tmkontra/stoichkit

a toolkit for stoichiometry

stoichkit's Issues

error: Found argument ... which wasn't expected, or isn't valid in this context

Hi!

It seems that every time I try to calculate anything using any of the sub-commands, for example:
.../stoichkit/target/release$ ./stoichkit balance H2O+O2 = H2O2
or
.../stoichkit/target/release$ ./stoichkit theoretical-yield "2H2O2" 4.0 = "2H2O" O2

I always get the same error:
error: Found argument '=' which wasn't expected, or isn't valid in this context

(or other argument, like 'O2' or '0.5')

However, the toolkit has compiled properly and --V or --help options are working.

Am I missing something?

Crate has been compiled on Ubuntu 22.04.3 with rustc 1.74.0 (79e9716c9 2023-11-13)

feature(parse): support hyrdate syntax

Currently a hydrate molecule would need to be expressed as:

MgCl2(H2O)6

Traditionally, hydrates are denoted with an alternate syntax, since the water is part of the crystal:

MgCl2 * 6 H2O

refactor(model): layered domain model

Purpose: clean up usage of "Substance", "Reagent/Reactant", etc

1. A substance is a parsed chemical formula (molecule, possibly a hydrate)
2. A reactant is a substance with molar coefficient, a member of a reaction
3. A reagent is a reactant with an amount (grams)

bug(solve): coefficients cannot be 0

For example

C2H4NO2 + H2O = CH3 + NO2 + H2O
returns
0 C2H4NO2 + 1 H2O = 0 CH3 + 0 NO2 + 1 H2O

A null matrix is always a solution, but is not a valid reaction. Some determination should be done to see if this is a bug/edge case in matrix decomposition or just a result of an impossible reaction.

If the reaction truly cannot be balanced, that error should be returned

refactor(parse): convert to state machine

Currently, the parser is adapted from solution 2 here. It uses a mutable iteration pointer and performs look-ahead based on the current character.

This is inflexible, and it would be nice to implement a strongly typed state machine that can handle spaces, hydrate syntax (#3,) etc