Hi, this is also a kind of question: Does the rebuild function use the Ramachandran plot?
If not, maybe we could use it for guessing the secondary structure.
Just an idea, as there already are some scripts which form loops or sheets when they find certain amino-acids.
regards,
Alex
P.S.:
I still want to have a function to fetch and change dihedral angles of segments directly (some kind of alignment).
180° for each angle and position would create a straight backbone as it is in denovo puzzles.
Using those angles in Lua's fields(arrays) by them per each segment would offer indefinte saveslots!
I think it's clear that it does use data similar to the Ramachandran plot, but it could be more detailed….phi/psi for every possible pair of amino acids. It has to be stored in the resources directory somewhere.
It seems to me that the rebuild algorithm goes through the selected region in some order (bisection, random, or sequential. I suspect bisection since it always bends first in the middle). It picks a random phi/psi from the 2-D table for that AA pair and secondary structure. It does this repeatedly to AA pairs until it satisfies the boundary conditions or gives up. Before it gives up, it solves for some phi/psi angles in the change using inverse kinematics http://cnx.org/content/m11613/latest
Before accepting the solution, or perhaps as part of the inverse kinematics, in includes a penalty for any bands (and perhaps clashing, I'm not convinced rebuild uses clashing importance).
