I'm trying to run pmut_scan_parallel application with "-score:weights design_hpatch.wts" scoring function, as suggested in manual. However, it always exits from: src/core/scoring/sasa.cc line 215 and an error reported:
"Problem in calculating overlap between atoms. Termination calculation.
radius_a: 3.16, radius_b: 3.16, distance_ijxyz: 14.199, cosine theta: 2.245"
Does it mean that atom a and b are too far from each other so that there is no overlap between them? Why it happens in hpatch scoring, and any suggestion to avoid it?
It looks like your interpretation is correct. I've sent out a query for more details. It would help if you could provide an input file that causes the error.
I have located someone who knows an answer, but it will require patching your code. He said he'll reply here when he is able.
Thanks a lot Lewis! This error occurs for a variety of pdb files I tried. So I do not think it is likely the problem of input files. Anyway, thank you for forwarding this problem to the right person.
This got fixed...I'd guess it will get released when we go to weekly releases in two months or less. I can try to make you a patch if you're still interested. https://carbon.structbio.vanderbilt.edu/mantisbt/view.php?id=29#c139