Changeset 1949 for branches

Timestamp:

Nov 16, 2010, 3:25:40 PM (14 years ago)

Author:

gah

Message:

add unit cell to molvisviewer

File:

• branches/blt4/gui/scripts/molvisviewer.tcl (modified) (4 diffs)

branches/blt4/gui/scripts/molvisviewer.tcl

@@ -135 +135 @@
     private method Representation {option {model "all"} }
     private method CartoonTrace {option {model "all"}}
+    private method ComputeParallelPipedVertices { dataobj }
     private method Cell {option}
     private method Rock {option}
-
 }
 
@@ -506 +506 @@
         "Set cartoon representation of bonds (sticks)."
 
-    checkbutton $inner.cell -text "Cell" \
+    checkbutton $inner.cell -text "Parallelpiped" \
         -command [itcl::code $this Cell toggle] \
         -font "Arial 9 bold"
@@ -873 +873 @@
             set _active($model) $dataobj
         }
-        set vectors [$dataobj get components.parallelpiped.vectors]
-        if { $vectors != "" } {
-            set rows [ComputeParellelPiped]
-            regsub -all {,} $vectors { } vectors
-            set rows {}
-            foreach { x y z } $vectors {
-                lappend rows "    \[ $x, $y, $z \]"
-            }
-            set rows [join $rows ",\\\n"]
-            SendCmd "raw -defer {verts = \[$rows\]\n}"
+        set vector [$dataobj get components.parallelpiped.vector]
+        if { $vector != "" } {
+            set vertices [ComputeParallelPipedVertices $dataobj]
+    puts stderr "vertices=$vertices"
+            SendCmd "raw -defer {verts = \[$vertices\]\n}"
             SendCmd "raw -defer {run \$PYMOL_PATH/rappture/box.py\n}"
             SendCmd "raw -defer {draw_box(verts)\n}"
@@ -2047 +2042 @@
 }
 
-itcl::body Rappture::MolvisViewer::ComputeParallelPiped { dataobj } {
+itcl::body Rappture::MolvisViewer::ComputeParallelPipedVertices { dataobj } {
+    # Create a vector for every 3D point
+    blt::vector p0(3) p1(3) p2(3) p3(3) p4(3) p5(3) p6(3) p7(3)
+
+    set count 0
+    set parent [$dataobj element -as object "components.parallelpiped"]
+ puts stderr "parent=$parent"
+    foreach child [$parent children] {
+ puts stderr "child=$child"
+        if { ![string match "vector*" $child] } {
+            continue
+        }
+        incr count
+        set vector  [$parent get $child]
+        regexp -all {,} $vector {} vector
+        p$count set $vector
+    }
+    if { $count < 1 || $count > 3 } {
+        error "bad number of vectors supplied to paralledpiped"
+    }
+
     set scale [$dataobj get components.parallelpiped.scale]
     set n [llength $scale]
+    set sx 1.0 
+    set sy 1.0
+    set sz 1.0
     if { $n == 1 } {
         set sx [lindex $scale 0]
         set sy [lindex $scale 0]
         set sz [lindex $scale 0]
-    } else { $n == 2 } {
+    } elseif { $n == 2 } {
         set sx [lindex $scale 0]
         set sy [lindex $scale 1]
-        set sz 1.0
-    } else { $n == 3 } {
+    } elseif { $n == 3 } {
         set sx [lindex $scale 0]
         set sy [lindex $scale 1]
         set sz [lindex $scale 2]
     }
-    set scale [$dataobj get components.parallelpiped.origin]
+    set origin [$dataobj get components.parallelpiped.origin]
     set n [llength $origin]
-    set x0 0.0
-    set y0 0.0 
-    set z0 0.0
+    p0 set { 0.0 0.0 0.0 }
     if { $n == 1 } {
-        set x0 [lindex $origin 0]
-    } else { $n == 2 } {
-        set x0 [lindex $scale 0]
-        set y0 [lindex $scale 1]
-    } else { $n == 3 } {
-        set x0 [lindex $scale 0]
-        set y0 [lindex $scale 1]
-        set z0 [lindex $scale 2]
-    }
-    set vectors [$dataobj get components.parallelpiped.vectors]
-    regexp -all {,} $vectors {} vectors
-    regexp -all {;} $vectors {\n} vectors
-    
-# -----------------------------------------------------------------------------
-# vscale --
-#
-# Takes: List a and list b
-# Returns: A new list with the components of a scaled by the components of b
-# -----------------------------------------------------------------------------
-
-proc vscale {a b} {
-   set nl []
-   lappend nl [expr [lindex $a 0]*[lindex $b 0]]
-   lappend nl [expr [lindex $a 1]*[lindex $b 0]]
-   lappend nl [expr [lindex $a 2]*[lindex $b 0]]
-   return $nl
-}
-
-   set v1 [blt::vector create v1]
-   $v1 length 3
-   $v1 set [lindex $vectors 1]
-   $v1 expr v1 * $
-   # Scale lattice vectors
-   set vec1 [vscale $uc(lv1) $uc(alatt)]
-   set vec2 [vscale $uc(lv2) $uc(alatt)]
-   set vec3 [vscale $uc(lv3) $uc(alatt)]
-   # Scale lattice vectors
-   set vec1 [vscale $uc(lv1) $uc(alatt)]
-   set vec2 [vscale $uc(lv2) $uc(alatt)]
-   set vec3 [vscale $uc(lv3) $uc(alatt)]
-
-   # Build list of unit cell vertices
-   set vlist []
-   lappend vlist [list 0.0 0.0 0.0]               ;# O
-   lappend vlist $vec1                            ;# O+a
-   lappend vlist $vec2                            ;# O+b
-   lappend vlist $vec3                            ;# O+c
-   lappend vlist [vsum [lindex $vlist 1] $vec2]   ;# O+a+b
-   lappend vlist [vsum [lindex $vlist 4] $vec3]   ;# O+a+b+c
-   lappend vlist [vsum [lindex $vlist 2] $vec3]   ;# O+b+c
-   lappend vlist [vsum [lindex $vlist 1] $vec3]   ;# O+a+c
-}
+        set p0(0) [lindex $origin 0]
+    } elseif { $n == 2 } {
+        set p0(0) [lindex $origin 0]
+        set p0(1) [lindex $origin 1]
+    } elseif { $n == 3 } {
+        set p0(0) [lindex $origin 0]
+        set p0(1) [lindex $origin 1]
+        set p0(2) [lindex $origin 2]
+    }
+    p4 expr {p2 + p1}
+    p5 expr {p4 + p3}
+    p6 expr {p2 + p3}
+    p7 expr {p1 + p3}
+
+    # Generate vertices as a string for PyMOL
+    set s ""
+    blt::vector x
+    foreach vertex { 0 1 0 2 0 3 1 4 2 4 2 6 1 7 3 7 5 7 4 5 3 6 5 } {
+        x expr "p$vertex * $sx"
+        set values [x values]
+        append s "\[ [join $values {, }] \], \\\n"
+    }
+    x expr "p6 * $sx"
+    set values [x values]
+    append s "\[ [join $values {, }] \]  \\\n"
+    blt::vector destroy p0 p1 p2 p3 p4 p5 p6 p7 x
+    return $s
+}