Applications

A li ti off Computers
C tr
i Chemistry
in Ch i t

UG Semester 5

Discipline Specific Elective – A- 2

Lecture 1
Syllabus
(Credits:Theory-04, Practicals-02) Theory: 60 Lectures

 Computer
p Programming
g g Basics (FORTRAN):
( ) [[Lectures: 20]]

Elements of ForTran Language; ForTran Keywords and commands; Logical and Relational
Operators; Iteration; Array variables; Matrix addition and multiplication; Function and
Subroutine.

 Introduction to Spreadsheet Software(MS Excel): [Lectures: 25]

Creating a Spreadsheet; Entering and formatting information; Basic functions and

f
formulae;
l C ti
Creating charts,
h t tables
t bl andd graphs;
h Incorporating
I ti t bl andd graphs
tables h into
i t wordd
processing documents; Simple calculations.
Solution of simultaneous equations (eg: in chemical Equilibrium problems) using Excel
SOLVER Functions.
Functions Use of Excel Goal Seek function.
function
Numerical Modelling: Simulation of pH metric titration curves, Excel functions LINEST
and Least Squares. Numerical Curve Fitting, Regression, Numerical Differentiation and
Integration

 Statistical Analysis: [Lectures: 15]

Gaussian Distribution and Errors in Measurement and their effect on data sets; Descriptive
Statistics using Excel; Statistical Significance Testing; the T test and the F test.
 Components
p off a computer
p
(i) RAM
Memory (ii) ROM
unit
i (iii) EPROM

IInputt Control Output

O t t
device unit device
((i)) Monitor
(i) Keyboard
(ii) Printer
(ii) Mouse Central (iii) Speaker
(iii) Touchpad P
Processing
i
Unit (CPU)
Arithmetic
unit
 Where do we ((the user)) stand?

I Operating
Hardware n Systems

B (i) Unix
Hardware Abstract
Layer (HAL)* u (ii) DOS
i (iii) Windows, etc.
System Software l
t
Application Application
Downloaded
Software oriented

User The
instructor!

*Handshaking between hardware and system software

  Why we (A Chemist!) need to learn Computer Language?

Model Numerical
N i l
Mathematical Analysis Programable
Physical
Problem Problem
Problem
(complex) (simplified)
Flowchart/
Algorithm

High Level
Language

Compiler
Result/ Program
Analysis COMPUTER
 What is a Problem?
Lexical meaning:
o A matter difficult of settlement or solution(Chambers)
o A question or puzzle propounded for solutions (Chambers)
o Doubtful or difficult question (Oxford)
o Proposition in which something has to be done (Oxford)
( )
o A quest
question
o raised
a sed for
fo inquiry,
qu y, consideration,
co s de at o , or
o solution
so ut o
(Webster’s)
o An
A iintricate
t i t unsettled ti (Webster’s)
ttl d question (W b t ’ )
A question that we would like to be answered or solved
solved.
  Terminologies

1)) Fl h t
Flowchart:
A flowchart is a
diagramatic representation
of a workflow or process
process.

The flowchart shows the steps as boxes of various kinds, and

their order by connecting each other with unidirectional
or multidirectional arrows.
arrows
Symbols used in Flowchart and their meanings

Start or End of Comments can be

process written in the box

Input or Output Beginning of

of information p
Repetition p
process

Value assignment Reference to

and Computation Sub-process
Sub process

Flow-line, indicating
Point where
the order of process
S l i
Selection
is made
Inconvenient use of
continuous
i fl
flow-line
li
Point of
Multi-way
Selection JJoining
inin off
flow-lines
  Term…..
2) Algorithm:
An algorithm
A l i h isi a sequence off steps that
h will
ill
solve part or all of a problem.
The steps that comprise an algorithm must be organized in a logical and
clear manner
manner.
Basic methods of Control

Sequential Selection Repetition

Steps executed One of a number of One or more
in sequence and alternative actions is steps are
only
nl once.
n selected
l t d and
nd executed.
t d p rf r d rrepeatedly.
performed p t dl
 Term…..
3)) Programming Language:
Programs to implement algorithms must be
written in a language, called programming language,
that the computer can understand.
understand
Programming Language

Low‐level High‐level
Machine language
Command based
Exp. C
Basic Object‐oriented
Exp ForTran
Exp. Exp. Java
C++ Python
 Term…..
4)) Compiler:
l
A compiler is a program that reads source code
and converts it to a form usable by the computer.

Source code in
Compiler Code in
high-level Machine
language Language

S
Steps off Compilation:
C l
a) Check: source code for syntax errors

b) Translator: source code to assembly language

c) Assembler: translates assembly language to machine language

d) Linker: gathers machine-language modules and libraries
 Term…..
5) Pseudocode:
Pseudocode is a mixture of natural language and
symbols, terms, and other features commonly used in
high-level languages.

Ch t i ti off pseudocode
Characteristics d d:
a) Use of computer symbols for arithmetic operations

b) Use of symbolic names, called variables, for representation of

quantities being processed by algorithm

c) Use of certain key words that are common in high-level languages

d) Use of indentation to indicate certain key blocks of instruction

instruction.
 “Computer Storage”
Memory unit:
A storage area of any kind of hardware that stores data
and
d iinstructions
i ffor computer.
Memoryy

Pi
Primary S d
Secondary
(Accessed directly by CPU) (Back-ups for long-time storage)
[[Internal Memory]y] [[External Memory] y]

RAM ROM EPROM Magnetic Optic Flash

(Random (Read (Erasable (Ex. Hard (Laser and (Ex. USB Flash
Access Only Programmable disk
disk, light d i Memory
drive, M
Memory) Memory) ROM) Floppy disk) Ex. CD, Card, SD card)
DVD
 Relative comparison
Vl l
Volatile
RAM Temporary Store
Electrical transistor
Can be extended
by user
Erased

Non‐volatile
Non volatile
Permanent Store
ROM Chip (cells)
Can’t be extended
by user
Not erased
Puzzle of the month!

Dec. 25 = Oct. 31

T be
To b continued…..
ti d