#!/usr/bin/env python
##############################################################################
#
# diffpy.srfit by DANSE Diffraction group
# Simon J. L. Billinge
# (c) 2008 The Trustees of Columbia University
# in the City of New York. All rights reserved.
#
# File coded by: Chris Farrow
#
# See AUTHORS.txt for a list of people who contributed.
# See LICENSE_DANSE.txt for license information.
#
##############################################################################
"""The FitHook class for inspecting the progress of a FitRecipe refinement.
FitHooks are called by a FitRecipe during various times of the residual
is evaluation. The default FitHook simply counts the number of times the
residual is called, and reports that number every time the residual is
calculated. Depending on the verbosity, it will also report the residual
and the current variable values.
Custom FitHooks can be added to a FitRecipe with the
FitRecipe.setFitHook method.
"""
from __future__ import print_function
__all__ = ["FitHook"]
import numpy
from diffpy.srfit.util import sortKeyForNumericString
[docs]
class FitHook(object):
"""Base class for inspecting the progress of a FitRecipe refinement.
Can serve as a fithook for the FitRecipe class (see
FitRecipe.pushFitHook method.) The methods in this class are called
during the preparation of the FitRecipe for refinement, and during
the residual call. See the class methods for a description of their
purpose.
"""
[docs]
def reset(self, recipe):
"""Reset the hook data.
This is called whenever FitRecipe._prepare is called, which is
whenever a configurational change to the fit hierarchy takes
place, such as adding a new ParameterSet, constraint or
restraint.
"""
return
[docs]
def precall(self, recipe):
"""This is called within FitRecipe.residual, before the calculation.
Attributes
----------
recipe
The FitRecipe instance
"""
return
[docs]
def postcall(self, recipe, chiv):
"""This is called within FitRecipe.residual, after the calculation.
Attributes
----------
recipe
The FitRecipe instance
chiv
The residual vector
"""
return
# End class FitHook
class PrintFitHook(FitHook):
"""Base class for inspecting the progress of a FitRecipe refinement.
This FitHook prints out a running count of the number of times the residual
has been called, or other information, based on the verbosity.
Attributes
Attributes
----------
count
The number of times the residual has been called (default 0).
verbose
An integer telling how verbose to be (default 1).
0
print nothing
1
print the count during the precall
2
print the residual during the postcall
>=3
print the variables during the postcall
"""
def __init__(self):
"""Initialize the attributes."""
self.count = 0
self.verbose = 1
return
def reset(self, recipe):
"""Reset the hook data.
This is called whenever FitRecipe._prepare is called, which is
whenever a configurational change to the fit hierarchy takes
place, such as adding a new ParameterSet, constraint or
restraint.
"""
self.count = 0
return
def precall(self, recipe):
"""This is called within FitRecipe.residual, before the calculation.
Attributes
----------
recipe
The FitRecipe instance
"""
self.count += 1
if self.verbose > 0:
print(self.count)
return
def postcall(self, recipe, chiv):
"""This is called within FitRecipe.residual, after the calculation.
Attributes
----------
recipe
The FitRecipe instance
chiv
The residual vector
"""
if self.verbose < 2:
return
# Get the number of restraints
numres = len(recipe._restraintlist)
chi2tot = numpy.dot(chiv, chiv)
chi2 = 0
res = 0
if numres > 0:
chi = chiv[:-numres]
resv = chiv[-numres:]
chi2 = numpy.dot(chi, chi)
res = numpy.dot(resv, resv)
print("Residual:", chi2tot)
if numres:
print("FitContributions:", chi2)
print("Restraints:", res)
if self.verbose >= 3:
print("Variables")
vnames = recipe.getNames()
vals = recipe.getValues()
# byname = _byname()
items = sorted(zip(vnames, vals), key=_byname)
for name, val in items:
print(" %s = %f" % (name, val))
return
def _byname(nv):
return sortKeyForNumericString(nv[0])
# End class PrintFitHook
# TODO - Display the chi^2 on the plot during refinement.
[docs]
class PlotFitHook(FitHook):
"""This FitHook has live plotting of whatever is being refined."""
[docs]
def reset(self, recipe):
"""Set up the plot."""
FitHook.reset(self, recipe)
self._plots = []
import pylab
pylab.clf()
pylab.ion()
nc = len(recipe._contributions)
if nc > 1:
ncols = 2
nrows = (nc + 1) / 2
for idx, c in enumerate(recipe._contributions.values()):
name = c.name
xname = c._xname
yname = c._yname
p = c.profile
# Create a subplot
if nc > 1:
pylab.subplot(nrows, ncols, idx + 1)
pdata = pylab.plot(p.x, p.y, "bo")[0]
pfit = pylab.plot(p.x, p.y, "r-")[0]
self._plots.append((pdata, pfit))
pylab.xlabel(xname)
pylab.ylabel(yname)
pylab.title(name)
# Set up some event handling, so things behave nicely.
# def redraw(event):
# canvas = event.canvas
# canvas.draw()
# return
# pylab.connect('resize_event', redraw)
return
[docs]
def postcall(self, recipe, chiv):
"""This is called within FitRecipe.residual, after the calculation.
Find data and plot it.
Attributes
----------
recipe
The FitRecipe instance
chiv
The residual vector
"""
FitHook.postcall(self, recipe, chiv)
import pylab
for c, plottup in zip(recipe._contributions.values(), self._plots):
p = c.profile
pdata = plottup[0]
pfit = plottup[1]
pdata.set_data(p.x, p.y)
pfit.set_data(p.x, p.ycalc)
pylab.draw()
return