Changeset 1166 for trunk/Geo_Viewer.tcl

Timestamp:

Aug 17, 2011 6:17:04 PM (9 years ago)

Author:

toby

Message:

bring sandbox changes over to main release

File:

• trunk/Geo_Viewer.tcl (modified) (6 diffs)

trunk/Geo_Viewer.tcl

@@ -47 +47 @@
      array set ::geo_bonds ""
      set ::geo_alist ""
+     set ::geo_filterval 5.00
 }
 
@@ -60 +61 @@
    set angle_total -1
 
+   set ::geo_phase_list {}
+   catch {unset ::geo_angles}
+   catch {unset ::geo_bonds}
    array set ::geo_bonds ""
    array set ::geo_angles ""
    array set ::geo_angle_keys ""
+
 
    while {[gets $fh line] >= 0} {
@@ -143 +148 @@
     Geo_Read $root.disagl
     donewait
+    if {[llength  $::geo_phase_list] == 0} {
+        MyMessageBox -parent . -title "DISAGL Problem" \
+            -message "No output found in DISAGL output. Is something wrong with DISAGL settings or this .EXP file?" \
+            -icon error
+        return
+    }
      set mcb .maincontrolbox
      catch {toplevel $mcb}
@@ -175 +186 @@
      eval tk_optionMenu $sc.phase ::geo_entryvar(phase) $::geo_phase_list
      label $sc.atom1 -text "Atom Type"
+     label $sc.filterlab -text "Dmax Filter"
+     entry $sc.filterval -textvariable ::geo_filterval
+          $sc.filterval config -width 6
      #button $sc.engage -text "Print Info" -command Geo_Fill_Display
      grid $sc.phlabel -row 0 -column 0
-     grid $sc.phase  -row 0 -column 1
-     grid $sc.atom1 -column 0 -row 1
+     grid $sc.phase   -row 0 -column 1
+     grid $sc.atom1   -row 1 -column 0
+     grid $sc.filterlab   -row 2 -column 0
+     grid $sc.filterval -row 2 -column 1
 
      label $as.atom -text "Choose Atom(s)"
@@ -270 +286 @@
      label $top.toplabel1 -text "Atom 2" -width 8
      label $top.toplabel2 -text "symm" -width 8
-     label $top.toplabel3 -text "Distance" -width 8
+     label $top.toplabel3 -text "Distance" -width 10
      label $top.toplabel4 -text "Angle"
 #     grid $top.toplabel0 -column 0 -row 0
@@ -293 +309 @@
              set symlist {}
              incr rownum
+             if {[string trim $::geo_filterval] == ""} {set ::geo_filterval 5.00}
              foreach j $slist {
-                 lappend keylist [lindex $j 10]
-                 lappend atmlist [lindex $j 6]
-                 lappend symlist [lindex $j 9]
-                 label $::geo_side.atom1${bondnum} -text [lindex $j 5] -width 8
-                 label $::geo_main.atom2${bondnum} -text [lindex $j 6] -width 8
-                 label $::geo_main.atom2symm${bondnum} -text [lindex $j 9] -width 8
-                 label $::geo_main.bonddist${bondnum} -text [lindex $j 7] -width 8
-
-                 grid $::geo_side.atom1${bondnum} -row $rownum -column 0
-                 grid $::geo_main.atom2${bondnum} -row $rownum -column 0
-                 grid $::geo_main.atom2symm${bondnum} -row $rownum -column 1
-                 grid $::geo_main.bonddist${bondnum} -row $rownum -column 2
-
-                 set key [lindex $j 10]
-                 set atom [lindex $j 1]
-                 set phase [lindex $j 0]
-
-
-                 foreach k $keylist {
-
-                 if {$key != $k} {
-                    if {[array name ::geo_angles "$phase,$key,$atom,$k"] != ""} {
-                    label $::geo_main.$counter -text [lindex $::geo_angles($phase,$key,$atom,$k) 7]
-                    grid $::geo_main.$counter -row $rownum -column $colnum -padx 5
-                    incr colnum
-                    incr counter
-                    } elseif {[array name ::geo_angles "$phase,$k,$atom,$key"] != ""} {
-                    label $::geo_main.$counter -text [lindex $::geo_angles($phase,$k,$atom,$key) 7]
-                    grid $::geo_main.$counter -row $rownum -column $colnum -padx 5
-
-                    incr colnum
-                    incr counter
+                 if {[lindex $j 7] <= $::geo_filterval} {
+                    lappend keylist [lindex $j 10]
+                    lappend atmlist [lindex $j 6]
+                    lappend symlist [lindex $j 9]
+                    label $::geo_side.atom1${bondnum} -text [lindex $j 5] -width 8
+                    label $::geo_main.atom2${bondnum} -text [lindex $j 6] -width 8
+                    label $::geo_main.atom2symm${bondnum} -text [lindex $j 9] -width 8
+                    set bonddist [lindex $j 7]
+                    set bondesd  [lindex $j 8]
+                    set bondentry [formatSU $bonddist $bondesd]
+                    label $::geo_main.bonddist${bondnum} -text $bondentry -width 10
+
+                    grid $::geo_side.atom1${bondnum} -row $rownum -column 0
+                    grid $::geo_main.atom2${bondnum} -row $rownum -column 0
+                    grid $::geo_main.atom2symm${bondnum} -row $rownum -column 1
+                    grid $::geo_main.bonddist${bondnum} -row $rownum -column 2
+
+                    set key [lindex $j 10]
+                    set atom [lindex $j 1]
+                    set phase [lindex $j 0]
+
+
+                    foreach k $keylist {
+
+                            if {$key != $k} {
+                            # search for atom 1 - central atom - atom 2 angle.
+                            if {[array name ::geo_angles "$phase,$key,$atom,$k"] != ""} {
+                               set ang  [lindex $::geo_angles($phase,$key,$atom,$k) 7]
+                               set angesd [lindex $::geo_angles($phase,$key,$atom,$k) 8]
+                               set angentry [formatSU $ang $angesd]
+                               label $::geo_main.$counter -text $angentry
+#                               label $::geo_main.$counter -text [lindex $::geo_angles($phase,$key,$atom,$k) 7]
+                               grid $::geo_main.$counter -row $rownum -column $colnum -padx 5
+                               incr colnum
+                               incr counter
+                               # search for atom 2 - central atom - atom 1 angle.
+                            } elseif {[array name ::geo_angles "$phase,$k,$atom,$key"] != ""} {
+                               set ang  [lindex $::geo_angles($phase,$k,$atom,$key) 7]
+                               set angesd [lindex $::geo_angles($phase,$k,$atom,$key) 8]
+                               set angentry [formatSU $ang $angesd]
+                               label $::geo_main.$counter -text $angentry
+#                              label $::geo_main.$counter -text [lindex $::geo_angles($phase,$k,$atom,$key) 7]
+                              grid $::geo_main.$counter -row $rownum -column $colnum -padx 5
+
+                              incr colnum
+                              incr counter
+                            }
+                            }
                     }
-
-                 }
-                 }
                  incr bondnum
-                incr rownum
+                 incr rownum
                  set colnum 3
-
+             }
              }
                   set colnum 3