/usr/share/xcrysden/Tcl/wnOpen.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/wnOpenSFile.tcl
# ------ #
# Copyright (c) 1996-2003 by Anton Kokalj #
#############################################################################
proc wnOpenDirectory {} {
global system
set dir [tk_chooseDirectory \
-initialdir $system(PWD) \
-title "Choose WIEN2k case directory" \
-mustexist 1]
if { $dir == "" } {
return ""
}
if { ![file isdirectory $dir] } {
ErrorDialog "file \"$file\" does not exists !!!"
return ""
}
return $dir
}
proc wnOpenSFile {{file 0}} {
global fileselect system periodic species geng xcMisc wn
##########################################
# in WIEN2k there it is always 3D system #
##########################################
set periodic(dim) 3
set species crystal
if { $file == 0} {
fileselect "Open WIEN Struct File"
if { $fileselect(path) != "" } {
set file $fileselect(path)
} else {
puts stderr "WARNING:: \fileselect(path) = \"\""
flush stderr
return
}
}
if { ![file exists $file] } {
ErrorDialog "file \"$file\" does not exists !!!"
return
}
#
# get the lattice type from struct-file
#
set fID [open $file r]
gets $fID; # title line
set wn(lattice_type) [lindex [gets $fID] 0]
close $fID
#
# update the title of "."
#
set xcMisc(titlefile) $file
wm title . "XCrySDen: [file tail $file]"
file copy -force $file $system(SCRDIR)/xc_wienstruct.$system(PID)
#########################################################
# get the filehead out of filename (case.struct --> case)
set pwd [pwd]
cd [file dirname $file]
set filehead [file tail [FileHead $file]]
if { [catch {exec $system(FORDIR)/str2xcr $filehead}] } {
ErrorDialog "error while executing \"str2xcr\" program"
return
}
# now copy $filehead.xcr to $system(SCRDIR)/xc_str2xcr.$$
file rename -force ${filehead}.xcr $system(SCRDIR)/xc_str2xcr.$system(PID)
cd $pwd
#
# WIEN2k struct file is in BOHRs, thatwhy xc_str2xcr.$$ is in BOHRs
#
set geng(M3_ARGUMENT) [GetGengM3Arg BOHR 95]
xcAppendState wien
#
# determine periodic(igroup)
#
cd $system(SCRDIR)
xcCatchExecReturn $system(BINDIR)/gengeom $geng(M1_INFO) 1 $geng(M3_ARGUMENT) \
1 1 1 1 $system(SCRDIR)/xc_gengeom.$system(PID) \
$system(SCRDIR)/xc_str2xcr.$system(PID)
set fileID [open "$system(SCRDIR)/xc_gengeom.$system(PID)" r]
GetDimGroup periodic(dim) periodic(igroup) $fileID
close $fileID
ResetDispModes
DisplayDefaultMode
CellMode
OpenStruct .mesa $system(SCRDIR)/xc_struc.$system(PID)
# append 'render' to XCState(state) if "render" is not defines yet
xcAppendState render
xcUpdateState
return
}
proc wnOpenRenderDensity {} {
set filedir [wnOpenDirectory]
if { $filedir == "" } {
return
}
set filehead [file tail $filedir]
set file $filedir/$filehead.struct
wnOpenSFile $file
if { ! [file exists $file] } {
return
}
wnDensity $filedir
}
proc wnOpenCalcAndRenderDensity {} {
set filedir [wnOpenDirectory]
if { $filedir == "" } {
return
}
set filehead [file tail $filedir]
set file $filedir/$filehead.struct
wnOpenSFile $file
wnDetComOpt $filedir
wnDensity2D_or_3D $filedir
}
proc wnOpenKPath {} {
set filedir [wnOpenDirectory]
if { $filedir == "" } {
return
}
wnDetComOpt $filedir
wnKPath $filedir
}
proc wnOpenFS {} {
set filedir [wnOpenDirectory]
if { $filedir == "" } {
return
}
wnDetComOpt $filedir
wnFSInit $filedir
}
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