Changeset 542

Timestamp:

Dec 4, 2009 5:07:55 PM (14 years ago)

Author:

toby

Message:

# on 2002/01/22 22:53:34, toby did:
support absplt in widplt routine
move export to .xtl to separate file
change order of date-sorted .EXP files, put newest on top

File:

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

trunk/gsascmds.tcl

@@ -1032 +1032 @@
 
 # run widplt
-proc widplt {} {
+proc widplt {"prog widplt"} {
     global expgui wishshell
-    exec $wishshell [file join $expgui(scriptdir) widplt] \
+    exec $wishshell [file join $expgui(scriptdir) $prog] \
             $expgui(expfile) &
 }
@@ -1144 +1144 @@
             -command "MakeWWWHelp expgui.html Composition"] \
             -side right
-}
-
-# save coordinates in an MSI .xtl file
-proc exp2xtl {} {
-    global expmap expgui
-    catch {destroy .export}
-    toplevel .export
-    wm title .export "Export coordinates"
-    bind .export <Key-F1> "MakeWWWHelp expgui.html ExportMSI"
-    pack [label .export.lbl -text "Export coordinates in MSI .xtl format"\
-            ] -side top -anchor center
-    pack [frame .export.ps] -side top -anchor w
-    pack [label .export.ps.lbl -text "Select phase: "] -side left
-    foreach num $expmap(phaselist) type $expmap(phasetype) {
-        pack [button .export.ps.$num -text $num \
-                    -command "SetExportPhase $num"] -side left
-        if {$type == 4} {
-            .export.ps.$num config -state disabled
-        }
-    }
-    pack [frame .export.sg] -side top
-    pack [label .export.sg.1 -text "Space Group: "] -side left
-    pack [entry .export.sg.2 -textvariable expgui(export_sg) -width 8] -side left
-    pack [checkbutton .export.sg.3 -variable expgui(export_orig) -text "Origin 2"] -side left
-    pack [frame .export.but] -side top -fill x -expand yes
-    if {[llength $expmap(phaselist)] > 0} {
-        pack [button .export.but.1 -text Write -command writextl] -side left
-        SetExportPhase [lindex $expmap(phaselist) 0]
-    }
-    pack [button .export.but.2 -text Quit -command "destroy .export"] -side left
-    pack [button .export.but.help -text Help -bg yellow \
-            -command "MakeWWWHelp expgui.html ExportMSI"] \
-            -side right
-    # force the window to stay on top
-    putontop .export
-    afterputontop
-}
-
-proc SetExportPhase {phase} {
-    global expmap expgui
-    foreach n $expmap(phaselist) type $expmap(phasetype) {
-        if {$n == $phase && $type != 4} {
-            .export.ps.$n config -relief sunken
-            set expgui(export_phase) $phase
-            # remove spaces from space group
-            set spacegroup [phaseinfo $phase spacegroup]
-            if {[string toupper [string range $spacegroup end end]] == "R"} {
-                set spacegroup [string range $spacegroup 0 \
-                        [expr [string length $spacegroup]-2]] 
-            }
-            regsub -all " " $spacegroup "" expgui(export_sg)    
-        } else { 
-            .export.ps.$n config -relief raised
-        }
-    }
-}
-
-
-proc writextl {} {
-    global expgui expmap
-    if ![catch {
-        set phase $expgui(export_phase)
-        set origin $expgui(export_orig)
-        set spsymbol $expgui(export_sg)
-    } errmsg] {
-        set errmsg {}
-        if {$phase == ""} {
-            set errmsg "Error: invalid phase number $phase"
-        } elseif {$spsymbol == ""} {
-            set errmsg "Error: invalid Space Group: $spsymbol"
-        }
-    }
-    if {$errmsg != ""} {
-        MyMessageBox -parent . -title "Export error" \
-                -message "Export error: $errmsg" -icon warning
-        return
-    }
-
-    if [catch {
-        set filnam [file rootname $expgui(expfile)]_${phase}.xtl
-        set spacegroup [phaseinfo $phase spacegroup]
-        set fp [open $filnam w]
-        puts $fp "TITLE from $expgui(expfile)"
-        puts $fp "TITLE history [string trim [lindex [exphistory last] 1]]"
-        puts $fp "TITLE phase [phaseinfo $phase name]"
-        puts $fp "CELL"
-        puts $fp "  [phaseinfo $phase a] [phaseinfo $phase b] [phaseinfo $phase c] [phaseinfo $phase alpha] [phaseinfo $phase beta] [phaseinfo $phase gamma]"
-        
-        puts $fp "Symmetry Label $spsymbol"
-        set rhomb 0
-        if {[string toupper [string range $spacegroup end end]] == "R"} {
-            set rhomb 1
-        }
-        if $origin {
-            puts $fp "Symmetry Qualifier origin_2"
-        }
-        if $rhomb {
-            puts $fp "Symmetry Qualifier rhombohedral"
-        }
-        
-        puts $fp "ATOMS"
-        puts $fp "NAME       X          Y          Z    UISO      OCCUP"
-        foreach atom $expmap(atomlist_$phase) {
-            set label [atominfo $phase $atom label]
-            # remove () characters
-            regsub -all "\[()\]" $label "" label
-            # are there anisotropic atoms?
-            if {[atominfo $phase $atom temptype] == "A"} {
-                set uiso [expr \
-                        ([atominfo $phase $atom U11] + \
-                        [atominfo $phase $atom U22] + \
-                        [atominfo $phase $atom U33]) / 3.]
-            } else {
-                set uiso [atominfo $phase $atom Uiso]
-            }
-            puts $fp "$label [atominfo $phase $atom x] \
-                        [atominfo $phase $atom y] [atominfo $phase $atom z] \
-                        $uiso  [atominfo $phase $atom frac]"
-        }
-    } errmsg] {
-        catch {close $fp}
-        MyMessageBox -parent . -title "Export error" \
-                -message "Export error: $errmsg" -icon warning
-    } else {
-        catch {close $fp}
-        MyMessageBox -parent . -title "Done" \
-                -message "File [file tail $filnam] was written in directory [file dirname $filnam]"
-    }
-    if {[llength $expmap(phaselist)] == 1} {destroy .export}
 }
 
@@ -2315 +2186 @@
     }
     if {$expgui(filesort) == 0} {
-        foreach pair [lsort -index 1 -integer $pairlist] {
+        foreach pair [lsort -index 1 -integer -decreasing $pairlist] {
             set file [lindex $pair 0]
             set modified [clock format [lindex $pair 1] -format "%T %D"]