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, asTuple=False, verbose=True)
Create a pasdPot.PASDPot object with specified instanceName.
Optionally. shift assignments, peak definitions and inverse exceptions
can be specified in the shifts, peaks and exceptions arguments,
respectively as either a string or a filename.
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