domain analysis

[Lars Skjærven]

from md, pca, or nma

cij <- dccm(xyz)
net <- igraph.comms(cij)
ch <- vec2resno(vec=net$membership, resno=pdb$atom[,"resno"])
write.pdb(pdb, chain=LETTERS[ch], file="tmp.pdb")

Also check out Hinsen's "domain finder" and "deformational energy"

[Barry Grant]

igraph.comms() is now called cna() and is available on the feature-cna branch of this repo. Initial applications look promising but more extensive testing is required - including comparing to other methods...

[Lars Skjærven]

should be OK with the new geostas and cna functions.