| | |
- analyze(potList)
- perform analysis of NOEPot terms and return nicely formatted summary
- calcDeltaResid(r, deltaResidLR)
given an NOE restraint, determine the difference in the residue number of
the two atom selections. If the selections have differing segids,
deltaResid is set to deltaResidLR.
If a selection specifies atoms with differing residue IDs, -1 is returned.
- create_NOEPot(name, file='', esim=0, restraints='', splitRestraints=False, deltaResidLR=5)
- create an noePot.NOEPot with given name, the filename of an NOE
assignment table and/or a string of assignments, and an optional
ensemble simulation. The file argument can optionally be a sequence of
assignment table filenames.
If splitRestraints=True, the returned potential is a PotList with NOEPots
corresponding to the following classes:
intraresidue
interresidue - sequential
interresidue - short range (delta resid >1 <= deltaResidLR)
interresidue - short range (delta resid > deltaResidLR)
ambiguous
- getSegidResid(sel)
given an atomSel.AtomSel object, return the tuple
(segid,resid), if they are unique. If they are not unique return
('',-1)
- splitTable(noe, deltaResidLR)
|