Changeset 379

Timestamp:

Dec 4, 2009 5:05:11 PM (13 years ago)

Author:

toby

Message:

# on 2001/04/16 21:25:33, toby did:
Add atom sort feature

File:

• trunk/addcmds.tcl (modified) (7 diffs, 3 props)

trunk/addcmds.tcl

@@ -772 +772 @@
     set row 0
     set col 0
-    foreach i {Atom\ntype Name x y z Occ Uiso Use} {
-        grid [label $np.l_${row}$i -text $i] -column [incr col] -row $row
-    }
+    grid [label $np.l_${row}0 -text "  #  "] -column $col -row $row
+    foreach i {Atom\ntype Name x y z Occ Uiso} \
+            var {type name x y z occ uiso} {
+        grid [button $np.l_${row}$i -text $i -padx 0 -pady 0 \
+                -command "sortAddAtoms $phase $top $var"] \
+                -column [incr col] -row $row -sticky nsew
+    }
+    grid [label $np.l_${row}Use -text Use\nFlag] -column [incr col] -row $row
 
     set expgui(SetAddAtomsScroll) 0
@@ -809 +814 @@
                 -column 3 -row 5 -columnspan 2 -sticky e
         grid [button $top.fr.b3 -text "Import atoms from: " \
-                -command "ImportAtoms \$expgui(importFormat) $top"] \
+                -command "ImportAtoms \$expgui(importFormat) $top $phase"] \
                 -column 0 -row 0 -sticky e
         eval tk_optionMenu $top.fr.b4 expgui(importFormat) \
@@ -1251 +1256 @@
 }
 
-proc ImportAtoms {format top} {
+proc ImportAtoms {format top phase} {
     global expgui
     foreach item $expgui(extensions_$format) {
@@ -1272 +1277 @@
         }
     }
+    # sort the atoms by number, so that empty entries are at the bottom
+    sortAddAtoms $phase $top number
 }
 
@@ -1484 +1491 @@
     set row 0
     set col 0
-    foreach i {Atom\ntype Name x y z Occ Uiso Use} {
-        grid [label $np.l_${row}$i -text $i] -column [incr col] -row $row
-    }
+    grid [label $np.l_${row}0 -text "  #  "] -column $col -row $row
+    foreach i {Atom\ntype Name x y z Occ Uiso} \
+            var {type name x y z occ uiso} {
+        grid [button $np.l_${row}$i -text $i -padx 0 -pady 0 \
+                -command "sortAddAtoms $phase $top $var"] \
+                -column [incr col] -row $row -sticky nsew
+    }
+    grid [label $np.l_${row}Use -text Use\nFlag] -column [incr col] -row $row
 
     # add the old atoms, if appropriate
@@ -1535 +1547 @@
                 -column 3 -row 5 -columnspan 2 -sticky e
         grid [button $top.fr.b3 -text "Import atoms from: " \
-                -command "ImportAtoms \$expgui(importFormat) $top"] \
+                -command "ImportAtoms \$expgui(importFormat) $top $phase"] \
                 -column 0 -row 0 -sticky e
         eval tk_optionMenu $top.fr.b4 expgui(importFormat) \
@@ -1689 +1701 @@
 }
 
+proc sortAddAtoms {phase top sortvar} {
+    global expgui
+    set np $top.canvas.fr
+    set validlist {}
+    set invalidlist {}
+    set row 0
+    while {![catch {grid info $np.e[incr row]t}]} {
+        set valid 1
+        set line $row
+        if !{$expgui(UseAtom$row)} {set valid 0}
+        lappend line $expgui(UseAtom$row)
+        if {[set type [string trim [$np.e${row}t get]]] == ""} {set valid 0}
+        lappend line [string trim [$np.e${row}t get]]
+        lappend line [string trim [$np.e${row}n get]]
+        foreach i {x y z o u} {
+            set tmp [string trim [$np.e${row}$i get]]
+            lappend line $tmp
+            if {$tmp == "" || [catch {expr $tmp}]} {set valid 0}
+        }
+        if {$valid} {
+            lappend validlist $line
+        } else {
+            lappend invalidlist $line
+        }
+    }
+    switch $sortvar {
+        type {set sortlist [lsort -index 2 -dictionary $validlist]}
+        name {set sortlist [lsort -index 3 -dictionary $validlist]}
+        x {set sortlist [lsort -index 4 -real $validlist]}
+        y {set sortlist [lsort -index 5 -real $validlist]}
+        z {set sortlist [lsort -index 6 -real $validlist]}
+        occ {set sortlist [lsort -index 7 -real $validlist]}
+        uiso  {set sortlist [lsort -index 8 -real $validlist]}
+        default {set sortlist $validlist}
+    }
+
+    if {[llength $invalidlist] > 0} {append sortlist " $invalidlist"}
+    set row 0
+    foreach line $sortlist {
+        incr row
+        set expgui(UseAtom$row) [lindex $line 1]
+        foreach item [lrange $line 2 end] \
+                var {t n x y z o u} {
+            $np.e${row}$var delete 0 end
+            $np.e${row}$var insert end $item
+        }
+    }
+}