# This controls the scaling of the PDF.
recipe.addVar(generator.scale, 1)
# This is a peak-damping resolution term.
recipe.addVar(generator.qdamp, 0.01)
# This is a vibrational correlation term that sharpens peaks at low-r.
recipe.addVar(generator.delta2, 5)
# Give the recipe away so it can be used!
return recipe
if __name__ == "__main__":
# Make the data and the recipe
ciffile = "data/si.cif"
data = "data/si-q27r60-xray.gr"
# Make the recipe
recipe = makeRecipe(ciffile, data)
# Optimize
scipyOptimize(recipe)
# Generate and print the FitResults
res = FitResults(recipe)
res.printResults()
# Plot!
plotResults(recipe)
# End of file
recipe.addVar(contribution.qdamp, 0.03, fixed=True)
recipe.addVar(contribution.nickel.delta2, 5)
# Give the recipe away so it can be used!
return recipe
if __name__ == "__main__":
# Make the data and the recipe
ciffile = "data/ni.cif"
data = "data/ni-q27r100-neutron.gr"
# Make the recipe
recipe = makeRecipe(ciffile, data)
# Optimize
scipyOptimize(recipe)
# Save the file
recipe.nickel.savetxt("nickel_example.fit")
# Generate, print and save the FitResults
res = FitResults(recipe)
res.printResults()
res.saveResults("nickel_example.res")
# Plot!
plotResults(recipe)
# End of file