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Shell Scripting

This document provides an overview of Linux shell scripting. It introduces UNIX/Linux commands and shells, and discusses the basics of shell scripting including variables, operators, and logic structures. The objectives are to familiarize the reader with shells, shell scripting programming, and writing simple scripts for tasks like research computing. Key points covered include the history and architecture of UNIX/Linux, common shells like bash and csh, and how to write, make executable, and run basic shell scripts.

Uploaded by

Hilmy Sugoi
Copyright
© Attribution Non-Commercial (BY-NC)
Available Formats
Download as PDF, TXT or read online on Scribd
100% found this document useful (2 votes)
563 views

Shell Scripting

This document provides an overview of Linux shell scripting. It introduces UNIX/Linux commands and shells, and discusses the basics of shell scripting including variables, operators, and logic structures. The objectives are to familiarize the reader with shells, shell scripting programming, and writing simple scripts for tasks like research computing. Key points covered include the history and architecture of UNIX/Linux, common shells like bash and csh, and how to write, make executable, and run basic shell scripts.

Uploaded by

Hilmy Sugoi
Copyright
© Attribution Non-Commercial (BY-NC)
Available Formats
Download as PDF, TXT or read online on Scribd
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Linux Shell Scripting

Introduction

Agenda
UNIX/LINUX and Shell UNIX Commands and Utilities Basic Shell Scripting Structure

Shell

Programming

Variable Operators Logic Structures


Examples

of Application in Research Computing Hands-on Exercises

Why Shell Scripting ?


Shell

scripts can be used to prepare input files, job monitoring, and output processing. Useful to create own commands. Save lots of time on file processing. To automate some task of day to day life. System Administration part can be also automated.

Objectives
After

this lecture, you should be:

Familiar

with UNIX/LINUX, Borne Shell, shell variables/operators to write simple shell scripts to illustrate programming logic

Able

Able

to write scripts for research computing purposes

History of UNIX/Linux
Unix is a command line operating system developed around
1969 in the Bell Labs

Originally written using C Unix is designed so that users can extend the functionality

To build new tools easily and efficiently To customize the shell and user interface. To string together a series of Unix commands to create
new functionality. want.

To create custom commands that do exactly what we


Around 1990 Linus Torvalds of Helsinki University started off a
freely available academic version of Unix

Linux is the Antidote to a Microsoft dominated future

What is UNIX/Linux ?
Simply put Multi-Tasking O/S Multi-User O/S Available on a range of Computers

SunOS IRIX

Sun Microsystems Silicon Graphics

HP-UX
AIX Linux

Hewlett Packard
IBM .

UNIX/LINUX Architecture

What is a Shell?
The

Shell is simply another program on top of the kernel which provides a basic human-OS interface.
It is a command interpreter

In its simplest form, a series of commands in a file is a shell program that saves having to retype commands to perform common tasks.

Built on top of the kernel Enables users to run services provided by the UNIX OS

How

to know what shell you use


user

echo $SHELL

Shell

user

OS

user

UNIX Shells
sh

Bourne Shell (Original Shell) (Steven Bourne of AT&T) bash Bourne Again Shell (GNU Improved Bourne Shell) csh C-Shell (C-like Syntax)(Bill Joy of Univ. of California) ksh Korn-Shell (Bourne+some C-shell)(David Korn of AT&T) tcsh Turbo C-Shell (More User Friendly C-Shell).

To check shell: $ echo $SHELL (shell is a pre-defined variable) To switch shell: $ exec shellname (e.g., $ exec bash or simply type $ bash)

Which Shell to Use?


sh ( Bourne shell) was considered better for programming csh (C-Shell ) was considered better for interactive work. tcsh and korn were improvements on c-shell and bourne shell respectively. bash is largely compatible with sh and also has many of the nice features of the other shells On many systems such as our LINUX clusters sh is symbolically linked to bash, /bin/sh -> /bin/bash We recommend that you use sh/bash for writing new shell scripts but learn csh/tcsh to understand existing scripts. Many, if not all, scientific applications require csh/tcsh environment (GUI, Graphics Utility Interface) All Linux versions use the Bash shell (Bourne Again Shell) as the default shell Bash/Bourn/ksh/sh prompt: $ All UNIX system include C shell and its predecessor Bourne shell. Csh/tcsh prompt: %

What is Shell Script?


A

shell script is a script written for the shell key ingredients

Two

UNIX/LINUX commands Shell programming syntax

#!/bin/sh

`ls -l *.log| awk '{print $8}' |sed 's/.log//g' > file_list`

A Shell Script Example

cat file_list|while read each_file do babel -ig03 $each_file".log" -oxyz $each_file".xyz echo '# nosymmetry integral=Grid=UltraFine scf=tight rhf/6-311++g** pop=(nbo,chelpg)'>head echo ' ' >>head echo ''$each_file' opt pop nbo chelp aim charges ' >> head echo ' ' >>head echo '0 1 ' >>head `sed '1,2d' $each_file.xyz >junk` input=./$each_file".com" cat head > $input cat junk >> $input echo ' ' >> $input done /bin/rm ./junk ./head ./file_list

UNIX/LINUX Commands To understand the working of the File Management and Viewing
Filesystem Mangement Help,Job/Process Management Network Management System Management User Management Printing and Programming Document Preparation Miscellaneous
command and possible options use (man command) Using the GNU Info (info, info command) System

Listing a Description of a Program (whatis command) Many tools have a longstyle option, `help', that outputs usage information about the tool, including the options and arguments the tool takes. Ex: whoami --help

File and Directory Management


cd Change the current directory. With no arguments "cd" changes to the users home directory. (cd <directory path>) chmod Change the file permissions. Ex: chmod 751 myfile : change the file permissions to rwx for owner, rx for group and x for others (x=1,r=4,w=2) Ex: chmod go=+r myfile : Add read permission for the group and others (character meanings u-user, g-group, o-other, + add permission,-remove,r-read,w-write,x-exe) Ex: chmod +s myfile - Setuid bit on the file which allows the program to run with user or group privileges of the file. chown Change owner. Ex: chown <owner1> <filename> : Change ownership of a file to owner1.

chgrp Change group.


Ex: chgrp <group1> <filename> : Change group of a file to group1. cp Copy a file from one location to another. Ex: cp file1 file2 : Copy file1 to file2; Ex: cp R dir1 dir2 : Copy dir1 to dir2

File and Directory Management


ls List contents of a directory. Ex: ls, ls l , ls al, ls ld, ls R mkdir Make a directory. Ex: mkdir <directory name> : Makes a directory

Ex mkdir p /www/chache/var/log will create all the directories starting from www.
mv Move or rename a file or directory. Ex: mv <source> <destination> find Find files (find <start directory> -name <file name> -print) Ex: find /home name readme -print Search for readme starting at home and output full path, /home" = Search starting at the home directory and proceed through all its subdirectories; "-name readme" = Search for a file named readme "-print" = Output the full path to that file locate File locating program that uses the slocate database. Ex: locate u to create the database, locate <file/directory> to find file/directory

File and Directory Management


pwd Print or list the present working directory with full path. rm Delete files (Remove files). (rm rf <directory/file>) rmdir Remove a directory. The directory must be empty. (rmdir <directory>) touch Change file timestamps to the current time. Make the file if it doesn't exist. (touch <filename>) whereis Locate the binary and man page files for a command. (whereis <program/command>) which Show full path of commands where given commands reside. (which <command>)

File viewing and editing


emacs Full screen editor. pico Simple text editor. vi Editor with a command mode and text mode. Starts in command mode. gedit GUI Text Editor

tail Look at the last 10 lines of a file.


Ex: tail f <filename> ; Ex: tail -100 <filename>

head Look at the first 10 lines of a file. (head <filename>)

File and Directory Management


File compression, backing up and restoring compress Compress data. uncompress Expand data. cpio Can store files on tapes. to/from archives. gzip - zip a file to a gz file. gunzip - unzip a gz file. tar Archives files and directories. Can store files and directories on tapes. Ex: tar -zcvf <destination> <files/directories> - Archive copy groups of files. tar zxvf <compressed file> to uncompress zip Compresses a file to a .zip file. unzip Uncompresses a file with .zip extension. cat View a file

Ex: cat filename


cmp Compare two files. cut Remove sections from each line of files.

File and Directory Management


diff Show the differences between files. Ex: diff file1 file2 : Find differences between file1 & file2. echo Display a line of text. grep List all files with the specified expression. (grep pattern <filename/directorypath>) Ex: ls l |grep sidbi : List all lines with a sidbi in them. Ex: grep " R " : Search for R with a space on each side sleep Delay for a specified amount of time. sort Sort a file alphabetically. uniq Remove duplicate lines from a sorted file. wc Count lines, words, characters in a file. (wc c/w/l <filename>). sed stream editor, extremely powerful! awk an extremely versatile programming language for working on files

Useful Commands in Scripting


grep

searching Example: grep boo filename sed editing Example: sed 's/XYZ/xyz/g' filename awk
Pattern Text

Pattern

scanning and processing Example: awk {print $4, $7} filename

Shell Scripting
Start All

vi scriptfilename.sh with the line

#!/bin/sh

other lines starting with # are comments.


code readable by including comments

make

Tell

Unix that the script file is executable

$ chmod u+x scriptfilename.sh $ chmod +x scriptfilename.sh


Execute

the shell-script

$ ./scriptfilename.sh

My First Shell Script


$ vi myfirstscript.sh

#! /bin/sh # The first example of a shell script directory=`pwd` echo Hello World! echo The date today is `date` echo The current directory is $directory
$ chmod +x myfirstscript.sh $ ./myfirstscript.sh Hello World! The date today is Mon Mar 8 15:20:09 EST 2010 The current directory is /netscr/shubin/test

Shell Scripts
Text

files that contain sequences of UNIX commands , created by a text editor No compiler required to run a shell script, because the UNIX shell acts as an interpreter when reading script files After you create a shell script, you simply tell the OS that the file is a program that can be executed, by using the chmod command to change the files mode to be executable Shell programs run less quickly than compiled programs, because the shell must interpret each UNIX command inside the executable script file before it is executed

Commenting
Lines

starting with # are comments except the very first line where #! indicates the location of the shell that will be run to execute the script. On any line characters following an unquoted # are considered to be comments and ignored. Comments are used to;

Identify who wrote it and when Identify input variables Make code easy to read Explain complex code sections Version control tracking Record modifications

Quote Characters
There are three different quote characters with different behaviour. These are: : double quote, weak quote. If a string is enclosed in the references to variables (i.e $variable ) are replaced by their values. Also back-quote and escape \ characters are treated specially. : single quote, strong quote. Everything inside single quotes are taken literally, nothing is treated as special. ` : back quote. A string enclosed as such is treated as a command and the shell attempts to execute it. If the execution is successful the primary output from the command replaces the string. Example: echo Today is: `date`

Echo
Echo command is well appreciated when trying to debug scripts. Syntax : echo {options} string Options: -e : expand \ (back-slash ) special characters -n : do not output a new-line at the end.

String can be a weakly quoted or a strongly quoted string. In the weakly quoted strings the references to variables are replaced by the value of those variables before the output. As well as the variables some special backslash_escaped symbols are expanded during the output. If such expansions are required the e option must be used.

As

shown on the hello script input from the standard input location is done via the read command. Example
echo "Please enter three filenames: read filea fileb filec echo These files are used:$filea $fileb
Each

User Input During Shell Script Execution

$filec

read statement reads an entire line. In the above example if there are less than 3 items in the response the trailing variables will be set to blank . Three items are separated by one space.

Hello script exercise The following script asks the user to enter his continued
name and displays a personalised hello. #!/bin/sh echo Who am I talking to? read user_name echo Hello $user_name

Try

replacing with in the last line to see what happens.

Debugging your shell scripts


Generous Run

use of the echo command will help.

script with the x parameter. E.g. sh x ./myscript or set o xtrace before running the script.

These

options can be added to the first line of the script where the shell is defined. e.g. #!/bin/sh -xv

Shell Programming

Programming features of the UNIX/LINUX shell:

Shell variables: Your scripts often need to keep values in memory for later use. Shell variables are symbolic names that can access values stored in memory Operators: Shell scripts support many operators, including those for performing mathematical operations Logic structures: Shell scripts support sequential logic (for performing a series of commands), decision logic (for branching from one point in a script to another), looping logic (for repeating a command several times), and case logic (for choosing an action from several possible alternatives)

Variables

Variables are symbolic names that represent values stored in memory Three different types of variables

Global Variables: Environment and configuration variables, capitalized, such as HOME, PATH, SHELL, USERNAME, and PWD. When you login, there will be a large number of global System variables that are already defined. These can be freely referenced and used in your shell scripts.

Local Variables Within a shell script, you can create as many new variables as needed. Any variable created in this manner remains in existence only within that shell.

Special Variables Reversed for OS, shell programming, etc. such as positional parameters $0, $1

A few global (environment) variables


SHELL DISPLAY
HOME PATH MANPATH PS1 & PS2 USER TERM PWD

Current shell Used by X-Windows system to identify the display


Fully qualified name of your login directory Search path for commands Search path for <man> pages Primary and Secondary prompt strings Your login name terminal type Current working directory

Referencing Variables
Variable contents are accessed using $:
e.g. $ echo $HOME

$ echo $SHELL
To see a list of your environment variables: $ printenv or: $ printenv | more

Defining Local Variables

As in any other programming language, variables can be defined and used in shell scripts. Unlike other programming languages, variables in Shell Scripts are not typed. Examples : a=1234 # a is NOT an integer, a string instead b=$a+1 # will not perform arithmetic but be the string 1234+1 b=`expr $a + 1 ` will perform arithmetic so b is 1235 now. Note : +,-,/,*,**, % operators are available. b=abcde # b is string b=abcde # same as above but much safer. b=abc def # will not work unless quoted b=abc def # i.e. this will work. IMPORTANT NOTE: DO NOT LEAVE SPACES AROUND THE =

Referencing variables --curly bracket


Having defined a variable, its contents can be referenced by the $ symbol. E.g. ${variable} or simply $variable. When ambiguity exists $variable will not work. Use ${ } the rigorous form to be on the safe side. Example: a=abc b=${a}def # this would not have worked without the{ } as #it would try to access a variable named adef

Variable List/Arrary

To create lists (array) round bracket $ set Y = (UNL 123 CS251) To set a list element square bracket $ set Y[2] = HUSKER To view a list element: $ echo $Y[2] Example: #!/bin/sh a=(1 2 3) echo ${a[*]} echo ${a[0]} Results: 1 2 3 1

Positional Parameters

When a shell script is invoked with a set of command line parameters each of these parameters are copied into special variables that can be accessed. $0 This variable that contains the name of the script $1, $2, .. $n 1st, 2nd 3rd command line parameter $# Number of command line parameters $$ process ID of the shell $@ same as $* but as a list one at a time (see for loops later ) $? Return code exit code of the last command Shift command: This shell command shifts the positional parameters by one towards the beginning and drops $1 from the list. After a shift $2 becomes $1 , and so on It is a useful command for processing the input parameters one at a time.

Example: Invoke : ./myscript one two buckle my shoe During the execution of myscript variables $1 $2 $3 $4 and $5 will contain the values one, two, buckle, my, shoe respectively.

Variables

vi myinputs.sh #! /bin/sh echo Total number of inputs: $# echo First input: $1 echo Second input: $2 chmod u+x myinputs.sh

myinputs.sh HUSKER UNL CSE Total number of inputs: 3 First input: HUSKER Second input: UNL

Shell Programming
programming

features of the

UNIX shell:
Shell

variables structures

Operators

Logic

Shell Operators
The

Bash/Bourne/ksh shell operators are divided into three groups: defining and evaluating operators, arithmetic operators, and redirecting and piping operators

Defining and Evaluating

A shell variable take on the generalized form variable=value (except in the C shell). $ set x=37; echo $x
37

$ unset x; echo $x
x: Undefined variable.

You can set a pathname or a command to a variable or substitute to set the variable. $ set mydir=`pwd`; echo $mydir

Linux Commands

Pipes & Redirecting


Piping: An important early development in Unix , a way to pass the output of one tool to the input of another. $ who | wc l By combining these two tools, giving the wc command the output of who, you can build a new command to list the number of users currently on the system Redirecting via angle brackets: Redirecting input and output follows a similar principle to that of piping except that redirects work with files, not commands. tr '[a-z]' '[A-Z]' < $in_file > $out_file The command must come first, the in_file is directed in by the less_than sign (<) and the out_file is pointed at by the greater_than sign (>).

Arithmetic Operators
expr

supports the following operators:

arithmetic operators: +,-,*,/,% comparison operators: <, <=, ==, !=, >=, > boolean/logical operators: &, | parentheses: (, ) precedence is the same as C, Java

Arithmetic Operators
vi

math.sh

#!/bin/sh count=5
count=`expr $count + 1 ` echo $count chmod u+x math.sh math.sh
6

Arithmetic Operators
vi

real.sh
#!/bin/sh a=5.48 b=10.32

c=`echo scale=2; $a + $b |bc` echo $c chmod u+x real.sh ./real.sh


15.80

Arithmetic operations in shell scripts


var++ ,var-- , ++var , -var + ,*,/,% ** post/pre increment/decrement add subtract multiply/divide, remainder power of

!,~
&,| && ||

logical/bitwise negation
bitwise AND, OR logical AND, OR

Shell Programming
programming

features of the

UNIX shell:
Shell

variables structures

Operators

Logic

Shell Logic Structures


The four basic logic structures needed for program development are:

Sequential logic: to execute commands in the order in which they appear in the program Decision logic: to execute commands only if a certain condition is satisfied Looping logic: to repeat a series of commands for a given number of times

Case logic: to replace if then/else if/else statements


when making numerous comparisons

Conditional Statements (if ) the if construct is; The constructs most general form of
if command executes successfully then execute command elif this command executes successfully then execute this command and execute this command else execute default command fi

However- elif and/or else clause can be omitted.

Examples
SIMPLE EXAMPLE: if date | grep Fri then echo Its Friday! fi FULL EXAMPLE: if [ $1 == Monday ] then echo The typed argument is Monday. elif [ $1 == Tuesday ] then echo Typed argument is Tuesday else echo Typed argument is neither Monday nor Tuesday fi

# Note: = or == will both work in the test but == is better for readability.

Tests

string1 = string2 String1 == string2 string1 !=string2 string -n string -z string


int1 eq int2 int1 ne int2

True if strings are identical ditto. True if strings are not identical Return 0 exit status (=true) if string is not null Return 0 exit status (=true) if string is not null Return 0 exit status (=true) if string is null
Test identity Test inequality

int1 lt int2
int1 gt int2 int1 le int2 int1 ge int2

Less than
Greater than Less than or equal Greater than or equal

Combining tests with logical operators || (or) and && (and)


Syntax: if cond1 && cond2 || cond3 An alternative form is to use a compound statement using the a and o keywords, i.e. if cond1 a cond22 o cond3 Where cond1,2,3 .. Are either commands returning a a value or test conditions of the form [ ] or test Examples: if date | grep Fri && `date +%H` -gt 17 then echo Its Friday, its home time!!! fi if [ $a lt 0 o $a gt 100 ] and [ then echo limits exceeded fi # note the spaces around ]

File enquiry operations


-d file -f file -s file -r file -w file -x file -o file -e file -z file Test if file is a directory Test if file is not a directory Test if the file has non zero length Test if the file is readable Test if the file is writable Test if the file is executable Test if the file is owned by the user Test if the file exists Test if the file has zero length

All these conditions return true if satisfied and false otherwise.

Decision Logic
A

simple example

#!/bin/sh
if [ $# -ne 2 ] then echo $0 needs two parameters! echo You are inputting $# parameters. else par1=$1 par2=$2 fi echo $par1 echo $par2

Decision Logic
Another example:
#! /bin/sh # number is positive, zero or negative echo e "enter a number:\c" read number if [ $number -lt 0 ] then echo "negative" elif [ $number -eq 0 ] then echo zero else echo positive fi

Loops
Loop is a block of code that is repeated a number of times. The repeating is performed either a predetermined number of times determined by a list of items in the loop count ( for loops ) or until a particular condition is satisfied ( while and until loops) To provide flexibility to the loop constructs there are also two statements namely break and continue are provided.

for loops
Syntax: for arg in list do command(s) ... done Where the value of the variable arg is set to the values provided in the list one at a time and the block of statements executed. This is repeated until the list is exhausted. Example: for i in 3 2 5 7 do echo " $i times 5 is $(( $i * 5 )) " done

The while Loop


A

different pattern for looping is created using the while statement while statement best illustrates how to set up a loop to test repeatedly for a matching condition

The

The

while loop tests an expression in a manner similar to the if statement


long as the statement inside the brackets is true, the statements inside the do and done statements repeat

As

while loops
Syntax: while this_command_execute_successfully do this command and this command done EXAMPLE: while test "$i" -gt 0 do i=`expr $i - 1` done

# can also be while [ $i > 0 ]

Looping Logic

Example: #!/bin/sh for person in Bob Susan Joe Gerry do echo Hello $person done

Adding integers from 1 to 10 #!/bin/sh i=1 sum=0 while [ $i -le 10 ] do echo Adding $i into the sum. sum=`expr $sum + $i ` i=`expr $i + 1 ` done echo The sum is $sum.

Output: Hello Hello Hello Hello

Bob Susan Joe Gerry

until loops
The syntax and usage is almost identical to the while-loops. Except that the block is executed until the test condition is satisfied, which is the opposite of the effect of test condition in while loops. Note: You can think of until as equivalent to not_while Syntax: until test do commands . done

Switch/Case Logic
The

switch logic structure simplifies the selection of a match when you have a list of choices allows your program to perform one of many actions, depending upon the value of a variable

It

Case statements
The case structure compares a string usually contained in a variable to one or more patterns and executes a block of code associated with the matching pattern. Matching-tests start with the first pattern and the subsequent patterns are tested only if no match is not found so far. case argument in pattern 1) execute this command and this and this;; pattern 2) execute this command and this and this;; esac

Functions

Functions are a way of grouping together commands so that they can later be executed via a single reference to their name. If the same set of instructions have to be repeated in more than one part of the code, this will save a lot of coding and also reduce possibility of typing errors. SYNTAX: functionname() { block of commands }

#!/bin/sh
sum() { x=`expr $1 + $2` echo $x } sum 5 3 echo "The sum of 4 and 7 is `sum 4 7`"

Take-Home Message
Shell script is a high-level language that must be converted into a low-level (machine) language by UNIX Shell before the computer can execute it UNIX shell scripts, created with the vi or other text editor, contain two key ingredients: a selection of UNIX commands glued together by Shell programming syntax UNIX/Linux shells are derived from the UNIX Bourne, Korn, and C/TCSH shells UNIX keeps three types of variables: Configuration; environmental; local The shell supports numerous operators, including many for performing arithmetic operations The logic structures supported by the shell are sequential, decision, looping, and case

To Script or Not to Script


Pros
File

processing Glue together compelling, customized testing utilities Create powerful, tailor-made manufacturing tools Cross-platform support Custom testing and debugging
Cons

Performance

slowdown Accurate scientific computing

Shell Scripting Examples


Input

file preparation Job submission Job monitoring Results processing

#!/bin/sh

`ls -l *.log| awk '{print $8}' |sed 's/.log//g' > file_list`

cat file_list|while read each_file do babel -ig03 $each_file".log" -oxyz $each_file".xyz

Input file preparation

echo '# nosymmetry integral=Grid=UltraFine scf=tight rhf/6-311++g** pop=(nbo,chelpg)'>head echo ' ' >>head echo ''$each_file' opt pop nbo chelp aim charges ' >> head echo ' ' >>head echo '0 1 ' >>head `sed '1,2d' $each_file.xyz >junk` input=./$each_file".com" cat head > $input cat junk >> $input echo ' ' >> $input done /bin/rm ./junk ./head ./file_list

LSF Job Submission


$ vi submission.sh #!/bin/sh -f #BSUB #BSUB #BSUB #BSUB #BSUB #BSUB -q week -n 4 -o output -J job_type -R RH5 span[ptile=4] -a mpichp4

mpirun.lsf ./executable.exe exit $chmod +x submission.sh $bsub < submission.sh

Results Processing

#!/bin/sh `ls -l *.out| awk '{print $8}'|sed 's/.out//g' > file_list` cat file_list|while read each_file do file1=./$each_file".out" Ts=`grep 'Kinetic energy =' $file1 |tail -n 1|awk '{print $4}' ` Tw=`grep 'Total Steric Energy:' $file1 |tail -n 1|awk '{print $4}' ` TsVne=`grep 'One electron energy =' $file1 |tail -n 1|awk '{print $5}' ` Vnn=`grep 'Nuclear repulsion energy' $file1 |tail -n 1|awk '{print $5}' ` J=`grep 'Coulomb energy =' $file1 |tail -n 1|awk '{print $4}' ` Ex=`grep 'Exchange energy =' $file1 |tail -n 1|awk '{print $4}' ` Ec=`grep 'Correlation energy =' $file1 |tail -n 1|awk '{print $4}' ` Etot=`grep 'Total DFT energy =' $file1 |tail -n 1|awk '{print $5}' ` HOMO=`grep 'Vector' $file1 | grep 'Occ=2.00'|tail -n 1|cut -c35-47|sed 's/D/E/g' ` orb=`grep 'Vector' $file1 | grep 'Occ=2.00'|tail -n 1|awk '{print $2}' ` orb=`expr $orb + 1 ` LUMO=`grep 'Vector' $file1 |grep 'Occ=0.00'|grep ' '$orb' ' |tail -n 1|cut -c3547|sed 's/D/E/g' echo $each_file $Etot $Ts $Tw $TsVne $J $Vnn $Ex $Ec $HOMO $LUMO $steric >>out done /bin/rm file_list

Reference Books

Class Shell Scripting http://oreilly.com/catalog/9780596005955/ LINUX Shell Scripting With Bash http://ebooks.ebookmall.com/title/linux-shell-scripting-with-bashburtch-ebooks.htm Shell Script in C Shell http://www.grymoire.com/Unix/CshTop10.txt Linux Shell Scripting Tutorial http://www.freeos.com/guides/lsst/ Bash Shell Programming in Linux http://www.arachnoid.com/linux/shell_programming.html Advanced Bash-Scripting Guide http://tldp.org/LDP/abs/html/ Unix Shell Programming http://ebooks.ebookmall.com/title/unix-shell-programming-kochanwood-ebooks.htm

Hands-on Exercises
1. 2. 3. 4. 5. 6. 7. 8. 9.

10. 11.
12.

The simplest Hello World shell script Echo command Summation of two integers If block Summation of two real numbers bc (basic calculator) command Script to find out the biggest number in 3 numbers If elif block Operation (summation, subtraction, multiplication and division) of two numbers Switch Script to reverse a given number While block A more complicated greeting shell script Sort the given five numbers in ascending order (using array) Do loop and array Calculating average of given numbers on command line arguments Do loop Calculating factorial of a given number While block An application in research computing Combining all above Optional: Write own shell scripts for your own purposes if time permits

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