# $Id: iso.tcl,v 1.1 2007/03/02 16:56:15 akohlmey Exp akohlmey $
# Display settings
display projection   Orthographic
display nearclip set 0.000000
display farclip  set 10.000000
display depthcue   off
# store the molecule id for later use
set updmol [mol new {02.cube} type cube waitfor all]
mol addfile {03.cube} type cube waitfor all
mol addfile {04.cube} type cube waitfor all
mol addfile {05.cube} type cube waitfor all
mol addfile {06.cube} type cube waitfor all
mol addfile {07.cube} type cube waitfor all
mol addfile {08.cube} type cube waitfor all
mol addfile {09.cube} type cube waitfor all
mol addfile {10.cube} type cube waitfor all
mol addfile {11.cube} type cube waitfor all
mol addfile {12.cube} type cube waitfor all
mol addfile {13.cube} type cube waitfor all
mol addfile {14.cube} type cube waitfor all
mol addfile {15.cube} type cube waitfor all
mol addfile {16.cube} type cube waitfor all
mol addfile {17.cube} type cube waitfor all
mol addfile {27.cube} type cube waitfor all
mol addfile {37.cube} type cube waitfor all
mol addfile {47.cube} type cube waitfor all
mol addfile {49.cube} type cube waitfor all

# Representation 0: The molecule
mol delrep 0 top
mol representation licorice
mol material Opaque
mol color Name
mol selection {all}
mol addrep top

# Representation 1: Positive isosurface
mol material Transparent
mol color ColorID 0
mol representation Isosurface 0.02 0.0 0.0 0.0
mol selection {all}
mol addrep top

# Representation 2: Negative isosurface
mol color ColorID 1
mol representation Isosurface -0.02 0.0 0.0 0.0
mol selection {all}
mol addrep top

set updrep1 [mol repname top 1]
set updrep2 [mol repname top 2]
mol rename top {test}


# use the volumetric data set for the isosurface corresponding to the frame.
# $updmol contains the id of the molecule and $updrep the (unique) name of 
# the isosurface representation
#
proc update_iso {args} { 
    global updmol
    global updrep1
    global updrep2

    # get representation id and return if invalid
    set repid1 [mol repindex $updmol $updrep1]
    if {$repid1 < 0} { return }
    set repid2 [mol repindex $updmol $updrep2]
    if {$repid2 < 0} { return }

    # update representation but replace the data set 
    # id with the current frame number.
    set frame [molinfo $updmol get frame]
    lassign [molinfo $updmol get "{rep $repid1}"] rep
    mol material Transparent
    mol color colorid 0
    mol representation [lreplace $rep 2 2 $frame]
    mol modrep $repid1 $updmol

    lassign [molinfo $updmol get "{rep $repid2}"] rep
    mol material Transparent
    mol color colorid 1
    mol representation [lreplace $rep 2 2 $frame]
    mol modrep $repid2 $updmol
}

trace variable vmd_frame($updmol) w update_iso
animate goto 0