CompSciWeek3

From Predictive Chemistry
Revision as of 10:19, 3 September 2014 by David M. Rogers (talk | contribs) (Homework 2 - due Monday, Sept. 15)

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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
      1. Basin electric monopole moment: (1 number for ea. line)
      2. Basin electric dipole moment: and Basin electron contribution to molecular dipole moment: (3 numbers from ea. line tagged X=, etc)