Changeset 777

Timestamp:

Dec 4, 2009 5:11:51 PM (13 years ago)

Author:

toby

Message:

# on 2004/04/03 22:21:52, toby did:
fix sort undefined bug
report warning when nothing selected to constrain

File:

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

trunk/atomcons.tcl

@@ -670 +670 @@
         set atmlst [lsort -real -index 1 $atmlst]
     } else {
-        error "Bad expgui(asorttype = $expgui(asorttype)"
+        # error "Bad expgui(asorttype) = $expgui(asorttype)"
+        # other -- ignore and sort on atom number
+        foreach atom $expmap(atomlist_$phase) {
+            lappend atmlst "$atom $atom $phase"
+        }
+        set atmlst [lsort -integer -index 1 $atmlst]
+
     }
     # make a list of atoms in the box
@@ -707 +713 @@
     # special variables XYZU & Uxx should only occur with num == "new"
     # then add new constraints
-    if {$expcons(var1) == ""} return
+    if {$expcons(var1) == ""} {
+        MyMessageBox -message \
+            "No variables were selected to constrain" \
+            -parent [winfo toplevel $expcons(atommaster)] \
+            -type {Fix} -default fix -icon error
+        return
+    }
     set varlist {{}}
     if {$expcons(var1) == "XYZU+-F"} {set varlist "X Y Z UISO FRAC"}
@@ -767 +779 @@
             }
         }
-        if {$atomlist == ""} return
+        if {$atomlist == ""} {
+            MyMessageBox -message \
+                "No atoms were selected to constrain" \
+                -parent [winfo toplevel $expcons(atommaster)] \
+                -type {Fix} -default fix -icon error
+            return
+        }
         # maximum number of parameters in a constraint is 500
         if {[llength $clist] > 500} {