Changeset 1030 for branches/sandbox/disagledit.tcl

Timestamp:

Oct 18, 2010 10:22:17 PM (11 years ago)

Author:

toby

Message:

add delta-d/d & manual zoom to widplt; distrest & distagledit: remove some puts & fix up some indentation

File:

• branches/sandbox/disagledit.tcl (modified) (1 diff)

branches/sandbox/disagledit.tcl

@@ -1 +1 @@
 proc DA_Initialize {} {
-catch {unset ::da_ddrad}
-catch {unset ::da_darad}
-catch {unset ::da_drad}
-catch {unset ::da_arad}
-catch {unset ::da_acon}
-catch {unset ::da_dcon}
+    catch {unset ::da_ddrad}
+    catch {unset ::da_darad}
+    catch {unset ::da_drad}
+    catch {unset ::da_arad}
+    catch {unset ::da_acon}
+    catch {unset ::da_dcon}
     set ::da_quit 1
-set ::da_phase $::expmap(phaselist)
-foreach j $::da_phase {
+    set ::da_phase $::expmap(phaselist)
+    foreach j $::da_phase {
         set ::da_dcon($j) [phaseinfo $j DistCalc]
         set b [regexp -all {[0-9]} $::da_dcon($j)]
         if {$b > 0} {
-           set ::da_dval($j) $::da_dcon($j)]
-           } else {
-             set ::da_dval$j ""
+            set ::da_dval($j) $::da_dcon($j)]
+    } else {
+        set ::da_dval$j ""
+    }
+
+    set ::da_acon($j) [phaseinfo $j AngCalc]
+    set c [regexp -all {[0-9]} $::da_acon($j)]
+    if {$c > 0} {set ::da_aval$j $::da_acon($j)
+    } else {
+        set ::da_aval$j ""}
+
+}
+
+}
+
+proc DA_Read {} {
+
+    set ::da_list [AtmTypList]
+    set da_angrad [DefAtmTypInfo angrad]
+    set da_distrad [DefAtmTypInfo distrad]
+
+    #Build search arrays
+    #::da_darad array contains default angle search radii
+    #::da_ddrad array contains default distance search radii
+    #::da_arad array contains current angle search radii
+    #::da_drad array contains current distance search radii
+
+    foreach j $da_angrad {
+        set ::da_darad([lindex $j 0]) [lindex $j 1]
+    }
+    foreach k $da_distrad {
+        set ::da_ddrad([lindex $k 0]) [lindex $k 1]
+    }
+    foreach i $::da_list {
+        set ::da_drad($i) [AtmTypInfo distrad $i]
+        set ::da_arad($i) [AtmTypInfo angrad $i]
+    }
+}
+
+#**************** Build Disagl Control Panel ****************************
+
+proc DA_Control_Panel {"launchdisagl 0"} {
+    DA_Initialize
+    DA_Read
+    destroy .disaglcon
+    set dcb .disaglcon
+    catch {toplevel $dcb}
+    eval destroy [winfo children $dcb]
+
+    #construct phase control box in phasecon frame
+    set phasecon $dcb.phasecon
+    frame $phasecon -bd 2 -relief groove
+    grid $phasecon -column 0 -row 0
+
+    label $phasecon.lbl1 -text "Bond Search \n Method"
+    label $phasecon.lbl2 -text "Angle Search \n Method"
+    grid  $phasecon.lbl1 -column 1 -row 0
+    grid  $phasecon.lbl2 -column 2 -row 0
+
+
+    foreach i $::da_phase {
+        label  $phasecon.phase$i -text "Phase $i" -width 8
+        set tacon [regexp {[0-9]+.[0-9]+} $::da_acon($i)]
+        set tdcon [regexp {[0-9]+.[0-9]+} $::da_dcon($i)]
+        if {$tacon} {set alist {none radii $::da_acon($i)}
+        } else {set alist {none radii {fixed search range}}}
+        if {$tdcon} {set dlist {none radii $::da_dcon($i)}
+        } else {set dlist {none radii {fixed search range}}}
+
+        #            set list  {none radii {fixed search range}}
+        #if {[set ::da_dval$i] != ""} {lappend list [set ::da_dval$i]}
+        eval tk_optionMenu $phasecon.dist$i ::da_dcon($i) $dlist
+        $phasecon.dist$i config -width 10
+        eval tk_optionMenu $phasecon.ang$i  ::da_acon($i) $alist
+        $phasecon.ang$i config -width 10
+        grid   $phasecon.phase$i -row $i -column 0 -padx 10
+        grid   $phasecon.dist$i  -row $i -column 1 -padx 10
+        grid   $phasecon.ang$i   -row $i -column 2 -padx 10
+    }
+
+    trace var ::da_dcon w DA_Controls
+    trace var ::da_acon w DA_Controls
+
+
+    #save box
+    set dasave $dcb.dasave
+    frame $dasave -bd 2 -relief groove
+    grid $dasave -column 0 -row 2
+
+    if {$launchdisagl} {
+        wm title $dcb "DISAGL Control Panel"
+        grab release $dcb
+        checkbutton $dasave.option -text "DISAGL output in separate window" \
+            -variable ::expgui(disaglSeparateBox)
+        grid $dasave.option -row 0 -column 0
+        button $dasave.sexit -text "Save and run DISAGL" -command DA_Save -bg LightGreen
+        grid $dasave.sexit -row 1 -column 0
+    } else {
+        wm title $dcb "Distance Search Parameters"
+        grab release $dcb
+        button $dasave.sexit -text "Save and Exit" -command DA_Save -bg LightGreen
+        grid $dasave.sexit -row 0 -column 0
+    }
+    button $dasave.quit -text "Cancel" -command "destroy $dcb"
+    grid $dasave.quit -row 2 -column 0
+
+
+    #construct control box
+
+
+    set dacon $dcb.dacon
+    frame $dacon -bd 2 -relief groove
+    grid $dacon -column 1 -row 2
+
+    button $dacon.default -text "Restore to Default Radii" -command {
+        foreach i $::da_list {
+            set ::da_drad($i) $::da_ddrad([lindex [split $i {+-}] 0])
+            set ::da_arad($i) $::da_darad([lindex [split $i {+-}] 0])
+        }
+    }
+    grid $dacon.default -row 3 -column 0 -columnspan 3
+
+    label $dacon.dradcon -text "Increment All Bond Search Radii (0.10 A)"
+    label $dacon.aradcon -text "Increment All Angle Search Radii (0.10 A)"
+    button $dacon.dradup -text "\u2191" -command DA_Inc_Drad
+    button $dacon.draddn -text "\u2193" -command DA_Dec_Drad
+    button $dacon.aradup -text "\u2191" -command DA_Inc_Arad
+    button $dacon.araddn -text "\u2193" -command DA_Dec_Arad
+    grid $dacon.dradcon -column 0 -row 0 -pady 5
+    grid $dacon.dradup  -column 1 -row 0 -padx 5
+    grid $dacon.draddn  -column 2 -row 0 -padx 5
+    grid $dacon.aradcon -column 0 -row 1 -pady 5
+    grid $dacon.aradup  -column 1 -row 1 -padx 5
+    grid $dacon.araddn  -column 2 -row 1 -padx 5
+
+    #     button $dacon.radcon -text "Radii Editor" -command {DA_Radii_Box .disaglcon}
+    #     grid $dacon.radcon -row 1 -column 0
+
+    DA_Radii_Box .disaglcon
+    putontop  .disaglcon
+    tkwait window .disaglcon
+    afterputontop
+    return $::da_quit
+
+}
+
+proc DA_Controls {var phase junk } {
+    if {[set ${var}($phase)] == "none"} {
+        if {$var == "::da_acon"} {
+            set ::da_dcon($phase) "none"
+            #puts 1
+        } else {
+            set ::da_acon($phase) "none"
+            #puts 2
         }
-
-        set ::da_acon($j) [phaseinfo $j AngCalc]
-        set c [regexp -all {[0-9]} $::da_acon($j)]
-        if {$c > 0} {set ::da_aval$j $::da_acon($j)
+    }
+    if {[set ${var}($phase)] != "none" && ($::da_dcon($phase) == "none" || $::da_acon($phase) == "none")} {
+        if {$var == "::da_acon"} {
+            set ::da_dcon($phase) "radii"
         } else {
-          set ::da_aval$j ""}
-
-}
-
-}
-
-proc DA_Read {} {
-
-   set ::da_list [AtmTypList]
-   set da_angrad [DefAtmTypInfo angrad]
-   set da_distrad [DefAtmTypInfo distrad]
-
-   #Build search arrays
-   #::da_darad array contains default angle search radii
-   #::da_ddrad array contains default distance search radii
-   #::da_arad array contains current angle search radii
-   #::da_drad array contains current distance search radii
-
-   foreach j $da_angrad {
-       set ::da_darad([lindex $j 0]) [lindex $j 1]
-   }
-   foreach k $da_distrad {
-       set ::da_ddrad([lindex $k 0]) [lindex $k 1]
-   }
-   foreach i $::da_list {
-           set ::da_drad($i) [AtmTypInfo distrad $i]
-           set ::da_arad($i) [AtmTypInfo angrad $i]
-   }
-}
-
-#**************** Build Disagl Control Panel ****************************
-
-proc DA_Control_Panel {"launchdisagl 0"} {
-     DA_Initialize
-     DA_Read
-     destroy .disaglcon
-     set dcb .disaglcon
-     catch {toplevel $dcb}
-     eval destroy [winfo children $dcb]
-
-     #construct phase control box in phasecon frame
-     set phasecon $dcb.phasecon
-     frame $phasecon -bd 2 -relief groove
-     grid $phasecon -column 0 -row 0
-
-     label $phasecon.lbl1 -text "Bond Search \n Method"
-     label $phasecon.lbl2 -text "Angle Search \n Method"
-     grid  $phasecon.lbl1 -column 1 -row 0
-     grid  $phasecon.lbl2 -column 2 -row 0
-
-
-     foreach i $::da_phase {
-             label  $phasecon.phase$i -text "Phase $i" -width 8
-             set tacon [regexp {[0-9]+.[0-9]+} $::da_acon($i)]
-             set tdcon [regexp {[0-9]+.[0-9]+} $::da_dcon($i)]
-             if {$tacon} {set alist {none radii $::da_acon($i)}
-                } else {set alist {none radii {fixed search range}}}
-             if {$tdcon} {set dlist {none radii $::da_dcon($i)}
-                } else {set dlist {none radii {fixed search range}}}
-
-#            set list  {none radii {fixed search range}}
-             #if {[set ::da_dval$i] != ""} {lappend list [set ::da_dval$i]}
-             eval tk_optionMenu $phasecon.dist$i ::da_dcon($i) $dlist
-                  $phasecon.dist$i config -width 10
-             eval tk_optionMenu $phasecon.ang$i  ::da_acon($i) $alist
-                  $phasecon.ang$i config -width 10
-             grid   $phasecon.phase$i -row $i -column 0 -padx 10
-             grid   $phasecon.dist$i  -row $i -column 1 -padx 10
-             grid   $phasecon.ang$i   -row $i -column 2 -padx 10
-     }
-
-     trace var ::da_dcon w DA_Controls
-     trace var ::da_acon w DA_Controls
-
-
-     #save box
-     set dasave $dcb.dasave
-     frame $dasave -bd 2 -relief groove
-     grid $dasave -column 0 -row 2
-
-     if {$launchdisagl} {
-       wm title $dcb "DISAGL Control Panel"
-       grab release $dcb
-       checkbutton $dasave.option -text "DISAGL output in separate window" \
-                   -variable ::expgui(disaglSeparateBox)
-       grid $dasave.option -row 0 -column 0
-       button $dasave.sexit -text "Save and run DISAGL" -command DA_Save -bg LightGreen
-       grid $dasave.sexit -row 1 -column 0
-     } else {
-       wm title $dcb "Distance Search Parameters"
-       grab release $dcb
-       button $dasave.sexit -text "Save and Exit" -command DA_Save -bg LightGreen
-       grid $dasave.sexit -row 0 -column 0
-     }
-     button $dasave.quit -text "Cancel" -command "destroy $dcb"
-     grid $dasave.quit -row 2 -column 0
-
-
-     #construct control box
-
-
-     set dacon $dcb.dacon
-     frame $dacon -bd 2 -relief groove
-     grid $dacon -column 1 -row 2
-
-     button $dacon.default -text "Restore to Default Radii" -command {
-            foreach i $::da_list {
-                    set ::da_drad($i) $::da_ddrad([lindex [split $i {+-}] 0])
-                    set ::da_arad($i) $::da_darad([lindex [split $i {+-}] 0])
-            }
-     }
-     grid $dacon.default -row 3 -column 0 -columnspan 3
-
-     label $dacon.dradcon -text "Increment All Bond Search Radii (0.10 A)"
-     label $dacon.aradcon -text "Increment All Angle Search Radii (0.10 A)"
-     button $dacon.dradup -text "\u2191" -command DA_Inc_Drad
-     button $dacon.draddn -text "\u2193" -command DA_Dec_Drad
-     button $dacon.aradup -text "\u2191" -command DA_Inc_Arad
-     button $dacon.araddn -text "\u2193" -command DA_Dec_Arad
-     grid $dacon.dradcon -column 0 -row 0 -pady 5
-     grid $dacon.dradup  -column 1 -row 0 -padx 5
-     grid $dacon.draddn  -column 2 -row 0 -padx 5
-     grid $dacon.aradcon -column 0 -row 1 -pady 5
-     grid $dacon.aradup  -column 1 -row 1 -padx 5
-     grid $dacon.araddn  -column 2 -row 1 -padx 5
-
-#     button $dacon.radcon -text "Radii Editor" -command {DA_Radii_Box .disaglcon}
-#     grid $dacon.radcon -row 1 -column 0
-
-DA_Radii_Box .disaglcon
-             putontop  .disaglcon
-             tkwait window .disaglcon
-             afterputontop
-             return $::da_quit
-
-}
-
-proc DA_Controls {var phase junk } {
-     if {[set ${var}($phase)] == "none"} {
-        if {$var == "::da_acon"} {
-           set ::da_dcon($phase) "none"
-           puts 1
-        } else {
-           set ::da_acon($phase) "none"
-           puts 2
+            set ::da_acon($phase) "radii"
         }
-     }
-     if {[set ${var}($phase)] != "none" && ($::da_dcon($phase) == "none" || $::da_acon($phase) == "none")} {
-        if {$var == "::da_acon"} {
-           set ::da_dcon($phase) "radii"
-        } else {
-           set ::da_acon($phase) "radii"
-        }
-     }
-
-
-#     if {[set ${var}($phase)] == "fixed search range"} {}
-      if {[set ${var}($phase)] != "none" && [set ${var}($phase)] != "radii" } {
-           catch {destroy .disaglcon.top}
-           set dedit .disaglcon.top
-           toplevel $dedit
-           bind $dedit <Return> "destroy $dedit"
-#           frame $dedit -bd 2 -relief groove
-#           pack $dedit -side top
-           set temp [regexp {[0-9]+.[0-9]+} [set ${var}($phase)]]
-           if {$temp == 0} {set ${var}($phase) 0.00}
-           if {$var == "::da_acon"} {
-              label $dedit.lbl1    -text "set angle fixed search range \n for phase $phase in angstroms"
-#              set ::da_acon($phase) 0
-              entry  $dedit.entry1 -textvariable ::da_acon($phase) -takefocus 1 
-                     $dedit.entry1 selection range 0 end
-              grid $dedit.lbl1 -column 0 -row 0
-              grid $dedit.entry1 -column 0 -row 1
-              focus $dedit.entry1
-           }
-           if {$var == "::da_dcon"} {
- #             set ::da_dcon($phase) 0
-              label $dedit.lbl1    -text "set bond fixed search range \n for phase $phase in angstroms"
-              entry  $dedit.entry1 -textvariable ::da_dcon($phase) -takefocus 1
-                     $dedit.entry1 selection range 0 end
-              grid $dedit.lbl1 -column 0 -row 0
-              grid $dedit.entry1 -column 0 -row 1
-              focus $dedit.entry1
-           }
-           button $dedit.quit -text "Set" -command "destroy $dedit"
-           grid $dedit.quit -column 0 -row 2
-           putontop $dedit
-           tkwait window $dedit
-           afterputontop
-     }
-
-
-
-
-#     puts "phase = $phase"
-#     puts "var = $var"
-#     puts "new value = [set ${var}($phase)]"
+    }
+
+
+    #     if {[set ${var}($phase)] == "fixed search range"} {}
+    if {[set ${var}($phase)] != "none" && [set ${var}($phase)] != "radii" } {
+        catch {destroy .disaglcon.top}
+        set dedit .disaglcon.top
+        toplevel $dedit
+        bind $dedit <Return> "destroy $dedit"
+        #           frame $dedit -bd 2 -relief groove
+        #           pack $dedit -side top
+        set temp [regexp {[0-9]+.[0-9]+} [set ${var}($phase)]]
+        if {$temp == 0} {set ${var}($phase) 0.00}
+        if {$var == "::da_acon"} {
+            label $dedit.lbl1    -text "set angle fixed search range \n for phase $phase in angstroms"
+            #              set ::da_acon($phase) 0
+            entry  $dedit.entry1 -textvariable ::da_acon($phase) -takefocus 1 
+            $dedit.entry1 selection range 0 end
+            grid $dedit.lbl1 -column 0 -row 0
+            grid $dedit.entry1 -column 0 -row 1
+            focus $dedit.entry1
+        }
+        if {$var == "::da_dcon"} {
+            #             set ::da_dcon($phase) 0
+            label $dedit.lbl1    -text "set bond fixed search range \n for phase $phase in angstroms"
+            entry  $dedit.entry1 -textvariable ::da_dcon($phase) -takefocus 1
+            $dedit.entry1 selection range 0 end
+            grid $dedit.lbl1 -column 0 -row 0
+            grid $dedit.entry1 -column 0 -row 1
+            focus $dedit.entry1
+        }
+        button $dedit.quit -text "Set" -command "destroy $dedit"
+        grid $dedit.quit -column 0 -row 2
+        putontop $dedit
+        tkwait window $dedit
+        afterputontop
+    }
+
+
+
+
+    #     puts "phase = $phase"
+    #     puts "var = $var"
+    #     puts "new value = [set ${var}($phase)]"
 }
 
 proc DA_Radii_Box {dcb args} {
-     #construct radii control box
-     catch {destory $dcb.radcon}
-     catch {destory $dcb.discon}
-     set radcon $dcb.radcon
-     frame $radcon -bd 2 -relief groove
-     grid $radcon -column 1 -row 0 -rowspan 2
-
-     label $radcon.lbl1 -text "Atom/Ion"
-     label $radcon.lbl2 -text "Bond \n Search Radii"
-     label $radcon.lbl3 -text "Angle \n Search Radii"
-     grid $radcon.lbl1 -row 0 -column 0
-     grid $radcon.lbl2 -row 0 -column 1
-     grid $radcon.lbl3 -row 0 -column 2
-     set count 1
-     foreach j [array names ::da_drad] {
-             label $radcon.atom$j -text "$j" -width 5
-             entry $radcon.drad$j -textvariable ::da_drad($j) -width 6 -takefocus 1
-             entry $radcon.arad$j -textvariable ::da_arad($j) -width 6 -takefocus 1
-             grid  $radcon.atom$j -row $count -column 0
-             grid  $radcon.drad$j -row $count -column 1
-             grid  $radcon.arad$j -row $count -column 2
-             incr count
-     }
+    #construct radii control box
+    catch {destory $dcb.radcon}
+    catch {destory $dcb.discon}
+    set radcon $dcb.radcon
+    frame $radcon -bd 2 -relief groove
+    grid $radcon -column 1 -row 0 -rowspan 2
+
+    label $radcon.lbl1 -text "Atom/Ion"
+    label $radcon.lbl2 -text "Bond \n Search Radii"
+    label $radcon.lbl3 -text "Angle \n Search Radii"
+    grid $radcon.lbl1 -row 0 -column 0
+    grid $radcon.lbl2 -row 0 -column 1
+    grid $radcon.lbl3 -row 0 -column 2
+    set count 1
+    foreach j [array names ::da_drad] {
+        label $radcon.atom$j -text "$j" -width 5
+        entry $radcon.drad$j -textvariable ::da_drad($j) -width 6 -takefocus 1
+        entry $radcon.arad$j -textvariable ::da_arad($j) -width 6 -takefocus 1
+        grid  $radcon.atom$j -row $count -column 0
+        grid  $radcon.drad$j -row $count -column 1
+        grid  $radcon.arad$j -row $count -column 2
+        incr count
+    }
 }
 
 
 proc DA_Inc_Drad {args} {
-        foreach j [array names ::da_drad] {
-                set ::da_drad($j) [format %.1f [expr $::da_drad($j) + 0.1]]
-        }
+    foreach j [array names ::da_drad] {
+        set ::da_drad($j) [format %.1f [expr $::da_drad($j) + 0.1]]
+    }
 }
 
 proc DA_Dec_Drad {args} {
-        foreach j [array names ::da_drad] {
-                set ::da_drad($j) [format %.1f [expr $::da_drad($j) - 0.1]]
-        }
+    foreach j [array names ::da_drad] {
+        set ::da_drad($j) [format %.1f [expr $::da_drad($j) - 0.1]]
+    }
 }
 proc DA_Inc_Arad {args} {
-        foreach j [array names ::da_arad] {
-                set ::da_arad($j) [format %.1f [expr $::da_arad($j) + 0.1]]
-        }
+    foreach j [array names ::da_arad] {
+        set ::da_arad($j) [format %.1f [expr $::da_arad($j) + 0.1]]
+    }
 }
 proc DA_Dec_Arad {args} {
-        foreach j [array names ::da_drad] {
-                set ::da_arad($j) [format %.1f [expr $::da_arad($j) - 0.1]]
-        }
+    foreach j [array names ::da_drad] {
+        set ::da_arad($j) [format %.1f [expr $::da_arad($j) - 0.1]]
+    }
 }
 
 proc DA_Save {args} {
-     foreach i $::da_list {
-           if {$::da_drad($i) >= 0 && $::da_drad($i) <= 10000} {
-              AtmTypInfo distrad $i set $::da_drad($i)
-           }
-           puts 1
-           if {$::da_arad($i) >= 0 && $::da_arad($i) <= 10000} {
-              AtmTypInfo angrad $i set $::da_arad($i)
-           }
-
-     }
-     foreach j $::da_phase {
+    foreach i $::da_list {
+        if {$::da_drad($i) >= 0 && $::da_drad($i) <= 10000} {
+            AtmTypInfo distrad $i set $::da_drad($i)
+        }
+        puts 1
+        if {$::da_arad($i) >= 0 && $::da_arad($i) <= 10000} {
+            AtmTypInfo angrad $i set $::da_arad($i)
+        }
+
+    }
+    foreach j $::da_phase {
         phaseinfo $j DistCalc set $::da_dcon($j)
         phaseinfo $j AngCalc set $::da_acon($j)
-     }
-     # indicate a change to the .EXP file
-     incr ::expgui(changed)
-     set ::da_quit 0
-     destroy .disaglcon
-}
+    }
+    # indicate a change to the .EXP file
+    incr ::expgui(changed)
+    set ::da_quit 0
+    destroy .disaglcon
+}