Exercises

Informatics I: Introduction to Computing for Chemists

Prof. Philippe H. Hünenberger / HS23

 

Fall semester 2023 (HS23)

18 September – 22 December 2023

Goal

Make students familiar with the UNIX operating system, C++ programming techniques, simple algorithms and computational applications in chemistry

Means

Practical exercises which

  • Correlate with the content of the Informatics I lecture
  • Concern a variety of interesting problems related to chemistry (from exercise 2 onward)
  • Normally cover two weeks  (exceptions: three weeks for exercises 3 and 4,  one week for exercise 7, and there is at present no exercise 6)
  • Include a sandbox (tutorial), introducing new computational elements (operating system, programming language, algorithmics)
  • Then include a mini-project (practical exercise), involving successive tasks (A, B, C) with increasing level of difficulty

Organisation

  • Ten groups (A1, A2, B1, ... , E2) of maximally 20 students (ideally), each group being associated with one assistant (see Table "Assistant Schedule" below) and having its two-hours exercise session at a different time of the week (A-E) in one of our two computer rooms (1 or 2), namely HCP G24 or HIT F21 (see Table "Exercise groups" below)
  • Six exercises (1-5 + 7; there is at present no exercise 6), carried out over two weeks (exceptions: three weeks for exercises 3 and 4, one week for exercise 7; see Table "Exercise schedule" below); note that there are no exercises in the first semester week, and that series 7 involves only one week
  • The exercises involve three successive tasks (A, B, C) with increasing level of difficulty; students may choose to return solutions for A only, or for both A+B, or for the entire set A+B+C, depending on their computational skills and level of motivation
  • Short student reports including programs and outputs are to be e-mailed to the responsible assistant before fixed dates (see Table "Exercise schedule" below).
  • The exercise sessions take place in rooms HCP G24 and HIT F21, which are both equipped with 20 workstations (PC) running LINUX (Fedora); during the exercise hours this room is reserved exclusively for Informatics I students

Exercise groups

group week day time room first exe students
A1 Tuesday 11.45-13.30 HCP G24 26.09.2023 A1.pdf
A2 Tuesday 11.45-13.30 HIT F21 26.09.2023 A2.pdf
B1 Tuesday 13.45-15.30 HCP G24 26.09.2023 B1.pdf
B2 Tuesday 13.45-15.30 HIT F21 26.09.2023 B2.pdf
C1 Thursday 09.45-11.30 HCP G24 28.09.2023 C1.pdf
C2 Thursday 09.45-11.30 HIT F21 28.09.2023 C2.pdf
D1 Thursday 13.45-15.30 HCP G24 28.09.2023 D1.pdf
D2 Thursday 13.45-15.30 HIT F21 28.09.2023 D2.pdf
E1 Friday 09.45-11.30 HCP G24 29.09.2023 E1.pdf
E2 Friday 09.45-11.30 HIT F21 29.09.2023 E2.pdf
N1 Friday 13.45-15.30 HCP G24 29.09.2023 N1.pdf

Group, week day of exercise session, time of the session, room, date of the first exercise in the semester, pdf with the list of students in the group; note that these lists are only available after the first lecture and may need to be slightly updated over the course of the first semester weeks. Please contact Prof Hünenberger directly (at the lecture or per e-mail) if you do not find your name in any list

Exercise schedule

exercise weeks start end theme report deadline
1 39-40 25.09.2023 08.10.2023 Working with UNIX 09.10.2023
2 41-42 09.10.2023 22.10.2023 C++ / Getting Started 23.10.2023
3 43-45 23.10.2023 12.11.2023 C++ / Expressions and Functions 13.11.2023
4 46-48 13.11.2023 03.12.2023 C++ / Arrays, Strings and Files 04.12.2023
5 49-50 04.12.2023 17.12.2023 Numerical integration 18.12.2023
6 - - - (none) -
7 51 18.12.2023 24.12.2023 Molecular modelling 08.01.2024

Exercise number, calendar weeks, starting day, ending day, theme, deadline for handing in your short report

Assistant Schedule

first name last name room tel grp speaks spec
Paul Türtscher HCI G236 32283 A1 d+e -
Jindrich Dusek HCI D267.1 - A2 e(+d) -
Marc Lehner HCI G243.1 32259 B1 d+e -
Gabriel Laude HCI D267.1 30957 B2 e -
Patricia Brandl HCI G243.2 38151 C1 d+e -
Carl Schiebroek HCI G235 30139 C2 e -
Miguel Steiner HCI G236 38056 D1 d+e -
Kourosh Shariat - - D2 e -
Moritz Bensberg HCI G236 38056 E1 d+e -
Ummünur Armagan - - E2 d+e -
Meghna Manae HCI D267.1 30956 N1 e -

Assistant first name, last name, office, phone number, exercise group, language spoken (d=deutsch, e=english), special tasks

Exercise scripts

  • The scripts of the exercises will be available on the web page (pdf's in the documents page) at least one week prior to the start of the exercise (normally, they will already be there at the semester start)

Important notes for the students

  • Group tourism is not allowed over the semester (i.e. do not go to the exercise session corresponding to another group than yours)
  • A maximum of two students may work together on an exercise (this is allowed, but not recommended), but each must hand in a report personally clearly stating with whom the exercise has been carried out
  • Exercise reports handed in after the indicated deadlines will not be considered (i.e. will be neither corrected nor marked)
  • There is no admission condition (Testat) for the exam. However, the results of your five best exercises are taken into account when evaluating the results of the exam (obligatorisches Leistungselement). More precisely, the average of your best five exercise grades will determine 12% of your final exam mark (0.72 points). In case of repetition of the exam, the exercise marks from a previous semester can be taken over. To maximize this contribution, respect the following rules:
    • Return at east five (preferably all six!) exercise reports
    • In case of justified absence (e.g. serious illness, military duties) over the semester, provide Prof. Hünenberger with a copy of an official (e.g. military or medical) document; the minimum number of exercises will be reduced accordingly
    • Do not copy exercise solutions from a colleague (as this is entirely useless in terms of learning effect)
  • A current list of grades will be posted and updated regularly on this site (see exercise marks page); this list may also contain important messages from the lecturer or the assistants to the students (see legend/footnotes therein)
  • To make the most out of these exercises, here are five extremely valuable advices:
    • Read the exercise scripts once before the exercise session (even if superficially); this is particularly important for exercises 1-4 (for these, if you do not do a first reading before the session, you will waste your time reading text rather than experimenting with the computer!)
    • Come to the exercise sessions in time and be ready to start at the session start; this will ensure that the sessions are really two hours, and will facilitate the job of your assistant
    • If you miss an exercise, you have to catch up rapidly (by still doing the exercise on your own); this is again particularly important for exercises 1-4 (these are sequential tutorials, and if you lack the material of one of them, you will have a hard time doing anything meaningful in the next ones)
    • It is more important to work on your own with the goal of learning/understanding, than just making sure at any cost (including copying) that you have good exercise marks; as written above, the exercise marks will contribute 12% of the exam mark, but the remaining 88% will solely depend on what you learned/understood!
    • The exercise scripts are supposed to be read/processed like "IKEA manuals", not like "20 Minutes"!  If you go for superficial/diagonal/last-minute reading, you may well save a bit of time on the reading, but you will lose all of it (and actually ten times more!) on solving the tasks, debugging your programs, and pulling your hair out with frustration. In short: self-disciplin in the reading/processing of the scripts is the path to self-enjoyment in the programming!

JavaScript has been disabled in your browser