| | |
- Rfactor(pot, selection='all')
- R-factor (in percent) for an infinite number of
randomly distributed vectors.
Eq. 3 from Clore+Garrett, JACS 121, 9008 (1999).
The selection argument can be used to choose a subset of
restraints whose atoms lie in selection.
- addXplorRestraints(self, filename='', string='')
- Read in Xplor-formatted RDC restraints from the specified filename or
string.
- analyze(potList)
- perform analysis of rdcCorrPot terms and return nicely formatted summary
- calibrate(term, selection='all', verbose=False)
- Given a RDCCorrPot term, compute and apply the prefactor
which optimizes the rmsd fit of observed to calculated RDC. A subset
restraints can be used in calibrating the prefactor by specifying
a restricting selection argument.
- convertFromXplor(rdcRestraints, varTensor)
- Convert XDIPO RDC restraints to CCR restraints using the Z axis from the
passed varTensor object
- convertFromXplorOne(string, oAtomSel, zAtomSel)
- convert one XPLOR restraint to CCR.
- correlation(pot)
- Return the RDCCorrPot terms correlation
- create_RDCCorrPot(name, file=None, restraints='', varTensor=None, simulation=None)
- Construct an RDCCorrPot object from a ccrPot.CCRPot term.
The arguments are:
name - instanceName
file - a single restraint table filename, or a sequence of
filenames.
restraints - a string containing restraints
varTensor - an optional varTensor.VarTensor object used to define
the B-field axis.
simulation - an optional simulation.Simulation object
Based on
C. Camilloni and M. Vendruscolo.
A tensor-free method for the structural and dynamical refinement of proteins
using residual dipolar couplings.
J. Phys. Chem. B 9, 653-661 (2015).
|