CompSciWeek3
From Predictive Chemistry
Revision as of 09:19, 3 September 2014 by David M. Rogers (talk | contribs) (→Homework 2 - due Monday, Sept. 15)
Contents
Reading Assignment
- Algorithms, Chapters 1-2
- focus on tree data structures (formal complexity next week)
- ignore python 'Class' for now
Class 1: Intermediate shell utilities
- commands
- cat
- grep
- sort
- head / tail
- tr, sed
- find
- w, top, last
- shell variables
- control flow
- pipes, &&, ||
- for loops
Class 2: Python vs. shell
- Reading / Writing Files
- Advanced control structures (list comprehensions)
- Code profiling
- Hash tables
- Graphs
Homework 2 - due Monday, Sept. 15
- Coding problems:
- Write a loop to sum 100 random numbers (import random, random.random()) using each of the following control structures: for, while, list and `tuple` comprehension.
- Write a shell loop to save 100 numbers from $RANDOM to a file, writing one number per line.
- Write a shell loop to sum files with 1 number per line.
- Write python and shell programs to print the smallest 10 numbers from such a file.
- Write a text processing script using sed to get the numbers for the following quantities from File:Ex.dat
- Basin electric monopole moment: (1 number for ea. line)
- Basin electric dipole moment: and Basin electron contribution to molecular dipole moment: (3 numbers from ea. line tagged X=, etc)