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- cooling_updateTerms(terms, fractionDone, totSteps, numNOEshuffles=64, numMCsteps=10, distViolWeight=(1, 1), prevLikeliWeight=(1, 0), noeCompleteWeight=(1, 1), charDistViol=(10.0, 2.0), charNoeComplete=(0.05, 0.05), charScatter=(1, 1), charDeltaDV=(0.01, 0.01), charDeltaNoeComplete=(0.05, 0.05), charDeltaScatter=(0.001, 0.001))
- create_PASDPot(name, shifts=None, peaks=None, exceptions=None, pasdFilename=None, asTuple=False, verbose=True)
- Create a pasdPot.PASDPot object with specified instanceName.
Results from previous PASD passes can be read in by specifying the
optional pasdFilename argument, or alternatively using separate shifts,
peaks and exceptions arguments. For each of these arguments, a filename
or string including file contents can be passed.
If asTuple=True, the return value is a tuple of forward and inverse PASD
energy terms, otherwise the combination is returned.
- highTemp1_updateTerms(terms, fractionDone, totSteps, numNOEshuffles=64, numMCsteps=10, charDistViol=10.0, charDeltaDV=0.01, prevLikeliWeight=1)
- highTemp2_updateTerms(terms, fractionDone, totSteps, numNOEshuffles=64, numMCsteps=10, charDistViol=10.0, charDeltaDV=0.1, prevLikeliWeight=1)
- linearInterp(frac, minMax)
- Return interpolated value between start and stop at fraction step/steps
step takes values between 0 and steps-1
- maybeShuffleAssignments(pasdTerms, fracDone, reshuffleProb, potProperties, numMCsteps=1, charDeltaFac=1, verbose=False)
- updateActivation(pot, numMCsteps=1, charDeltaFac=1.0, verbose=False)
- Update which assignments are active using a Monte Carlo algorithm.
- writeNEF(noe, name, removeIntersected=True)
- Given an pasdPot.NOEPot term,
write a NEF record with the specified saveframe name.
If removeIntersected==True eliminate peakAssignments that have
non-disjoint from and to proton selections.
Return the a tuple of the string associated with the generated NEF object,
and a list of peak linkage information.
- writeOneNEFAssignment(cat, peak, removeIntersected, id, index)
- Internal routine to be called by writeNEFAssignments. Returns the comments
associated with the particular peak
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