Changeset 1958 for branches/blt4/gui

Timestamp:

Nov 17, 2010, 7:52:26 AM (14 years ago)

Author:

gah

Message:

add unit cell to molvisviewer

File:

• branches/blt4/gui/scripts/molvisviewer.tcl (modified) (3 diffs)

branches/blt4/gui/scripts/molvisviewer.tcl

@@ -876 +876 @@
         if { $vector != "" } {
             set vertices [ComputeParallelepipedVertices $dataobj]
-    puts stderr "vertices=$vertices"
             SendCmd "raw -defer {verts = \[$vertices\]\n}"
             SendCmd "raw -defer {run \$PYMOL_PATH/rappture/box.py\n}"
@@ -2042 +2041 @@
 }
 
+# FIXME: Handle 2D vectors
 itcl::body Rappture::MolvisViewer::ComputeParallelepipedVertices { 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)
+    blt::vector point0(3) point1(3) point2(3) point3(3) point4(3) point5(3) \
+        point6(3) point7(3) origin(3) scale(3)
 
     set count 0
     set parent [$dataobj element -as object "components.parallelepiped"]
- puts stderr "parent=$parent"
     foreach child [$parent children] {
- puts stderr "child=$child"
         if { ![string match "vector*" $child] } {
             continue
@@ -2057 +2056 @@
         set vector  [$parent get $child]
         regexp -all {,} $vector {} vector
-        p$count set $vector
-    }
+        point$count set $vector
+    }
+    itcl::delete object $parent
     if { $count < 1 || $count > 3 } {
-        error "bad number of vectors supplied to paralledepiped"
-    }
-
-    set scale [$dataobj get components.parallelepiped.scale]
-    set n [llength $scale]
-    set sx 1.0 
-    set sy 1.0
-    set sz 1.0
+        error "bad number of vectors supplied to parallelepiped"
+    }
+    set values [$dataobj get components.parallelepiped.scale]
+    set n [llength $values]
+    scale set { 1.0 1.0 1.0 }
     if { $n == 1 } {
-        set sx [lindex $scale 0]
-        set sy [lindex $scale 0]
-        set sz [lindex $scale 0]
+        set scale(0:2) [lindex $values 0]
     } elseif { $n == 2 } {
-        set sx [lindex $scale 0]
-        set sy [lindex $scale 1]
+        set scale(0:1) [lindex $values 0]
     } elseif { $n == 3 } {
-        set sx [lindex $scale 0]
-        set sy [lindex $scale 1]
-        set sz [lindex $scale 2]
-    }
-    set origin [$dataobj get components.parallelepiped.origin]
-    set n [llength $origin]
-    p0 set { 0.0 0.0 0.0 }
+        scale set $values
+    }
+    set values [$dataobj get components.parallelepiped.origin]
+    set n [llength $values]
+    origin set { 0.0 0.0 0.0 }
     if { $n == 1 } {
-        set p0(0) [lindex $origin 0]
+        set origin(0) [lindex $values 0]
     } elseif { $n == 2 } {
-        set p0(0) [lindex $origin 0]
-        set p0(1) [lindex $origin 1]
+        set origin(0) [lindex $values 0]
+        set origin(1) [lindex $values 1]
     } elseif { $n == 3 } {
-        set p0(0) [lindex $origin 0]
-        set p0(1) [lindex $origin 1]
-        set p0(2) [lindex $origin 2]
-    }
-    p1 expr {p1 + p0}
-    p2 expr {p2 + p0}
-    p3 expr {p3 + p0}
-    p4 expr {p2 + p1}
-    p5 expr {p4 + p3}
-    p6 expr {p2 + p3}
-    p7 expr {p1 + p3}
+        origin set $values
+    }
+    point0 set { 0.0 0.0 0.0 }
+    point4 expr {point2 + point1}
+    point5 expr {point4 + point3}
+    point6 expr {point2 + point3}
+    point7 expr {point1 + point3}
 
     # Generate vertices as a string for PyMOL
-    set s ""
+    set vertices ""
     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 * $sx"
+    foreach n { 0 1 0 2 0 3 1 4 2 4 2 6 1 7 3 7 5 7 4 5 3 6 5 } {
+        x expr "(point${n} * scale) + origin"
         set values [x values]
-        append s "\[ [join $values {, }] \], \\\n"
-    }
-    x expr "p6 * $sx"
+        append vertices "\[ [join $values {, }] \], \\\n"
+    }
+    x expr "(point6 * scale) + origin"
     set values [x values]
-    append s "\[ [join $values {, }] \]  \\\n"
-    blt::vector destroy p0 p1 p2 p3 p4 p5 p6 p7 x
-    return $s
-}
+    append vertices "\[ [join $values {, }] \]  \\\n"
+    blt::vector destroy point0 point1 point2 point3 point4 point5 point6 \
+        point7 x origin scale
+    return $vertices
+}