Hi Miguel!
Very nice! I checked through the calculations and I added a slight fix (see below)
Comparing with the output of DSSP e.g. -
http://srs.embl-heidelberg.de:8000/srs5bin/cgi-bin/wgetz?-e+[DSSP-ID:'1CRN']
It seems that DSSP does not label the residues a+/- 1 or b +/- 1 as also belonging to a Bridge.
I often use 5pti.pdb as a test case. Looks quite good, just a helix now seems to have been lost. Hm seems to be a small bug somewhere. Perhaps a bridge overwrites the helix definition at some, point, I have to check. Helices should have preference over bridges.
Cheers, Andreas
void findSheets(char[] structureTags) {
for (int a = 0; a < count; ++a)
for (int b = 0; b < count; ++b) {
if (
(isHbonded(a+1, b) && isHbonded(b, a-1)) ||
(isHbonded(b+1, a) && isHbonded(a, b-1))
)
{
System.out.println("parallel found");
structureTags[a] = structureTags[b] = 'p';
} else if (
(isHbonded(a, b) && isHbonded(b, a )) ||
(isHbonded(a+1, b-1) && isHbonded(b+1, a-1))
)
{
System.out.println("antiparallel found");
structureTags[a] = structureTags[b] = 'a';
} }
}
-- --------------------------------------------------
Andreas Prlic Wellcome Trust Sanger Institute
Hinxton, Cambridge CB10 1SA, UK
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