1. The size and shape of the container:
I can add size as an input, but what do you mean by the shape of the container? Do you mean Square, Circle,... or just different width and height for rectangular shape?
2. The mass of the gas molecules, A B and C (and or the gravitational effect buoyancy)
This can be done easily.
3. The quantity of the individual gasses:
What is the range of for the number of particles? Remember collision need to be checked at least n*(n-1)/2 times.
4. The over all energy of all the particles, i.e. temperature
Do you mean the average energy for all the particles?
Please provide possible range for all the physics properties, it will save me a lot of time and the result will be better fit with what you really want.