/usr/share/xcrysden/Tcl/wnSaveSFile.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/wnSaveSFile.tcl
# ------ #
# Copyright (c) 1996-2003 by Anton Kokalj #
#############################################################################
proc wnSaveSFile {} {
global system periodic
if { ![xcIsActive render] && $periodic(dim) != 3 } {
return
}
#if [file exists $system(SCRDIR)/xc_wienstruct.$system(PID)] {
# set file $system(SCRDIR)/xc_wienstruct.$system(PID)
#}
# t.k: I have disabled above "if", see the effects !!!
# ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
if { 0 } {
;
} else {
if { [catch {exec $system(FORDIR)/savestruct \
$system(SCRDIR)/xc_struc.$system(PID) > \
$system(SCRDIR)/xc_wnstr.$system(PID)}] } {
tk_dialog [WidgetName] ERROR \
"ERROR while saving WIEN2k STRUCT FILE" \
error 0 OK
return
}
set pwd [pwd]
cd $system(SCRDIR)
set def [wn_nn_def xc_wnstr $system(PID)]
WriteFile nn.def $def w
set tmp $system(SCRDIR)/xc_tmp.$system(PID)
WriteFile $tmp 2.0 w
# later $system(FORDIR) should be replaced by WIEN2k's nn-path
catch {exec $system(FORDIR)/nn nn.def < $tmp} error
switch -glob -- $error {
{*NN ENDS*} {
# file was OK
file copy -force xc_wnstr.$system(PID) xc_wnstr.struct
}
{*NN created*} {
# new file was created and is writen to xc_wnstr.struct
;
}
default {
# an error has occured
tk_dialog [WidgetName] ERROR \
"ERROR while executing \"nn\" program;\n\
ERORR Code: $error" \
error 0 OK
return
}
}
cd $pwd
set file $system(SCRDIR)/xc_wnstr.struct
}
set filetypes {
{{WIEN2k Struct File} {.struct} }
{{All Files} * }
}
set sfile [tk_getSaveFile -initialdir $system(PWD) \
-title "Save WIEN2k Struct File" \
-defaultextension .struct \
-filetypes $filetypes \
-parent .]
# maybe Cancel button was pressed
if { $sfile == {} } { return }
if [catch {file copy -force $file $sfile}] {
tk_dialog [WidgetName] ERROR \
"ERROR saving file $sfile" error 0 OK
return
}
wm title . "XCrySDen: [file tail $sfile]"
set xcMisc(titlefile) $sfile
return
}
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