Changeset 1103

Timestamp:

Dec 22, 2010 2:33:59 PM (10 years ago)

Author:

toby

Message:

add note on possible origin 1 settings

File:

• branches/sandbox/addcmds.tcl (modified) (4 diffs)

branches/sandbox/addcmds.tcl

@@ -197 +197 @@
     # validate the input
     set err {}
+    set warn {}
     set title [$np.t1 get]
     if {[string trim $title] == ""} {
@@ -231 +232 @@
             append spg " R"
             if {$err == ""} {
-                # no need to warn on error
-                MyMessageBox -parent $np -title "Space Group Fix" \
-                -message "Adding a final 'R' to the space group for rhombohedral space group set in rhombohedral cell, as required in GSAS" \
-                -icon warning
+                append warn "Note that a rhombohedral setting was used, the space group symbol ($spg) as been flagged accordingly\n"
             }
         }
@@ -315 +313 @@
     }
     # now select the new phase
-    SelectOnePhase [lindex $expmap(phaselist) end]    
+    set phase [lindex $expmap(phaselist) end]
+    SelectOnePhase $phase
+    SpaceGroupWarnings $warn $phase $spg
 }
 
@@ -2524 +2524 @@
     set errmsg [runAddAtoms $phase $atomlist]
     RecordMacroEntry "runAddAtoms $phase [list $atomlist]" 0
+    SpaceGroupWarnings "" $phase $spg
     return $errmsg
+}
+
+proc SpaceGroupWarnings {warn phase spg} {
+    # warning on possible origin 1 setting
+    set shift [GetOrigin1Shift $phase]
+    if {$shift != ""} {
+        append warn "Note that this space group ($spg) has both Origin 1 and Origin 2 settings. Origin 2 must be used in GSAS. Please check atom multiplicities (or use the Results/composition command) to verify you have the correct origin setting. Note that the Xform Atoms/Xform Origin 1 to Origin 2 button can be used to correct this.\n"
+    }
+    if {$warn != ""} {
+        MyMessageBox -parent . -title "Space Group Note" \
+            -message $warn -icon warning
+    }
 }