Changeset 1792 for trunk/gui/scripts/analyzer.tcl

Timestamp:

Jul 7, 2010, 11:23:10 AM (14 years ago)

Author:

braffert

Message:

correctly pass pdb formula and lammps typemap from original molecule to sequence

File:

• trunk/gui/scripts/analyzer.tcl (modified) (3 diffs)

trunk/gui/scripts/analyzer.tcl

@@ -1213 +1213 @@
               if {[regexp "^MODEL" $line] && $framecontents != ""} {
                 set framepath $sequencepath.element($framenum)
-                set molpath $framepath.structure.components.molecule.pdb
-                $xmlobj put $molpath $framecontents
+                set molpath $framepath.structure.components.molecule
+                $xmlobj put $molpath.pdb $framecontents
                 $xmlobj put $molpath.formula $formula
                 $xmlobj put $framepath.index $framenum
@@ -1233 +1233 @@
             set seqlabel [$xmlobj get $path.$child.about.label]
             set descr [$xmlobj get $path.$child.about.description]
-            set formula [$xmlobj get $path.$child.components.molecule.formula]
+            set typemap [$xmlobj get $path.$child.components.molecule.lammpstypemap]
             $xmlobj put $sequencepath.about.label $seqlabel
             $xmlobj put $sequencepath.about.description $descr
@@ -1243 +1243 @@
               if {[regexp "^ITEM: ATOMS" $line] && $framecontents != ""} {
                 set framepath $sequencepath.element($framenum)
-                set molpath $framepath.structure.components.molecule.lammps
-                $xmlobj put $molpath $framecontents
+                set molpath $framepath.structure.components.molecule
+                $xmlobj put $molpath.lammps $framecontents
+                $xmlobj put $molpath.lammpstypemap $typemap
                 $xmlobj put $framepath.index $framenum
                 incr framenum