----- TODO LIST - Add random unfolded code into nast code base. - Add pdf version of manual for nast, add to MANIFEST.in - STARTED - Add support for various starting unfolded structures. - Add support for detection explosions and doing something about it. - For now - just detect and trap. STARTED - (C2A) Make a better .bpseq parser to deal with Sangita's issues - make sure that the updates for chunxia/intermediates are added - test intermedate code? DONE - uses cutoff of 500 residues to define 'large' - add large molecule fix STARTED - Pull out C2A from NAST. ---- Long helices problem: - issue is at the ends of helices - and in the middle of really long helices - the helices seems to be wound up… - Frankly the best solution I see to this is using my old random assembly algorithm… - Maybe I should be focusing more on speeding that algorithm up instead of unwinding the helices… - I could do some timing tests to show which is worse. Jim's molecule is a good example for this - It would be really cool to do this in a high-throughput way and see if the direction of the random adding affects the final product. Also use ease of adding full atomic detail as a metric of comparison. ---- Parse BPSEQ - Started modifying the script to deal with single-base-pair helices - Still need to make some changes in the code, but comments say what to do. --- Explosion support - I'm not sure if NAST saves states at the moment - I think this is what I should work on with Randy on Friday - 1. How do I detect an explosion? - fast *increase* in energy - 2. What do I do if I detect an explosion - step back to a previous state - if explodes soon after, step back even farther - eventually start over again.