Changeset 3637 for trunk

Timestamp:

Apr 26, 2013, 5:25:25 AM (11 years ago)

Author:

gah

Message:

add pdb to vtk converter to drawing

Location:

trunk/gui/scripts

Files:

• drawing.tcl (modified) (4 diffs)
• molvisviewer.tcl (modified) (4 diffs)

trunk/gui/scripts/drawing.tcl

@@ -18 +18 @@
 
 itcl::class Rappture::Drawing {
-    constructor {xmlobj path} { 
-        # defined below 
-    }
-    destructor { 
-        # defined below 
-    }
-    public method limits {axis}
-    public method label { elem }
-    public method type { elem }
-    public method style { elem }
-    public method shape { elem }
-    public method values { elem }
-    public method data { elem }
-    public method hints {{keyword ""}} 
-    public method components { args } 
-
     private variable _drawing
     private variable _xmlobj 
@@ -45 +29 @@
     private variable _units
     private variable _limits
-}
+
+    constructor {xmlobj path} { 
+        # defined below 
+    }
+    destructor { 
+        # defined below 
+    }
+    public method limits {axis}
+    public method label { elem }
+    public method type { elem }
+    public method style { elem }
+    public method shape { elem }
+    public method values { elem }
+    public method data { elem }
+    public method hints {{keyword ""}} 
+    public method components { args } 
+    private method PdbToVtk { cname contents } 
+}
+
 
 # ----------------------------------------------------------------------
@@ -97 +99 @@
             }
             molecule* {
-                set _data($elem) [$_xmlobj get $path.$elem.vtk]
+                set pdbdata [$_xmlobj get $path.$elem.pdb]
+                if { $pdbdata != "" } {
+                    set contents [PdbToVTk $elem $pdbdata]
+                } else {
+                    set contents [$_xmlobj get $path.$elem.vtk]
+                }
                 set _data($elem) [string trim $_data($elem)]
                 set _styles($elem) [$_xmlobj get $path.$elem.about.style]
@@ -330 +337 @@
 }
 
+
+itcl::body Rappture::Drawing::PdbToVtk { cname contents } {
+    package require vtk
+
+    set reader $this-datasetreader
+    vtkPDBReader $reader
+
+    # Write the contents to a file just in case it's binary.
+    set tmpfile $cname[pid].pdb
+    set f [open "$tmpfile" "w"]
+    fconfigure $f -translation binary -encoding binary
+    puts $f $contents
+    close $f
+    $reader SetFileName $tmpfile
+    $reader Update
+    file delete $tmpfile
+
+    set output [$reader GetOutput]
+    set pointData [$output GetPointData]
+    set _scalars {}
+    for { set i 0 } { $i < [$pointData GetNumberOfArrays] } { incr i } {
+        set name [$pointData GetArrayName $i]
+        lappend _scalars $name $name "???"
+    }
+    set tmpfile $cname[pid].vtk
+    set writer $this-datasetwriter
+    vtkDataSetWriter $writer
+    $writer SetInputConnection [$reader GetOutputPort]
+    $writer SetFileName $tmpfile
+    $writer Write
+    rename $reader ""
+    rename $writer ""
+
+    set f [open "$tmpfile" "r"]
+    fconfigure $f -translation binary -encoding binary
+    set vtkdata [read $f]
+    close $f
+    file delete $tmpfile
+    return $vtkdata
+}

trunk/gui/scripts/molvisviewer.tcl

@@ -765 +765 @@
         set _cacheid $cacheid
     }
-    #debug "reading $size bytes from proxy\n"
     set data [ReceiveBytes $size]
     #debug "success: reading $size bytes from proxy\n"
@@ -964 +963 @@
                 # Save the PDB data in case the user wants to later save it.
                 set _pdbdata $data1
-                set nBytes [string length $data1]
+                set numBytes [string length $data1]
 
                 # We know we're buffered here, so append the "loadpdb" command
                 # with the data payload immediately afterwards.
-                ServerCmd "loadpdb -defer follows $model $state $nBytes"
+                ServerCmd "loadpdb -defer follows $model $state $numBytes"
                 append _outbuf $data1
                 set _dataobjs($model-$state)  1
@@ -977 +976 @@
                 # Save the PDB data in case the user wants to later save it.
                 set _pdbdata $data2
-                set nBytes [string length $data2]
+                set numBytes [string length $data2]
 
                 # We know we're buffered here, so append the "loadpdb" command
                 # with the data payload immediately afterwards.
-                ServerCmd "loadpdb -defer follows $model $state $nBytes"
+                ServerCmd "loadpdb -defer follows $model $state $numBytes"
                 append _outbuf $data2
                 set _dataobjs($model-$state)  1
@@ -1026 +1025 @@
                     # Save the PDB data in case the user wants to later save it.
                     set _pdbdata $data3
-                    set nBytes [string length $data3]
+                    set numBytes [string length $data3]
 
                     # We know we're buffered here, so append the "loadpdb" 
                     # command with the data payload immediately afterwards.
-                    ServerCmd "loadpdb -defer follows $model $state $nBytes"
+                    ServerCmd "loadpdb -defer follows $model $state $numBytes"
                     append _outbuf $data3
                 }