exe_hullq

#!/bin/bash

#####  THIS CODE WAS WRITTEN BY BYU-MSG  #####

### Date : 21 May 2015
### Authors and Contribution 
### Chandramouli Nyshadham : Simplex transformation, REST API, GNUPLOT, and the shell.   
### Jake Hansen : Data Parsing, Distance to convex hull, C++ code.  
### Supervisor : Dr. Gus Hart



FILE=test_inp

while read line;do


i=$line


mkdir $i    # Creating a directory with the alloy name.

# Copying executables needed. Check readme for knowing the purpose of each executable.

cp hullq1.8 $i/
cp qhull $i/
cp getDataFromAFLOWLIB $i/
cp gnuplot-plot-code $i/plot
cd $i/

echo $i >> getDataFromAflowlib.txt       # This is input file for getDataFromAFLOWLIB executable.

./getDataFromAFLOWLIB  


./hullq1.8 -in $i.in -o -mat -gnu -v  >> terminalOut     # Executing hullq code. The arguments are discussed in hullq source code.

# Modifying the mathematica output of qhull to generate input for gnuplot.

sed -e $'s/Polygon/\\\n/g' -e  's/}/ /g' -e 's/{/ /g' -e 's/,/ /g' -e 's/]/ /g' -e 's/\[/ /g' M_$i.out >> polyinGNU  

# This is internal field seperator to read the species file
IFS=" "

var=0

for j in $(cat species_tmp1)
do

((var++))
if [ $var -eq 1 ]; then
sed -i '' 's/ELE1/'$j'/g' plot
fi

if [ $var -eq 2 ]; then
sed -i '' 's/ELE2/'$j'/g' plot
fi

if [ $var -eq 3 ]; then
sed -i '' 's/ELE3/'$j'/g' plot
fi

done

# These are the three points of triangle in ternary phase diagram plot.
rm triPoints

echo 0.000000000000000 0.000000000000000 0   >> triPoints
echo 50.000000000000000 86.602540378443862 0  >> triPoints
echo 100.000000000000000 0.000000000000000 0  >> triPoints
echo 0.000000000000000 0.000000000000000 0   >> triPoints

# Modifying names for convenience.

sed -i '' 's/gnuOut/'gnu_$i.out'/g' plot
sed -i '' 's/phase_diag.eps/'phaseDiag_$i.eps'/g' plot

# gnuplotting

gnuplot plot

# deleting the executtaables. Clean up. Save space.

rm hullq1.8 qhull 
rm getDataFromAFLOWLIB  
rm VD_$i.out

echo  Convexhull for system $i is plotted successfully.  
cd ..

done < $FILE