#$Id: zundel-all.vmd,v 1.1 2003/07/16 13:29:12 wwwadmin Exp $
################################
# load the molecule
mol new {zundel.xyz} type xyz 
mol addfile {zundel.dcd} type dcd waitfor all
# delete default representation
mol delrep 0 top
# bonds
mol representation DynamicBonds  1.2 0.15 10
mol color Name
mol selection {not name X}
mol material Opaque
mol addrep top
# atoms
mol representation VDW  0.2 15
mol color Name
mol selection {not name X}
mol material Opaque
mol addrep top
# wannier centers
mol representation VDW  0.15 12
mol color ColorId 15
mol selection {name X}
mol material Glass
mol addrep top
mol rename top {Zundel Ion}

##############################
# define function to (re-)draw the dipole vector
proc do_dipdraw {args} {
    # dipdata has the center and the direction/lenght of the vector
    # dipgraph has the indices of the vector graphic elements
    global dipdata dipgraph
    set molid 0
    # get the current frame number
    set frame [molinfo $molid get frame]
    if {[info exists dipdata($frame)]} then {
        if {[info exists dipgraph]} then {
            foreach g $dipgraph {
              graphics $molid delete $g
            }
        }
        graphics $molid color yellow
        lassign $dipdata($frame) cnt vec
        #                               scaling  res   radius
        set dipgraph [vmd_draw_vector $molid $cnt $vec 100000.0  10   0.08]
    }
}

# read in the dipole data
set sel [atomselect 0 "not name X"]
set dip [open "zundel.dip" r]
set n [molinfo 0 get numframes]
for {set i 0} {$i < $n} {incr i} {
    $sel frame $n
    $sel update
    set dipdata($i) [list [center_of_mass $sel] [gets $dip]]
}
close $dip

trace variable vmd_frame(0) w do_dipdraw

##############################
# function to draw the time bar with required options
proc do_time {args} {
# see source for explanations of the options  
   display_time_bar 1.0 50.0 "fs" 0
}

# connect do_time to vmd_frame
trace variable vmd_frame(0) w do_time

animate goto 0