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Pydoc: module rdcCorrPotTools

rdcCorrPotTools

index

Functions

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.

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).