/usr/share/xcrysden/examples/Scripting/pw_filters.tcl is in xcrysden-data 1.5.60-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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#****** ScriptingExamples/pw_filters.tcl ***
#
# NAME
# pw_filters.tcl -- check PWscf I/O filters
#
# USAGE
# xcrysden --script pw_filters.tcl
#
# COPYRIGHT
# Anton Kokalj (C) 2004
#
# PURPOSE
# This is a multiScript that tests the PWscf I/O filters. It uses a multiScript
# utility (see example: multiScript.tcl for more detail).
#
# AUTHOR
# Anton Kokalj
#
# CREATION DATE
# Sometime in February 2004
#
# SOURCE
scripting::multiScript {
# ------------------------------------------------------------------------
# This is the MAJOR script
#
# It opens files, one at a time
# ------------------------------------------------------------------------
global env
chdir [file join $env(XCRYSDEN_TOPDIR) examples PWSCF_files]
# PWscf input version < 1.2
scripting::exec scripting::filter::pwscfInput EthAl001-2x2.inp 2 {
1 13 2 6 3 1
}
# PWscf input version >= 1.2
scripting::exec scripting::filter::pwscfInput CH3Rh111.inp 2
# PWscf output version < 1.2
scripting::exec scripting::filter::pwscfOutput -lc EthAl001-2x2.out 2 {
1 13 2 6 3 1
}
# PWscf output version >= 1.2
scripting::exec scripting::filter::pwscfOutput -lc CH3Rh111.out 2
} {
# ------------------------------------------------------------------------
# This is the MINOR script
#
# It setup a given structure
# ------------------------------------------------------------------------
# ------------------------------------------------------------------------
# display the structure in appropriate display-mode
# ------------------------------------------------------------------------
scripting::lighting On
scripting::displayMode3D spacefill
# ------------------------------------------------------------------------
# zoom and rotate the structure
# ------------------------------------------------------------------------
scripting::zoom 0.4
scripting::rotate x +60
scripting::rotate y +20
# ------------------------------------------------------------------------
# display 3x3x1 cell
# ------------------------------------------------------------------------
scripting::buildCrystal 3 3 1
update
# be alive for 5 seconds
DisplayUpdateWidget dialog "Example will be alive for 5 seconds."
after 5000 {exit 0}
}
#******
|