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Miscellaneous improvements to 'makestructure', 'dssp', 'change', and 'bonds'; small DSSP fix. #811
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…ond return a status
…f COORDS. Currently only looks for disulfides.
…rd structures or structures where bond information has been incorrectly assigned (e.g. some PDBs) the old code was sometimes finding dihedrals it shouldnt have.
…owed when looking for previous/next residues.
…nds, dssp namesg, bonds nointrares. Minor version bump since dssp now skips residues that have no selected atoms.
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[refvalsout <file>]
and[founddihout <file>]
keywords tomakestructure ref
; makes for easier debugging.namesg <S name>
keyword todssp
to identify potential disulfide bridges. DSSP will skip these when looking for next/previous residue by bonding.dssp
, residues that have none of the DSSP atoms selected (C, CA, N, O, H) are now skipped. This avoids nonsense assignments. FtuFabI assignment test output updated (properly ignoring the TCS and NDP residues).change removebonds
to allow removal of bonds from an atom, or removal of bonds between specific atoms. Can also write which bonds are removed to a file.nointrares
keyword tobonds
command to skip intra-residue bonds; useful when all you want to know is connectivity.