Changeset 865

Timestamp:

Dec 4, 2009 5:13:22 PM (13 years ago)

Author:

toby

Message:

# on 2006/02/22 00:18:37, toby did:
fix bug in 2theta max for multiple hist addition
implement re-evaluation of multiplicities (ResetMultiplicities?)
add button to Reset Multiplicities to edit menu
update Multiplicities after an origin change
better explain origin shifts

File:

• trunk/addcmds.tcl (modified) (6 diffs, 3 props)

trunk/addcmds.tcl

@@ -1123 +1123 @@
                 -column 0 -row [incr row] -sticky w
         set newhist(usebank$i) 1
-        grid [entry $cfr.e$i -width 8 \
-                -textvariable newhist(tmin$i)] \
-                -column 1 -row $row -sticky w
+        grid [entry $cfr.e$i -width 8] -column 1 -row $row -sticky w
+        if {$newhist(insttype) == "TOF"} {
+            $cfr.e$i config -textvariable newhist(tmin$i)
+        } else {
+            $cfr.e$i config -textvariable newhist(tmax$i)
+        }
     }
     # resize the list
@@ -1604 +1607 @@
     grid [button $w1.d1 -text "Xform Origin 1 to Origin 2" \
               -command "XformAtoms2Origin2 $phase [list $numberList] $w1 [list $shift]" \
-             ] -row [incr row] -column 0 -columnspan 10 -sticky e
+             ] -row [incr row] -column 3 -columnspan 10 -sticky e
     if {$shift == ""} {$w1.d1 config -state disabled}
+
+    grid [button $w1.d4 -text "Reset Multiplicities" \
+                -command "ResetMultiplicities $phase $w" \
+                ] -row $row -column 0 -columnspan 3 -sticky w
 
 
@@ -1647 +1654 @@
     }
 
-    grid rowconfigure $w 5 -minsize 5
+    grid rowconfigure $w 7 -minsize 5
     if {[lindex $expmap(phasetype) [expr {$p - 1}]] != 4} {
         grid [TitleFrame $w.8 -bd 6 -relief groove \
@@ -1658 +1665 @@
     }
 
-    grid rowconfigure $w 9 -minsize 5
-    grid [frame $w.b] -row 10 -column 0 -columnspan 10 -sticky ew
+    grid rowconfigure $w 11 -minsize 5
+    grid [frame $w.b] -row 12 -column 0 -columnspan 10 -sticky ew
     pack [button $w.b.3 -text Close -command "destroy $w"] -side left \
             -padx 5 -pady 5
@@ -1704 +1711 @@
         incr expgui(changed)
     }
-    UpdateAtomLine $numberList $phase
+    # update multiplicities for the phase
+    set parent [winfo toplevel $w1]
+    ResetMultiplicities $phase $parent
+    SelectOnePhase $phase
+    MyMessageBox -parent $parent -type OK -default ok -title "Transform applied" \
+        -message "The coordinates of atoms [CompressList $numberList] have been transformed"
+#    UpdateAtomLine $numberList $phase
+    destroy $parent
 }
 
@@ -2362 +2376 @@
     }
 
+    ResetMultiplicities $phase $parent
+    SelectOnePhase $phase
     MyMessageBox -parent $parent -type OK -default ok -title "Shift applied" \
-        -message "A shift of \"$shift\" has been applied to atoms [CompressList $numberList]"
-    UpdateAtomLine $numberList $phase
+        -message "A shift of \"$shift\" has been added to coordinates of atoms [CompressList $numberList]"
+#    UpdateAtomLine $numberList $phase
     destroy $parent
 }
-# default
+
+# reset the site multiplicities using the EXPEDT program
+proc ResetMultiplicities {phase parent} {
+    global expgui tcl_platform
+    set input [open resetmult.inp w]
+    puts $input "Y"
+    puts $input "l a p $phase"
+    puts $input "l"
+    puts $input "x x x"
+    puts $input "x"
+    close $input
+    # Save the current exp file
+    savearchiveexp
+    # disable the file changed monitor
+    set expgui(expModifiedLast) 0
+    set expnam [file root [file tail $expgui(expfile)]]
+    set err [catch {
+        if {$tcl_platform(platform) == "windows"} {
+            exec [file join $expgui(gsasexe) expedt.exe] $expnam < resetmult.inp >& resetmult.out
+        } else {
+            exec [file join $expgui(gsasexe) expedt] $expnam < resetmult.inp >& resetmult.out
+        }
+    } errmsg]
+    loadexp $expgui(expfile)
+    catch {file delete resetmult.inp}
+    if {$expgui(showexptool) || $err} {
+        set fp [open resetmult.out r]
+        set out [read $fp]
+        close $fp
+        if {$errmsg != ""} {
+            append errmsg "\n" $out
+        } else {
+            set errmsg $out
+        }
+        set msg "Please review the result from listing the phase." 
+        if {$err} {append msg "\nIt appears an error occurred!"}
+        ShowBigMessage $parent.msg $msg $errmsg OK "" $err
+    }
+}
+
+# default values
 set newhist(insttype) {}
 set newhist(dummy) 0