/usr/share/xcrysden/Tcl/band.tcl is in xcrysden-data 1.5.60-1build3.
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/band.tcl
# ------ #
# Copyright (c) 1996-2003 by Anton Kokalj #
#############################################################################
proc BANDGraph { NLINE {N_proj 1}} {
global properties prop ftn25 grafdata grafsize graf system
# ftn25(X1) ... Emin
# ftn25(X2) ... Emax
# ftn25(X3) ... not used
# ftn25(X4) ... dK
# ftn25(X5) ... Efermi
set fileID [open $prop(dir)/$prop(file)25 r]
#
# query GrapherID
#
set gID [NextGrapherID]
xcDebug "GrapherID:: -- $gID --"
set grafsize($gID,canW) 600
if { $prop(type_of_run) == "UHF" } {
set N_graf 2
set grafsize($gID,canH) 600
set grafdata($gID,N_text) 2
set grafdata($gID,Xtick_text_draw,1) 0
set grafdata($gID,text1) "Alpha Band Structure"
set grafdata($gID,text2) "Beta Band Structure"
} else {
set N_graf 1
set grafsize($gID,canH) 400
set grafdata($gID,N_text) 0
}
set grafdata(Xtick_draw) 0
set grafdata(Xtick_text_draw) 1
set grafdata(Ytick_draw) 1
set grafdata(Ytick_text_draw) 1
set grafdata($gID,N_graf) $N_graf
set grafsize($gID,margin_X1) $grafsize(margin_X1)
set grafsize($gID,margin_X2) $grafsize(margin_X2)
set grafsize($gID,margin_Y1) $grafsize(margin_Y1)
set grafsize($gID,margin_Y2) $grafsize(margin_Y2)
for {set i 1} {$i <= $N_graf} {incr i} {
set grafdata($gID,N_MXtick,$i) [expr $NLINE + 1]
set grafdata($gID,N_mXtick,$i) 0
set grafdata($gID,Xtick1,$i) 0.0
set grafdata($gID,Xtick1_text,$i) $properties(TICK1)
set grafdata($gID,Xmin,$i) 0.0
set grafdata($gID,N_Xline,$i) [expr $NLINE - 1]; #lines at K-nodes
}
#
# this will be for projected band structure
#
for {set ig 1} {$ig <= $N_graf} {incr ig} {
for {set ip 1} {$ip <= $N_proj} {incr ip} {
xcDebug "what1:: # of proj.:: $ip"
set grafdata($gID,N_point,$ig) 0
for {set i 1} {$i <= $NLINE} {incr i} {
ReadFTN25 BAND $fileID $gID $ip $ig
set grafdata($gID,X0,$ig) -$ftn25(X4); # used just here
for {set ni 1} {$ni <= $ftn25(NCOL)} {incr ni} {
set nxi [expr $grafdata($gID,N_point,$ig) + $ni]
set nxi1 [expr $grafdata($gID,N_point,$ig) + $ni - 1]
set grafdata($gID,X$nxi,$ig) \
[expr $grafdata($gID,X$nxi1,$ig) + $ftn25(X4)]
}
set grafdata($gID,N_point,$ig) \
[expr $grafdata($gID,N_point,$ig) + $ftn25(NCOL)]
if { $i < $NLINE } {
set grafdata($gID,Xline$i,$ig) $grafdata($gID,X$nxi,$ig)
set grafsize($gID,Xline${i}_width,$ig) 2
set grafsize($gID,Xline${i}_fill,$ig) "#000"
set grafsize($gID,Xline${i}_stipple,$ig) {}
}
set ii [expr $i + 1]
set grafdata($gID,Xtick$ii,$ig) $grafdata($gID,X$nxi,$ig)
set grafdata($gID,Xtick${ii}_text,$ig) $properties(TICK$ii)
if { $i == 1 && $ig == 1} {
set Ymin $ftn25(X1)
set Ymax $ftn25(X2)
} elseif { $ftn25(X1) < $Ymin } {
set Ymin $ftn25(X1)
} elseif { $ftn25(X2) > $Ymax } {
set Ymax $ftn25(X2)
}
}
}
}
for {set ig 1} {$ig <= $N_graf} {incr ig} {
set yrange [expr $Ymax - $Ymin]
set grafdata($gID,Yoffset,$ig) 0.05
set grafdata($gID,Xoffset,$ig) 0.0
set grafdata($gID,Ymin,$ig) \
[expr $Ymin - $yrange * $grafdata($gID,Yoffset,$ig)]
set grafdata($gID,Ymax,$ig) \
[expr $Ymax + $yrange * $grafdata($gID,Yoffset,$ig)]
set grafdata($gID,text${ig}_X) 0.02
set grafdata($gID,text${ig}_Y) \
[expr double($ig - 0.95) / double($N_graf)]
set grafdata($gID,N_segment,$ig) [expr $ftn25(NROW) * $N_proj]
set grafdata($gID,X_title,$ig) ""
set grafdata($gID,Y_title,$ig) "E / a.u."
set grafdata($gID,Xmax,$ig) $grafdata($gID,X$nxi,$ig)
set grafdata($gID,Yline1,$ig) $ftn25(X5); # Fermi Energy
set grafdata($gID,N_Yline,$ig) 1;
set grafdata($gID,Yline1_text,$ig) "E_Fermi"
set grafsize($gID,Yline1_stipple,$ig) @$system(BMPDIR)/dotH.bmp
set grafsize($gID,Yline1_fill,$ig) "#ff0000"
set grafsize($gID,Yline1_width,$ig) 1
set grafdata($gID,N_MYtick,$ig) 6
set grafdata($gID,N_mYtick,$ig) 2
set graf($gID,RorigX,$ig) 0.0
set graf($gID,RorigY,$ig) \
[expr double($N_graf - $ig) / double($N_graf)]
set graf($gID,RsizeX,$ig) 1.0
set graf($gID,RsizeY,$ig) \
[expr 1.0 / double($N_graf) - [XGraph2nMRel $gID 5]]
# Y tics
set dy [expr abs(($grafdata($gID,Ymax,$ig) - \
$grafdata($gID,Ymin,$ig)) / \
($grafdata($gID,N_MYtick,$ig) - 1))]
for {set i 1} {$i <= $grafdata($gID,N_MYtick,$ig)} {incr i} {
set grafdata($gID,Ytick$i,$ig) \
[expr $grafdata($gID,Ymin,$ig) + ($i - 1) * $dy]
set grafdata($gID,Ytick${i}_text,$ig) \
[TickFormat $grafdata($gID,Ytick$i,$ig) $dy]
#puts stdout "TICKS: $grafdata($gID,Ytick$i,$ig)"
}
}
close $fileID
}
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