Awesome

chemtool

Small tool for calculating the molar mass for a given chemical formula.

Since it is very tedious to calculate the molar mass by hand - looking it up individually in the periodic table - I set out to make a commandline tool to do it for me. THIS IS NOT GUARANTEED TO WORK. This is just a pet project I made for fun.

As it is now there is a working console version, which can be compiled on:

• Linux using gcc
• Windows using gcc from mingw
• OS X using clang

Of course no strict testing has been conducted - especially on Windows and OS X, since Linux is the primary target - however it did compile and run.

Manual

This will explain how the console version of the program is run, as well as how to use the flags. The program is invoked as following:

chemtool [FORMULA] [-s] [-q]

Arguments:

FORMULA

The chemical formula to parse. It can only contain letters, number and parentheses. All elements must begin with a capital letter (Na, He, U, etc.). The formula cannot begin with a number. Note that you can supply more than one element by seperating them with a space. If no elements are given the program will ask for one.

Some examples:

H2O
CH3CH2CH2CH2CH2CH3
CH3(CH2)4CH3       <-- same as above
NaCl H2O CH4       <-- more than one element

Flags:

-s

Sparse output. Only print the resulting molar mass for each element.

-q

Disable any promts. Only has any effect if the program has to ask for a formula. Use this to make piping more smooth, as the program will not wait after printing the output, and will not print a message asking for a formula.

How to build

To build the command line version, navigate to the parent directory and call

make chemtool

To build the gui version you will need the Qt libs and qt-moc. Furthermore, you might need to change some paths in the makefile for the Qt specific stuff, but after that you should be able to build it with

make gchemtool