elk-lapw 2.3.22-1 / usr / bin / elk-bands

#!/bin/bash
# 
# Copyright (C) 2010 M. G. Blaber
# This file is distributed under the terms of the GNU General Public License.
# See the file COPYING for license details.
#
# http://elk.sourceforge.net/ 
#  
# Marty's plotting program for elk band structures.
# Changelog:
#  v0.2 - Fixed a bug regarding white space noticed by Kay Dewhurst
#
# Description:
# -Plots the bands from elk, including labels that you have specified in your 
#  elk.in file (see below for details)
# -Notes on the necessary files and programs and Usage are given below.
# -I recommend adding this script to your "path", a guide is given in the 
#  Installation Notes below.
# 
# A sample plot1d block is given below:
# -------------
# plot1d
#  3 100                  : nvp1d, npp1d
#  0.0   0.0   1.0   !G   : vlvp1d
#  0.5   0.5   1.0   !X
#  0.0   0.0   0.0   !G
# --------------
#
#Some user defineable plot parameters (You may always change the parameters of 
#individual plots by editing elk-bands.gps)
plot_width="15 cm"    #For publication, change to 8.5 cm
plot_height="10 cm"   #For publication, change to 6 - 10 cm
plot_font="Times, 18" #For publication, change to 12
border_linewidth="2"  
band_linewidth="1"    #This number is scaled by border_linewidth internally by gnuplot
#
#
# REQUIRED FILES:
# elk.in BAND.OUT BANDLINES.OUT 
#
# REQUIRED PROGRAMS:
# awk gnuplot 
#
# USAGE:
# elk-bands
# OR (energies in eV)
# elk-bands [min_energy] [max_energy]
# eg: elk-bands -5 10
#
# INSTALLATION NOTES:
# HOW TO ADD elk-bands TO YOUR PATH
# -Make a new directory in your home folder named bin:
#   mkdir /home/username/bin
# -Add this new directory to your path by editing your bashrc file,
#   /home/username/.bashrc
# and add the following line:
#   export PATH=$PATH:/home/username/bin
# To update the path variable for the terminal you are currently in, type:
#   source ~/.bashrc
#
###########

me="elk-bands"
version="0.2"
input_file=elk.in 
band_file=BAND.OUT
bandlines_file=BANDLINES.OUT

#Output:
gps_file=$me.gps
eps_file=$me.eps


echo "- Welcome to $me version $version"
echo "- Use ~ in front of any character in the labels list to make that letter greek!"
echo "---------------------------------------------"


#########
# Check Dependencies
# Error Message
dependencies_usage="ERROR - Programs required by $me not found.
$me requires the following programs:
- awk
- gnuplot
Your local package manager should have them, alternatively you can grab them from:
http://www.gnu.org/software/gawk/
http://www.gnuplot.info/
"
# awk check
check=$(which awk 2>&1)
if [ ! $? -eq 0 ]; then 
  echo "Ahhhhhhhhhhhhhh - No awk found"
  echo "$dependencies_usage"
  exit 1
fi
# gnuplot check
check=$(which gnuplot 2>&1)
if [ ! $? -eq 0 ]; then 
  echo "Ahhhhhhhhhhhhhh - No gnuplot found"
  echo "$dependencies_usage"
  exit 1
fi

echo "- Found awk and gnuplot"

#########
# Check for input files
# Error message
inputfiles_usage="ERROR - Some file required by $me not found.
$me requires the following files:
$input_file 
$band_file 
$bandlines_file"

# Check 
for f in $input_file $band_file $bandlines_file; do
  if [ ! -f $f ]; then
    echo "Ooops, can't find $f"
    echo "$inputfiles_usage"
    exit 1
  fi
done

echo "- Found $input_file $band_file $bandlines_file"

#########
# Check Parameters
# Error message
usage="Welcome to $me $version 
Usage (energies in eV):
$me [min energy] [max energy]
eg: elk-bands -5.5 10.0
"
# Check
if [ $1 ]; then 
  if [ $2 ]; then 
    min_energy=$1
    max_energy=$2
  else  
    echo "ERROR - Please provide both energies"
    exit 1
  fi
else #no parameters provided
  min_energy="-15"
  max_energy="15"
fi

#########
# Get the labels and check them
# Error for when someone forgets the labels in elk.in
label_usage="ERROR - Labels not found.
All tildes ~ convert the following letter to a greek symbol.
$me requires the plot1d block in $input_file to look like:
------------------------
plot1d
  7 400                  : nvp1d, npp1d
  0.0   0.0   1.0   ~G   : vlvp1d
  0.5   0.5   1.0   X
  0.0   0.0   0.0   ~G
  0.5   0.0   0.0   L
  0.5   0.5   0.0   Merry Christmas
  0.5   0.25 -0.25  W
  0.5   0.0   0.0   L
-------------------------
ERROR - Labels not defined correctly - scroll back up to see what went wrong
"

# Read the labels from elk.in and put them in a file label_names.tmp
cat $input_file | awk '{
  if($1=="plot1d"){go=1}
  if(go==2){number_of_labels=$1}
  if(go>number_of_labels+2){go=0}
  if(go>2){
    for (i = 4; i <= NF; i++){printf("%s ", $i)}
    printf("\n")
  }
  if(go>0){go=go+1}
}' | sed 's/://g' | sed 's/vlvp1d//g' | sed 's/ / /g'  > label_names.tmp

#Check the labels. 

no_label_line=$(cat label_names.tmp | awk '{if($1==""){print NR; exit}}')

if [ $no_label_line ]; then
  echo "ERROR - No label found on line $((no_label_line+2)) of plot1d block"
  echo "$label_usage"
  exit 1
fi

# Get the positions of the labels from bandlines file
cat $bandlines_file | awk 'BEGIN{last=-1}{
  if($1!=""){
    if($1!=last){last=$1;print $1}
  }
}' > label_positions.tmp

# Match up the labels with their positions and remove the exclamation marks if they exist
paste label_positions.tmp label_names.tmp  | sed 's/!//' > labels.tmp
rm label_names.tmp label_positions.tmp

#this thing joins all the labels together into a format gnuplot can understand.
labels=$(cat labels.tmp | awk '{
for (i = 2; i <= NF; i++){if (i==2){label=$i}else{label=label " " $i}}
printf("%s%s%s %f,  ",q,label,q,$1)
label=""
}' q=\" )

#Replace all instances of capital G with the gamma symbol
labels=$(echo $labels | sed 's/~\(.\)/\{\/Symbol \1\}/g' )

if [[ $labels == *"{/Symbol  }"* ]]
then
  echo "WARNING -> There is a space after a \"~\" in the labels block... get rid of it.";
fi

echo "- Found labels"

#########
# Write elk-bands.gps, the file which gnuplot uses.
#this is a neat trick to spew out a file without having to use quotes. the end of the file is labeled _EOF
cat > bands.tmp << _EOF
set terminal postscript enhanced eps colour lw $border_linewidth dashlength 2 font "$plot_font" size $plot_width, $plot_height
set style data lines

set output "$eps_file"

set ylabel "Energy (eV)"
set grid noytics xtics  #this puts vertical lines on the band structure according to xtics below
set xtics( $labels )
set mytics 5 #minor y tics, the number of little tics in between labeled tics.

unset key   #change this to "set key top left" or something if you want the key in the plot
            #if you use "set key" then the title "Bands" will appear in the key

plot [:][$min_energy:$max_energy] \
"BAND.OUT" using 1:((\$2)*27.21138386) title "Bands" lw $band_linewidth lt 1 lc rgb "black",\
0.0 lt -1 notitle
_EOF

#this thing just removes the final comma from the end of the "set xtics ( )" line.
cat bands.tmp | sed 's/, )/)/' > $gps_file

rm bands.tmp
rm labels.tmp

echo "- Plotting file written to $gps_file"

gnuplot $gps_file

if [ ! $? -eq 0 ]; then
  echo "Unfortunately, some sort of unforseen error has occurred, try posting a message 
  on the forum at http://sourceforge.net/projects/elk/forums/
  "
else
  echo "- Band plot is ready in $eps_file"
fi

echo ""

exit 0