Changeset 255 for trunk/expgui

Timestamp:

Dec 4, 2009 5:03:00 PM (14 years ago)

Author:

toby

Message:

# on 2000/08/04 18:29:16, toby did:
Change phase buttons, add "Add Phase" after last phase
change old "Add Phase" to "Replace Phase" (not yet implemented)
Add xform atoms button w/dialog
implement sort on occupancy
change error message when a non-existing atom is selected (happens with empty phase)
implement phase flags -- when more than one phase is present
move SetPhaseFlag? to readexp.tcl
/

File:

• trunk/expgui (modified) (17 diffs, 3 props)

trunk/expgui

@@ -666 +666 @@
     global expgui expmap
     eval destroy [winfo children $expgui(phaseFrame).top.ps]
+    pack [label $expgui(phaseFrame).top.ps.0 -text Phase:] -side left
     foreach num $expmap(phaselist) type $expmap(phasetype) {
         pack [button $expgui(phaseFrame).top.ps.$num -text $num \
-                -command "SelectOnePhase $num"] -side left
+                -command "SelectOnePhase $num" -padx 1.5m] -side left
         if {$type > 3} {
             $expgui(phaseFrame).top.ps.$num config -state disabled
         }
+    }
+    if {[file executable $expgui(exptool)] && \
+            [llength $expmap(phaselist)]} {
+        pack [button $expgui(phaseFrame).top.ps.10 -text "Add Phase" \
+                -padx 1.5m -command MakeAddPhaseBox] -side left
     }
 }
@@ -680 +686 @@
     global entryvar entrycmd expmap expgui
     set crsPhase {}
+    $expgui(atomxform) config -text "Xform Atoms" -state disabled
     foreach n $expmap(phaselist) type $expmap(phasetype) {
         if {$n == $num && $type <= 3} {
@@ -776 +783 @@
     set multhead "Mult"
     set coordhead "   "
+    set frachead "Occupancy"
     if  {$expgui(asorttype) == "type"} {
         # sort on atom type
@@ -797 +805 @@
         }
         set expmap(atomlistboxcontents) [lsort -integer -decreasing -index 1 $atomlist]
+    } elseif {$expgui(asorttype) == "occupancy"} {
+        # sort on atom number
+        set frachead "  Occup* "
+        foreach atom $expmap(atomlist_$phase) {
+            lappend atomlist "$atom [atominfo $phase $atom frac] $phase"
+        }
+        set expmap(atomlistboxcontents) [lsort -real -decreasing -index 1 $atomlist]
     } elseif {$expgui(asorttype) == "x"} {
         # sort on x
@@ -868 +883 @@
                 $namehead $typehead "ref/damp  " \
                 "fractional coordinates$coordhead" \
-                "$multhead Occupancy" \
-                "Uiso/Uij                                            "]
+                "$multhead $frachead" \
+                " Uiso/Uij                                            "]
     } else {
         $expgui(atomtitle) insert end [format "%10s %6s %8s%29s %9s  %s" \
                 $namehead $typehead "ref/damp  " \
                 "fractional coordinates$coordhead" \
-                "$multhead Occupancy" \
-                "Uiso"]
+                "$multhead $frachead" \
+                " Uiso"]
     }
     if {$mode != "reset"} {
@@ -904 +919 @@
 
     if {[llength $expgui(selectedatomlist)] == 0} {
-        puts  "How did this happen: [$expgui(atomlistbox) curselection]"
+        if $expgui(debug) {error "Attempt display non-existent atoms"}
     } elseif {[llength $expgui(selectedatomlist)] == 1} {
         editOneRecord $expgui(selectedatomlist)
@@ -926 +941 @@
     DisplayRefFlags $atomnum $p
     $expgui(EditingAtoms) config -text "Editing atom #$atomnum -- [atominfo $p $atomnum label]"
+    $expgui(atomxform) config -text "Xform Atom" -state normal
 }
 
@@ -947 +963 @@
     # this needs to track by phase
     DisplayRefFlags $numberList $p
+    $expgui(atomxform) config -text "Xform Atoms" -state normal
 }
 
@@ -1303 +1320 @@
     }
     # Top box
-    if $expgui(haveBW) {
-        catch {destroy $expgui(histFrame).pflag}
-    }
     if {$expgui(globalmode) != 0} {
+        if $expgui(haveBW) {
+            catch {destroy $expgui(histFrame).pflag}
+        }
         $expgui(histFrame).top.txt config \
                 -text "Selected Histograms: [CompressList $histlist]"
@@ -1314 +1331 @@
         grid forget $expgui(histFrame).top
         set expgui(bkglbl) "Edit Background"
-        if {$expgui(haveBW) && [llength $expmap(phaselist)] > 1} {
+        if $expgui(haveBW) {
+            catch {destroy $expgui(histFrame).pflag}
             TitleFrame $expgui(histFrame).pflag  \
                     -borderwidth 4 -side left -relief groove \
@@ -1638 +1656 @@
 }
 
+# this gets the phase flags as set in the expgui(pflag*) elements 
+# (linked to phase flag checkbuttons) and the sets the "HST xx NPHAS" flags
+# accordingly using SetPhaseFlag
 proc GetPhaseFlags {hist} {
     global expmap expgui
@@ -1647 +1668 @@
     incr expgui(changed)
     mapexp
-}
-
-proc SetPhaseFlag {hist plist} {
-    # make a 2 digit key -- hh
-    if {$hist < 10} {
-        set hh " $hist"
-    } else {
-        set hh $hist
-    }
-    set key "HST $hh NPHAS"
-    set str {}
-    foreach iph {1 2 3 4 5 6 7 8 9} {
-        if {[lsearch $plist $iph] != -1} {
-            append str {    1}
-        } else {
-            append str {    0}      
-        }
-    }
-    setexp $key $str 1 68
 }
 
@@ -2644 +2646 @@
     pack [label $expgui(phaseFrame).top.ps.0 -text "No Phases"] -side left
     
-    grid [label $expgui(phaseFrame).top.lA -text "  Phase name:" \
+    grid [label $expgui(phaseFrame).top.lA -text title: \
             -fg blue ] -column 1 -row 0 -sticky e
     grid [entry $expgui(phaseFrame).top.lB -textvariable entryvar(phasename) \
@@ -2676 +2678 @@
             -column 1 -row 0 -rowspan 2
     if [file executable $expgui(exptool)] {
-        button $frameLatt.newp -text Add\nPhase -command MakeAddPhaseBox
+        button $frameLatt.newp -text Replace\nPhase \
+                -command MakeReplacePhaseBox -state disabled
         grid $frameLatt.newp -column 0 -row 0 -rowspan 2 -sticky w
     }
@@ -2688 +2691 @@
     set expgui(atomtitle) $fbig.title
     bind $expgui(atomtitle) <Button-1> {
-        set i [lsearch {number type mult x y z} $expgui(asorttype)]
+        set i [lsearch {number type mult x y z occupancy} $expgui(asorttype)]
         incr i
-        set expgui(asorttype) [lindex {number type mult x y z number} $i]
+        set expgui(asorttype) [lindex {number type mult x y z occupancy number} $i]
         DisplayAllAtoms
     }
@@ -2726 +2729 @@
         grid $frame3.newa -column 11 -row 0
     }
-    
+    button [set expgui(atomxform) $frame3.xa] \
+            -command {MakeXformAtomsBox $expgui(curPhase)}
+    grid $expgui(atomxform) -column 11 -row 1 -sticky ew
+
     set f3l1 [label $frame3.l1 -text "Refinement Flags " -bg beige]
     grid $f3l1 -column 0 -row 1 -padx 2 -sticky nsw -pady 3
@@ -3169 +3175 @@
 set expgui(asorttype) number
 menu $expgui(fm).option.menu.asort
-foreach opt {number type mult x y z} {
+foreach opt {number type mult x y z occupancy} {
     $expgui(fm).option.menu.asort add radiobutton -command DisplayAllAtoms \
             -label $opt -value $opt -variable expgui(asorttype)