Changeset 3140 for trunk

Timestamp:

Aug 16, 2012 9:42:06 AM (12 years ago)

Author:

ldelgass

Message:

Fixes for VTK molecule viewer: use scale values based on Angstroms (note that
client needs to send VTK data file in Angstroms), set radius scaling when
changing representation type

File:

• trunk/gui/scripts/vtkviewer.tcl (modified) (6 diffs)

trunk/gui/scripts/vtkviewer.tcl

@@ -237 +237 @@
         molecule-visible         1
         molecule-wireframe       0
-        molecule-palette        rainbow
+        molecule-palette         elementDefault
         mesh-edges           0
         mesh-lighting        1
@@ -243 +243 @@
         mesh-visible         1
         mesh-wireframe       0
-        mesh-palette            rainbow
+        mesh-palette         rainbow
     }]
 
@@ -1327 +1327 @@
             switch -- $value {
                 "ballandstick" {
+                    set rscale covalent
                     set ashow 1
                     set bshow 1
-                    set ascale 0.5
-                    set bscale 0.15
+                    set ascale 0.3
+                    set bscale 0.075
                 }
                 "balls" - "spheres" {
+                    set rscale covalent
                     set ashow 1
                     set bshow 0
-                    set ascale 0.5
-                    set bscale 0.15
+                    set ascale 0.3
+                    set bscale 0.075
                 }
                 "sticks" {
-                    set ashow 0
+                    set rscale none
+                    set ashow 1
                     set bshow 1
-                    set ascale 0.5
-                    set bscale 0.15
+                    set ascale 0.075
+                    set bscale 0.075
                 }
                 "spacefilling" {
+                    set rscale van_der_waals
                     set ashow 1
                     set bshow 0
                     set ascale 1.0
-                    set bscale 0.15
+                    set bscale 0.075
                 }
                 "rods"  {
+                    set rscale none
+                    set ashow 1
+                    set bshow 1
+                    set ascale 0.1
+                    set bscale 0.1
+                }
+                "wireframe" - "lines" {
+                    set rscale van_der_waals
                     set ashow 0
                     set bshow 1
-                    set ascale 0.5
-                    set bscale 0.25
-                }
-                "wireframe" - "lines" {
-                    set ashow 0
-                    set bshow 1
-                    set ascale 0.5
-                    set bscale 0.05
+                    set ascale 0.3
+                    set bscale 0.005
                 }
                 default {
@@ -1366 +1372 @@
                 }
             }
-            set ascale [expr $ascale * 0.1]
-            set bscale [expr $bscale * 0.1]
             foreach dataset [CurrentDatasets -visible $_first] {
                 foreach {dataobj comp} [split $dataset -] break
                 set type [$dataobj type $comp]
                 if { $type == "molecule" } {
-                    SendCmd [subst {
-                        molecule atoms $ashow $dataset
-                        molecule bonds $bshow $dataset
-                        molecule ascale $ascale $dataset
-                        molecule bscale $bscale $dataset
-                    }]
+                    SendCmd [subst {molecule rscale $rscale $dataset
+molecule atoms $ashow $dataset
+molecule bonds $bshow $dataset
+molecule ascale $ascale $dataset
+molecule bscale $bscale $dataset}]
                 }
             }
@@ -1492 +1495 @@
         -levels 6
         -opacity 1.0
+    }
+    if {[$dataobj type $comp] == "molecule"} {
+        set style(-color) elementDefault
     }
     set tag $dataobj-$comp
@@ -2261 +2267 @@
         "orange-to-blue"     "orange-to-blue"   
 
-    $itk_component(moleculepalette) value "BCGYR"
+    $itk_component(moleculepalette) value "elementDefault"
     bind $inner.palette <<Value>> \
         [itcl::code $this AdjustSetting molecule-palette]