
     set spg {}
+    set shift {}
     set sgnum {}
     set setting {}
@@ -33 +34 @@
                 global expgui
                 set fp [open [file join $expgui(scriptdir) spacegrp.ref] r]
-                set spg_alt {}
                 while {[gets $fp line] >= 0} {
                     if {$sgnum == [lindex $line 1] && \
                             $setting == [lindex $line 2]} {
-                    set spg [lrange $line 8 end]
+                        set spg [lindex $line 8]
+                        set shift [lindex $line 9]
                         close $fp
                         break
-                    } elseif {$sgnum == [lindex $line 1]} {
-                        set spg_alt [lrange $line 8 end]
                     }
                 }
@@ -60 +59 @@
                 regsub {[1-9]*\+} $type {} type    
                 regsub {[1-9]*-} $type {} type    
-                lappend atomlist "$lbl [lrange $line 2 4] $type"
+                lappend typelist $type
+                lappend lbllist $lbl
+                lappend xyzlist [lrange $line 2 4]
             }
         }
     }
+    # create the atomlist
+    foreach type $typelist lbl $lbllist xyz $xyzlist {
+        if {$shift == ""} {
+            set l "$lbl $xyz $type"
+        } else {
+            set l $lbl
+            foreach x $xyz offset $shift {
+                lappend l [expr $x + $offset]
+            }
+            lappend l $type
+        }
+        lappend atomlist $l
+    }
     # exact spacegroup was not found
-    if {$spg == "" && $spg_alt == ""} {
+    if {$spg == ""} {
         # how did this happen
         MyMessageBox -parent . -type ok -icon error \
-                -message "Error: The space group number ($sgnum) in file $filename is invalid somehow."
-    } elseif {$spg == ""} {
+                -message "Error: The space group number ($sgnum) and setting ($setting) in file $filename is invalid!"
+    } elseif {$shift != ""} {
         # don't have the correct setting
         MyMessageBox -parent . -type ok -icon warning \
-                -message "Wrong setting: The space group setting ($sgnum #$setting) used in $filename does not match that in GSAS.\n\nYou must apply an origin shift to put the setting into Origin 2!"
-        set spg $spg_alt
-    } elseif {[lsearch $warnlist $sgnum] != -1} {
-        MyMessageBox -parent . -type ok -icon warning \
-                -message "Be warned!\nThe space group setting ($sgnum #$setting) used in $filename may not match that in GSAS.\nCheck that the coordinates and symmetry match."
+                -message "Note: an origin shift ($shift) has been added to the coordinates to convert them to the Origin Choice 2 setting (-1 at 000)"
     }
     return "[list $spg] [list $cell] [list $atomlist]"