Submultisets and Graphs

The previous post mentioned the restricted weak composition (RWC), but didn't expand on it at all! Basically, I found this excellent paper : "Generalized Algorithm for

Restricted Weak Composition Generation" by Daniel R. Page. It even gave some java code in an appendix - good stuff :)

Anyway, a RWC is a composition (which is a partition where order matters) that is weak - has zeros in it - and the parts are restricted. So [1, 0, 1, 1] is a weak composition of 3 into 4 parts and lets say we have restricted the parts to {0, 1, 2}. Here is an overview of the scheme:

where we take a degree sequence, convert to a multiset and use a RWC to get a particular sub-multiset. This allows us to take some count of some subset of elements from the multiset.

Doing this for all sub-multisets at each round should then allow us to list graphs - although not without redundant examples:

This shows all starting points for 3 -> [3, 2, 2, 1, 1] and the eventual graphs that are formed. Note that a) and e) are isomorphic. Still, this would surely remove a lot of redundant solutions.

Comments

chalky

I wanted to show something that hints at the things that the new architecture can afford us: This is using a Java2D graphics Paint object to make it look like chalk...kindof. It's a very simplistic way of doing it by making a small image with a random number of white, gray, lightgray, and black pixels. edit: it doesn't look so good at small scales some tweaking of stroke widths and so on is essential.

1,2-dichlorocyclopropane and a spiran

As I am reading a book called "Symmetry in Chemistry" (H. H. Jaffé and M. Orchin) I thought I would try out a couple of examples that they use. One is 1,2-dichlorocylopropane : which is, apparently, dissymmetric because it has a symmetry element (a C2 axis) but is optically active. Incidentally, wedges can look horrible in small structures - this is why: The box around the hydrogen is shaded in grey, to show the effect of overlap. A possible fix might be to shorten the wedge, but sadly this would require working out the bounds of the text when calculating the wedge, which has to be done at render time. Oh well. Another interesting example is this 'spiran', which I can't find on ChEBI or ChemSpider: Image again courtesy of JChempaint . I guess the problem marker (the red line) on the N suggests that it is not a real compound? In any case, some simple code to determine potential chiral centres (using signatures) finds 2 in the cyclopropane structure, and 4 in the ...

The Gale-Ryser Theorem

This is a small aside. While reading a paper by Grüner, Laue, and Meringer on generation by homomorphism they mentioned the Gale-Ryser (GR) theorem. As it turns out, this is a nice small theorem closely related to the better known Erdős-Gallai (EG). So, GR says that given two partitions of an integer ( p and q) there exists a (0, 1) matrix A iff p* dominates q such that the row sum vector r(A) = p and the column sum vector c(A) = q . As with most mathematics, that's quite terse and full of terminology like 'dominates' : but it's relatively simple. Here is an example: The partitions p and q are at the top left, they both sum to 10. Next, p is transposed to get p* = [5, 4, 1] and this is compared to q at the bottom left. Since the sum at each point in the sequence is greater (or equal) for p* than q , the former dominates. One possible matrix is at the top left with the row sum vector to the right, and th...

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