/usr/share/xcrysden/Tcl/modify.tcl is in xcrysden-data 1.5.53-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# Author: #
# ------ #
# Anton Kokalj Email: Tone.Kokalj@ijs.si #
# Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 #
# Jozef Stefan Institute Fax: x 386 1 477 3811 #
# Jamova 39, SI-1000 Ljubljana #
# SLOVENIA #
# #
# Source: $XCRYSDEN_TOPDIR/Tcl/modify.tcl
# ------ #
# Copyright (c) 1996-2003 by Anton Kokalj #
#############################################################################
#===========================
# OPTION: NumCellDrawn
#===========================
proc NumCellDrawn {} {
global species nxdir nydir nzdir nxdirold nydirold nzdirold \
NumCellDrawn periodic XCState myParam
if { $periodic(dim) == 0 } { return }
#just in any case
if { [info exists NumCellDrawn(done)] } { unset NumCellDrawn(done) }
# this option is only for $species != molecule
#if { $periodic(dim) == 0 } {
# tk_dialog .nmdwarning "Warning" "WARNING:\"Number of Units Drawn\" \
# option can not be applied for MOLECULES/CLUSTERS !!!" \
# warning 0 OK
# return
#}
# if $species is not defined (whan we are using viewer just for viewing)
if { [info exist species] == 0 && [xcIsActive properties] == 0 } { return }
if [winfo exists .ncd] { return }
set t [xcToplevel .ncd "Modify Number of Units Drawn" "Modify" \
. 100 50 1]
# some decorations
set f1 [frame $t.f1 -relief groove -bd 2]
pack $f1 -side top -padx 7 -pady 7 -ipadx 7 -ipady 7 -fill x
set m [message $f1.msg -justify center -width 200 -text \
"Specify number of cells to be drawn for each dimension:"]
pack $m -expand 1 -padx 5 -pady 5
if [info exists nxdir] {set nxdirold $nxdir}
if [info exists nydir] {set nydirold $nydir}
if [info exists nzdir] {set nzdirold $nzdir}
puts stdout "nxdir,nydir,nzdir> $nxdir $nydir $nzdir"
# display entries for specifying nxdir,nydir,nzdir
if { $periodic(dim) == 3 } {
if { [info exists myParam(CRYSTAL_MAXCELL)] } {
set max $myParam(CRYSTAL_MAXCELL)
} else {
set max 10
}
set dirs {x y z}
} elseif { $periodic(dim) == 2 } {
if { [info exists myParam(SLAB_MAXCELL)] } {
set max $myParam(SLAB_MAXCELL)
} else {
set max 20
}
set dirs {x y}
} elseif { $periodic(dim) == 1 } {
if { [info exists myParam(POLYMER_MAXCELL)] } {
set max $myParam(POLYMER_MAXCELL)
} else {
set max 50
}
set dirs x
}
set res [expr {int($max/10)}]
foreach i $dirs {
set sc [scale $f1.sc$i -from 1 -to $max \
-length 200 \
-variable n${i}dirold \
-orient horizontal \
-label "In [string toupper $i]-dir:" \
-tickinterval $res \
-digits 1 \
-resolution 1 \
-showvalue true \
-width 10]
pack $sc -side top -fill x -expand 1 -padx 5 -pady 5
}
set okf [frame $t.okf -relief sunken -bd 2]
set ok [button $okf.ok -text OK -command [list NumCellDrawnOK $t]]
set upd [button $t.upd -text Update \
-command [list NumCellDrawnOK $t update]]
set can [button $t.can -text Cancel -command [list NumCellDrawnCan $t]]
pack $okf -side left -expand 1 -padx 5m -pady 2m
pack $upd -side left -expand 1 -padx 5m -pady 2m -ipadx 1m -ipady 1m
pack $can -side left -expand 1 -padx 5m -pady 2m -ipadx 1m -ipady 1m
pack $ok -padx 1m -pady 1m -ipadx 1m -ipady 1m
}
proc NumCellDrawnOK {t {update 0}} {
global nxdir nydir nzdir nxdirold nydirold nzdirold \
species mode NumCellDrawn err system periodic
# for $species == molecule it is inpossible to come here !!!
# ndirx must be specified for POLYMERS, SLABS, CRYSTALS
check_var {{nxdirold posint}} .ncd.f1.frame.entry1
# check_var return $err; if $err --> mistake -> RETURN
if $err { return }
if { $periodic(dim) > 1 } {
check_var {{nydirold posint}} .ncd.f1.frame.entry2
}
if $err { return }
if { $periodic(dim) == 3 } {
check_var {{nzdirold posint}} .ncd.f1.frame.entry3
}
if $err { return }
# if we come so far everything is good, update a structure
if { $update == 0 } {
destroy $t
}
# check for AdvGeom options;
# in future this should be replaced with $periodic(dim) !!!
if { [info exists AdvGeom(slab)] } { set nzdirold 0 }
# if OK/UPDATE button was pressed, than set nxdir/nydir/nzdir values
if { [info exists nxdirold] } { set nxdir $nxdirold }
if { [info exists nydirold] } { set nydir $nydirold }
if { [info exists nzdirold] } { set nzdir $nzdirold }
GenGeomDisplay 1
}
proc NumCellDrawnCan {t} {
destroy $t
return
}
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