Source code for sas.sascalc.pr.distance_explorer


################################################################################
#This software was developed by the University of Tennessee as part of the
#Distributed Data Analysis of Neutron Scattering Experiments (DANSE)
#project funded by the US National Science Foundation.
#
#See the license text in license.txt
#
#copyright 2009, University of Tennessee
################################################################################

"""
Module to explore the P(r) inversion results for a range
of D_max value. User picks a number of points and a range of
distances, then get a series of outputs as a function of D_max
over that range.
"""
import sys


[docs]class Results(object): """ Class to hold the inversion output parameters as a function of D_max """ def __init__(self): """ Initialization. Create empty arrays and dictionary of labels. """ # Array of output for each inversion self.chi2 = [] self.osc = [] self.pos = [] self.pos_err = [] self.rg = [] self.iq0 = [] self.bck = [] self.d_max = [] ## List of errors found during the last exploration self.errors = []
[docs]class DistExplorer(object): """ The explorer class """ def __init__(self, pr_state): """ Initialization. :param pr_state: sas.sascalc.pr.invertor.Invertor object """ self.pr_state = pr_state self._default_min = 0.8 * self.pr_state.d_max self._default_max = 1.2 * self.pr_state.d_max def __call__(self, dmin=None, dmax=None, npts=10): """ Compute the outputs as a function of D_max. :param dmin: minimum value for D_max :param dmax: maximum value for D_max :param npts: number of points for D_max """ # Take care of the defaults if needed if dmin is None: dmin = self._default_min if dmax is None: dmax = self._default_max # Results object to store the computation outputs. results = Results() # Loop over d_max values for i in range(npts): d = dmin + i * (dmax - dmin) / (npts - 1.0) self.pr_state.d_max = d try: out, cov = self.pr_state.invert(self.pr_state.nfunc) # Store results iq0 = self.pr_state.iq0(out) rg = self.pr_state.rg(out) pos = self.pr_state.get_positive(out) pos_err = self.pr_state.get_pos_err(out, cov) osc = self.pr_state.oscillations(out) results.d_max.append(self.pr_state.d_max) results.bck.append(self.pr_state.background) results.chi2.append(self.pr_state.chi2) results.iq0.append(iq0) results.rg.append(rg) results.pos.append(pos) results.pos_err.append(pos_err) results.osc.append(osc) except Exception as exc: # This inversion failed, skip this D_max value msg = "ExploreDialog: inversion failed for " msg += "D_max=%s\n %s" % (str(d), exc) results.errors.append(msg) return results