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- analyze(potList)
- Perform analysis of PSolPot terms and return nicely formatted summary.
- correlation(term)
- create_PSolPot(name, file=None, restraints='', tauc=0.2, probeR=5.4, probeC=4.0, fixTauc=True, eSpinQuantumNumber=3.5, domainSelection='known and not pseudo')
- Create an psolPot.PSolPot with given name, given the filename of an
PRE assignment table and/or a string of assignments.
tauc - correlation time
probeR - radius of probe molecule
probeC - probe concentration - units?
fixTauc - whether to fix the value of tauc, or to let it float
eSpinQuantumNumber - electron sping quantum number
domainSelection - atoms to use in surface calculation
- fitRho0(term, weighted=False)
- For the given psolPot.PsolPot term, set rho0 such that term.rms()
is optimal. If weighted=True, the computed rho0 instead optimizes a
weighted rmsd:
rmsd_w = sum_i w_i (Gamma_i - Gamma_i^obs)^2
where w_i = 1 / err_i^2. With weighted=True, restraints with err=0 are
excluded from this calculation.
- qFactor(term)
- tauc(term)
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