diff --git a/.codespell/ignore_words.txt b/.codespell/ignore_words.txt index 04b4fcf..e5385f6 100644 --- a/.codespell/ignore_words.txt +++ b/.codespell/ignore_words.txt @@ -6,3 +6,6 @@ mater ;; Frobenius norm used in np.linalg.norm fro + +;; variable used in docs/examples/srfit_ex/debyemodelII.py +highT diff --git a/.github/ISSUE_TEMPLATE/new_pack_proposal.md b/.github/ISSUE_TEMPLATE/new_pack_proposal.md index 3d4328d..c1f7404 100644 --- a/.github/ISSUE_TEMPLATE/new_pack_proposal.md +++ b/.github/ISSUE_TEMPLATE/new_pack_proposal.md @@ -16,6 +16,7 @@ assignees: "" - [ ] Create a requirements file by running `touch requirements/packs/.txt`. List all dependencies for your pack. - [ ] (OPTIONAL) Create a directory to place your examples, if applicable, by running `mkdir docs/examples//`. - [ ] (OPTIONAL) Copy your example scripts and data under the directory you just made. If you have multiple examples, house them under their own separate directory (i.e. `...//example1` and `...//example2`). +- [ ] (OPTIONAL) Make a file under `docs/source/tutorial/` call `.rst` with `cp docs/source/tutorial/core.rst docs/source/tutorial/.rst`. Add your examples to the file in the same format as listed. - [ ] List your pack and its dependencies under `docs/source/available-packs.rst` using the same format as the other packs. In this same file, add a description of your pack (1-2 sentences is recommended). - [ ] Give yourself credit by listing your name and contributors to the pack you've created! diff --git a/.github/ISSUE_TEMPLATE/release_checklist.md b/.github/ISSUE_TEMPLATE/release_checklist.md index 5be9636..873b0eb 100644 --- a/.github/ISSUE_TEMPLATE/release_checklist.md +++ b/.github/ISSUE_TEMPLATE/release_checklist.md @@ -6,9 +6,10 @@ labels: "release" assignees: "" --- -### Run diffpy.cmi example scripts +### checklist for diffpy.cmi - [ ] Manually trigger the `validate-examples.yml` workflow to run all example scripts. +- [ ] Make sure available examples, packs, and profiles are listed in the docs. Check this by installing locally with `pip install .`, building the docs with `cmi install docs && cd docs && make html && open build/html/index.html`, running `cmi info`, and comparing the output to what is listed under "Examples" in the docs. ### PyPI/GitHub rc-release preparation checklist: diff --git a/docs/examples/core/debye-waller/debyemodel.py b/docs/examples/core/debye-waller/debyemodel.py new file mode 100644 index 0000000..3ca50a9 --- /dev/null +++ b/docs/examples/core/debye-waller/debyemodel.py @@ -0,0 +1,251 @@ +#!/usr/bin/env python +######################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2009 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. +# +######################################################################## +"""Example of fitting the Debye model to experimental Debye-Waller +factors. + +In this example, we build a fit recipe that uses an external function that can +simulate a atomic displacement parameters using the Debye model. This serves as +an example of how to utilize python functions in a fit and extend them with +SrFit without writing additional code. This example also demonstrates guide a +refinement with restraints. + +Instructions + +Run the example and then read the 'make_recipe' code to see how to use a python +function as a profile generator. + +Extensions + +- Don't hardcode the mass of lead in the fitting equation. Turn it into a + Parameter and refine it. There are two ways to do this. Try to figure out + both. +""" + +import numpy + +from diffpy.cmi.fit_tools import optimize_recipe, plot_results +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + +# The data +data = """\ +015.0 0.00334 0.00013 +050.0 0.00508 0.00022 +100.0 0.00830 0.00040 +150.0 0.01252 0.00071 +200.0 0.01792 0.00100 +250.0 0.02304 0.00120 +300.0 0.02737 0.00140 +350.0 0.03085 0.00160 +400.0 0.03484 0.00190 +450.0 0.03774 0.00220 +500.0 0.03946 0.00250 +""" + +###### +# Example Code + + +def make_recipe(): + """Make the recipe for the fit. + + The instructions for what we want to refine, and how to refine it + will be defined within a FitRecipe instance. The job of a FitRecipe + is to collect and associate all the data, the fitting equations, + fitting variables, constraints and restrations. We will demonstrate + each of these within the code. + + Data is held within a Profile object. The Profile is simply a + container that holds the data, and the theoretical profile once it + has been calculated. + + Data is associated with a fitting equation within a FitContribution. + The FitContribution defines the equation and parameters that will be + adjusted to fit the data. The fitting equation can be defined within + a function or optionally within the ProfileGenerator class. We won't + need the ProfileGenerator class in this example since the signature + of the fitting equation (the 'debye' function defined below) is so + simple. The FitContribution also defines the residual function to + optimize for the data/equation pair. This can be modified, but we + won't do that here. + """ + + # The Profile + # Create a Profile to hold the experimental and calculated signal. + profile = Profile() + + # Load data and add it to the profile. It is our responsibility to get our + # data into the profile. + xydy = numpy.array(data.split(), dtype=float).reshape(-1, 3) + x, y, dy = xydy.T + profile.setObservedProfile(x, y, dy) + + # The FitContribution + # The FitContribution associates the profile with the Debye function. + contribution = FitContribution("pb") + # Tell the contribution about the Profile. We will need to use the + # independent variable (the temperature) from the data to calculate the + # theoretical signal, so give it an informative name ('T') that we can use + # later. + contribution.setProfile(profile, xname="T") + + # We now need to create the fitting equation. We tell the FitContribution + # to use the 'debye' function defined below. The 'registerFunction' method + # will let us do this. Since we haven't told it otherwise, + # 'registerFunction' will extract the name of the function ('debye') and + # the names of the arguments ('T', 'm', 'thetaD'). These arguments will + # become Parameters of the FitContribution. Since we named the x-variable + # 'T' above, the 'T' in the 'debye' equation will refer to this x-variable + # whenever it is used. + contribution.registerFunction(debye) + + # Now we can create the fitting equation. We want to extend the 'debye' + # equation by adding a vertical offset. We could wrap 'debye' in a new + # function with an offset, and register that instead of 'debye', but what + # we do here is easier. + # + # When we set the fitting equation, we do not need to specify the + # Parameters to the 'debye' function since the FitContribution already + # knows what they are. If we choose to specify the arguments, we can make + # adjustments to their input values. We wish to have the thetaD value in + # the debye equation to be positive, so we specify the input as abs(thetaD) + # in the equation below. Furthermore, we know 'm', the mass of lead, so we + # can specify that as well. + contribution.setEquation("debye(T, 207.2, abs(thetaD)) + offset") + + # The FitRecipe + # The FitRecipe lets us define what we want to fit. It is where we can + # create variables, constraints and restraints. If we had multiple profiles + # to fit simultaneously, the contribution from each could be added to the + # recipe. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # Specify which Parameters we want to refine. + + # Vary the offset + recipe.addVar(contribution.offset, 0) + # We also vary the Debye temperature. + recipe.addVar(contribution.thetaD, 100) + + # We would like to 'suggest' that the offset should remain positive. This + # is somethine that we know about the system that might help the refinement + # converge to a physically reasonable result. We will do this with a soft + # constraint, or restraint. Here we restrain the offset variable to between + # 0 and infinity. We tell the recipe that we want to scale the penalty for + # breaking the restraint by the point-average chi^2 value so that the + # restraint is roughly as significant as any other data point throughout + # the fit. + recipe.restrain(recipe.offset, lb=0, scaled=True) + + # We're done setting up the recipe. We can now do other things with it. + return recipe + + +def main(): + """The workflow of creating, running and inspecting a fit.""" + + # Create the recipe + recipe = make_recipe() + + # Refine using the optimizer of your choice + optimize_recipe(recipe) + + # Get the results. + res = FitResults(recipe) + + # Print the results + res.printResults() + + # Plot the results + x = recipe.pb.profile.x + yobs = recipe.pb.profile.y + ycalc = recipe.pb.profile.ycalc + + plot_results(x, yobs, ycalc) + + return + + +# Functions required for calculation of Debye curve. Feel free to skip these, +# as we treat them as if existing in some external library that we cannot +# modify. + + +def debye(T, m, thetaD): + """A wrapped version of 'adps' that can handle an array of + T-values.""" + y = numpy.array([adps(m, thetaD, x) for x in T]) + return y + + +def adps(m, thetaD, T): + """Calculates atomic displacement factors within the Debye model. + + = (3h^2/4 pi^2 m kB thetaD)(phi(thetaD/T)/(ThetaD/T) + 1/4) + + arguments: + m -- float -- mass of the ion in atomic mass units (e.g., C = 12) + thetaD -- float -- Debye Temperature + T -- float -- temperature. + + return: + Uiso -- float -- the thermal factor from the Debye recipe at temp T + """ + h = 6.6260755e-34 # Planck's constant. J.s of m^2.kg/s + kB = 1.3806503e-23 # Boltzmann's constant. J/K + amu = 1.66053886e-27 # Atomic mass unit. kg + + def __phi(x): + """Evaluates the phi integral needed in Debye calculation. + + phi(x) = (1/x) int_0^x xi/(exp(xi)-1) dxi + + arguments: + x -- float -- value of thetaD (Debye temperature)/T + + returns: + phi -- float -- value of the phi function + """ + + def __debyeKernel(xi): + """Function needed by debye calculators.""" + y = xi / (numpy.exp(xi) - 1) + return y + + import scipy.integrate + + int = scipy.integrate.quad(__debyeKernel, 0, x) + phi = (1 / x) * int[0] + + return phi + + m = m * amu + u2 = (3 * h**2 / (4 * numpy.pi**2 * m * kB * thetaD)) * ( + __phi(thetaD / T) / (thetaD / T) + 1.0 / 4.0 + ) + + return u2 * 1e20 + + +if __name__ == "__main__": + + main() + +# End of file diff --git a/docs/examples/core/debye-waller/debyemodelII.py b/docs/examples/core/debye-waller/debyemodelII.py new file mode 100644 index 0000000..875d8f7 --- /dev/null +++ b/docs/examples/core/debye-waller/debyemodelII.py @@ -0,0 +1,163 @@ +#!/usr/bin/env python +######################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2009 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. +# +######################################################################## +"""Example of fitting the Debye recipe to experimental Debye-Waller +factors. + +This is an extension of example in debyemodel.py. The recipe we create will +simultaneously fit the low and high temperature parts of the experimental data +with the same Debye temperature, but different offsets. This example also +introduces constraints. + +Instructions + +Run the example and then read through the 'make_recipeII' code to learn about +multi-profile recipes. You will learn how to constrain related information +between the fit contributions. + +Extensions + +- Play with the fit ranges and see if you can improve the fit. +- The Debye temperature parameters from the two contributions can be + constrained without creating a new variable. Try to figure out how that is + done. +""" + +from debyemodel import make_recipe + +from diffpy.cmi.fit_tools import optimize_recipe +from diffpy.srfit.fitbase import FitRecipe, FitResults + +###### +# Example Code + + +def make_recipeII(): + """Make a recipe for fitting low and high temperature regions. + + We will fit the low and high temperature parts of Debye curve + simultaneously with the same Debye temperature, but different + offsets. + + We will make two FitRecipes using the make_recipe function from + debyemodel.py and extract the configured FitContribution from each. + We will use different fitting ranges for each FitContribution and + constrain the Debye temperature in each FitContribution to be the + same. + """ + + # We'll throw these away. We just want the FitContributions that are + # configured within the recipes. + m1 = make_recipe() + m2 = make_recipe() + # These are the FitContributions (we named them "pb" in the debyemodel + # example). + lowT = m1.pb + highT = m2.pb + # Let's rename the FitContributions to something more meaningful for this + # example. + lowT.name = "lowT" + highT.name = "highT" + + # Now create a fresh FitRecipe to work with and add to it the two + # FitContributions. + recipe = FitRecipe() + recipe.addContribution(lowT) + recipe.addContribution(highT) + + # Change the fit ranges of the Profiles embedded within the + # FitContributions. We want to fit one of the contributions at low + # temperature, and one at high. + lowT.profile.setCalculationRange(0, 150) + highT.profile.setCalculationRange(400, 500) + + # Vary the offset from each FitContribution separately, while keeping the + # Debye temperatures the same. We give each offset variable a different + # name in the recipe so it retains its identity. + recipe.addVar(recipe.lowT.offset, name="lowToffset") + recipe.addVar(recipe.highT.offset, name="highToffset") + # We create a new Variable and use the recipe's "constrain" method to + # associate the Debye temperature parameters with that variable. + recipe.newVar("thetaD", 100) + recipe.constrain(recipe.lowT.thetaD, "thetaD") + recipe.constrain(recipe.highT.thetaD, "thetaD") + return recipe + + +def plot_results(recipe): + """Display the results contained within a refined FitRecipe.""" + + # The variable values are returned in the order in which the variables were + # added to the FitRecipe. + lowToffset, highToffset, thetaD = recipe.getValues() + + # We want to extend the fitting range to its full extent so we can get a + # nice full plot. + recipe.lowT.profile.setCalculationRange(xmin="obs", xmax="obs") + recipe.highT.profile.setCalculationRange(xmin="obs", xmax="obs") + T = recipe.lowT.profile.x + U = recipe.lowT.profile.y + # We can use a FitContribution's 'evaluateEquation' method to evaluate + # expressions involving the Parameters and other aspects of the + # FitContribution. Here we evaluate the fitting equation, which is always + # accessed using the name "eq". We access it this way (rather than through + # the Profile's ycalc attribute) because we changed the calculation range + # above, and we therefore need to recalculate the profile. + lowU = recipe.lowT.evaluateEquation("eq") + highU = recipe.highT.evaluateEquation("eq") + + # Now we can plot this. + import pylab + + pylab.plot(T, U, "o", label="Pb $U_{iso}$ Data") + lbl1 = r"$T_d$=%3.1f K, lowToff=%1.5f $\AA^2$" % (abs(thetaD), lowToffset) + lbl2 = r"$T_d$=%3.1f K, highToff=%1.5f $\AA^2$" % ( + abs(thetaD), + highToffset, + ) + pylab.plot(T, lowU, label=lbl1) + pylab.plot(T, highU, label=lbl2) + pylab.xlabel("T (K)") + pylab.ylabel(r"$U_{iso} (\AA^2)$") + pylab.legend() + + pylab.show() + return + + +def main(): + + # Create the recipe + recipe = make_recipeII() + + # Refine using the optimizer of your choice + optimize_recipe(recipe) + + # Get the results in a FitResults object. + res = FitResults(recipe) + + # Print the results + res.printResults() + + # Plot the results + plot_results(recipe) + + return + + +if __name__ == "__main__": + + main() + +# End of file diff --git a/docs/examples/core/gaussianfit/gaussian.dat b/docs/examples/core/gaussianfit/gaussian.dat new file mode 100644 index 0000000..4397138 --- /dev/null +++ b/docs/examples/core/gaussianfit/gaussian.dat @@ -0,0 +1,100 @@ +0.000000000000000000e+00 0.000000000000000000e+00 1.58225087509e-2 +1.000000000000000056e-01 0.000000000000000000e+00 1.58225087509e-2 +2.000000000000000111e-01 0.000000000000000000e+00 1.58225087509e-2 +3.000000000000000444e-01 0.000000000000000000e+00 1.58225087509e-2 +4.000000000000000222e-01 0.000000000000000000e+00 1.58225087509e-2 +5.000000000000000000e-01 0.000000000000000000e+00 1.58225087509e-2 +6.000000000000000888e-01 0.000000000000000000e+00 1.58225087509e-2 +7.000000000000000666e-01 0.000000000000000000e+00 1.58225087509e-2 +8.000000000000000444e-01 0.000000000000000000e+00 1.58225087509e-2 +9.000000000000000222e-01 0.000000000000000000e+00 1.58225087509e-2 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+9.700000000000001066e+00 0.000000000000000000e+00 1.58225087509e-2 +9.800000000000000711e+00 0.000000000000000000e+00 1.58225087509e-2 +9.900000000000000355e+00 0.000000000000000000e+00 1.58225087509e-2 diff --git a/docs/examples/core/gaussianfit/gaussiangenerator.py b/docs/examples/core/gaussianfit/gaussiangenerator.py new file mode 100644 index 0000000..5c98f6d --- /dev/null +++ b/docs/examples/core/gaussianfit/gaussiangenerator.py @@ -0,0 +1,183 @@ +#!/usr/bin/env python +######################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2009 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. +# +######################################################################## +"""Example of using ProfileGenerators in FitContributions. + +This is an example of building a ProfileGenerator and using it in a +FitContribution in order to fit a Gaussian profile. The recipe creation is much +like in gaussianrecipe.py, except that it uses our custom GaussianGenerator +class. ProfileGenerators are usually used to organize profile calculators that +require more information than can be conveniently passed into a function call, +but can be used for simple calculations as well. The GaussianGenerator class +is an example of a ProfileGenerator that can be used by a FitContribution to +help generate a the profile. + +Instructions + +Run gaussianrecipe.py and this example. Note how the output is identical. Next +read through 'GaussianGenerator' class. This provides a simple example of how +to create a custom ProfileGenerator. Finally read the 'make_recipe' code to +see how the GaussianGenerator is used. Contrast this to the 'make_recipe' +section in gaussianrecipe.py. + +Extensions + +- Remove the amplitude from GaussianGenerator and instead use the 'setEquation' + method of the FitContribution to account for it. Note that the + GaussianGenerator will be accessible by its name, "g". +""" + +from pathlib import Path + +from numpy import exp + +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + Profile, + ProfileGenerator, +) + +###### +# Example Code + + +class GaussianGenerator(ProfileGenerator): + """A class for calculating a Gaussian profile. + + Generating a Gaussian is not difficult, as was shown in + gaussianrecipe.py. Here we create a class that encapsulates this + functionality. Placing this class in a python module would make it + possible to import it and reuse it, thereby saving future code + writing and debugging. + + The purpose of a ProfileGenerator is to 1) provide a function that + generates a profile signal 2) organize the Parameters required for + the calculation + + Thus, this class overloads the __init__ method to create the + necessary Parameters for the calculation, and the __call__ method to + generate the signal. + """ + + def __init__(self, name): + """Define the generator. + + Note that a ProfileGenerator needs a name passed in the initializer. + This makes it so the generator can be referenced by name when it is + part of a FitContribution. + + Here we create the Parameters for the calculation. + + A -- The amplitude + x0 -- The center + sigma -- The width + """ + # This initializes various parts of the generator + ProfileGenerator.__init__(self, name) + + # Here we create new Parameters using the '_newParameter' method of + # ProfileGenerator. The signature is + # _newParameter(name, value). + # See the API for full details. + self._newParameter("A", 1.0) + self._newParameter("x0", 0.0) + self._newParameter("sigma", 1.0) + return + + def __call__(self, x): + """Calculate the profile. + + Here we calculate the Gaussian profile given the independent + variable, x. We will define it as we did in gaussianrecipe.py. + """ + # First we must get the values of the Parameters. Since we used + # _newParameter to create them, the Parameters are accessible as + # attributes by name. + A = self.A.value + x0 = self.x0.value + sigma = self.sigma.value + + # Now we can use them. Note that we imported exp from numpy at the top + # of the module. + y = A * exp(-0.5 * (x - x0) ** 2 / sigma**2) + + # Now return the value. + return y + + +# End class GaussianGenerator + + +def make_recipe(): + """Create a recipe that uses the GaussianGenerator. + + This will create a FitContribution that uses the GaussianGenerator, + associate this with a Profile, and use this to define a FitRecipe. + """ + + # The Profile + # Create a Profile to hold the experimental and calculated signal. + profile = Profile() + + # Load data and add it to the profile. This uses the loadtxt function from + # numpy. + gaussian_data = str(Path(__file__).parent / "gaussian.dat") + profile.loadtxt(gaussian_data) + + # The ProfileGenerator + # Create a GaussianGenerator named "g". This will be the name we use to + # refer to the generator from within the FitContribution equation. + generator = GaussianGenerator("g") + + # The FitContribution + # Create a FitContribution that will associate the Profile with the + # GaussianGenerator. The GaussianGenerator will be accessible as an + # attribute of the FitContribution by its name ("g"). Note that this will + # set the fitting equation to "g", which calls the GaussianGenerator. + contribution = FitContribution("g1") + contribution.addProfileGenerator(generator) + contribution.setProfile(profile) + + # The FitRecipe + # Now we create the FitRecipe and add the FitContribution. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # Specify which Parameters we want to vary in the fit. This will add + # Variables to the FitRecipe that directly modify the Parameters of the + # FitContribution. + # + # We create a variable for each Parameter of the GaussianGenerator. Note + # that the Parameters belong to the GaussianGenerator, not the + # FitContribution as in gaussianrecipe.py. We initialize parameters as in + # gaussianrecipe.py so we can expect the same output. + recipe.addVar(generator.A, 1) + recipe.addVar(generator.x0, 5) + recipe.addVar(generator.sigma, name="sig") + recipe.sig.value = 1 + + # Give the recipe away so it can be used! + return recipe + + +if __name__ == "__main__": + + # We can use main from gaussianrecipe.py, since this doesn't care if we use + # a ProfileGenerator or not. + from gaussianrecipe import main + + main() + +# End of file diff --git a/docs/examples/core/gaussianfit/gaussianrecipe.py b/docs/examples/core/gaussianfit/gaussianrecipe.py new file mode 100644 index 0000000..9634a92 --- /dev/null +++ b/docs/examples/core/gaussianfit/gaussianrecipe.py @@ -0,0 +1,216 @@ +#!/usr/bin/env python +######################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2009 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. +# +######################################################################## +"""Example of fitting a Gaussian to simulated data. + +This is an example of building a fit recipe that can be driven by an optimizer +to fit a Gaussian profile to simulated data. The purpose of this example is +familiarize the developer with the objects involved in defining a SrFit +refinement recipe. + +Instructions + +If you have not yet run the example, run it and inspect the output. The example +script is driven by the 'main' method defined below. Take a look at that method +to get an understanding of how a fit recipe can be used once created. After +that, read the 'make_recipe' code to see what goes into a fit recipe. After +that, read the 'optimize_recipe' code to see how the refinement is executed. +Finally, read the 'plot_results' code to see how to extracts the refined +profile and plot it. + +Extensions + +After reading through the code, try to perform the following tasks. The process +will leave you with a much better understanding of how SrFit works. + +- Play around with setting the values of the Variables and Parameters. What + happens to the associated Parameter when you change a variable value? What + happens to the variable when you change the Parameter value? +- Modify the fitting equation by adding a constant. See if that improves the + fit. +- Create a FitRecipe to fit the Lorentzian profile in the data/lorentzian.dat + file. +""" + + +from pathlib import Path + +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + +###### +# Example Code + + +def main(): + """The workflow of creating, running and inspecting a fit.""" + + # Start by creating the recipe. The recipe describes the data to be fit, + # the profile generator used to simulate the data and the variables that + # will be tuned by the optimizer. + recipe = make_recipe() + + # Refine using the optimizer of your choice. + optimize_recipe(recipe) + + # Get the results in a FitResults object. The FitResults object stores the + # current state of the recipe, and uses it to calculate useful statistics + # about the fit. + res = FitResults(recipe) + + # Print the results. + res.printResults() + + # Plot the results. + plot_results(recipe) + + return + + +def make_recipe(): + """Make a FitRecipe for fitting a Gaussian curve to data. + + The instructions for what we want to refine, and how to refine it + will be defined within a FitRecipe instance. The job of a FitRecipe + is to collect and associate all the data, the fitting equations, + fitting variables, constraints and restraints. The configured recipe + provides a 'residual' function and the initial variable values that + an optimizer can use to refine the variables to minimize the + disagreement between the calculated profile and the data. + + Once we define the FitRecipe, we can send it an optimizer to be + optimized. See the 'optimize_recipe' function. + """ + + # The Profile + # Create a Profile to hold the experimental and calculated signal. + profile = Profile() + + # Load data and add it to the profile. This uses the loadtxt function from + # numpy. + gaussian_data = str(Path(__file__).parent / "gaussian.dat") + profile.loadtxt(gaussian_data) + + # The FitContribution + # The FitContribution associates the Profile with a fitting equation. The + # FitContribution also stores the parameters of the fitting equation. We + # give our FitContribution then name "g1". We will be able to access the + # FitContribution by that name within the FitRecipe. + contribution = FitContribution("g1") + # Tell the FitContribution about the Profile. The FitContribution will give + # us access to the data held within the Profile. Here, we can tell it what + # name we want to use for the independent variable. We tell it to use the + # name "x". + contribution.setProfile(profile, xname="x") + + # Now we need to create a fitting equation. We do that by writing out the + # equation as a string. The FitContribution will turn this into a callable + # function internally. In the process, it extracts all the parameters from + # the equation (A, x, x0, sigma) and turns them into Parameter objects + # internally. These objects can be accessed as attributes of the + # contribution by name. Since we told the contribution that our + # independent variable is named "x", this value will be substituted into + # the fitting equation whenever it is called. + contribution.setEquation("A * exp(-0.5*(x-x0)**2/sigma**2)") + + # To demonstrate how these parameters are used, we will give "A" an initial + # value. Note that Parameters are not numbers, but are containers for + # numbers. To get or modify the value of a parameter, use its 'value' + # attribute. Parameters also have a 'name' attribute. + contribution.A.value = 1.0 + + # The FitRecipe + # The FitRecipe lets us define what we want to fit. It is where we can + # create variables, constraints and restraints. + recipe = FitRecipe() + + # Here we tell the FitRecipe to use our FitContribution. When the FitRecipe + # calculates its residual function, it will call on the FitContribution to + # do part of the work. + recipe.addContribution(contribution) + + # Specify which Parameters we want to vary in the fit. This will add + # Variables to the FitRecipe that directly modify the Parameters of the + # FitContribution. + # + # Here we create a Variable for the 'A' Parameter from our fit equation. + # The resulting Variable will be named 'A' as well, but it will be accessed + # via the FitRecipe. + recipe.addVar(contribution.A) + # Here we create the Variable for 'x0' and give it an initial value of 5. + recipe.addVar(contribution.x0, 5) + # Here we create a Variable named 'sig', which is tied to the 'sigma' + # Parameter of our FitContribution. We give it an initial value through the + # FitRecipe instance. + recipe.addVar(contribution.sigma, name="sig") + recipe.sig.value = 1 + + return recipe + + +def optimize_recipe(recipe): + """Optimize the recipe created above using scipy. + + The FitRecipe we created in make_recipe has a 'residual' method that + we can be minimized using a scipy optimizer. The details are + described in the source. + """ + + # We're going to use the least-squares (Levenberg-Marquardt) optimizer from + # scipy. We simply have to give it the function to minimize + # (recipe.residual) and the starting values of the Variables + # (recipe.getValues()). + from scipy.optimize.minpack import leastsq + + print("Fit using scipy's LM optimizer") + leastsq(recipe.residual, recipe.getValues()) + + return + + +def plot_results(recipe): + """Plot the results contained within a refined FitRecipe.""" + + # We can access the data and fit profile through the Profile we created + # above. We get to it through our FitContribution, which we named "g1". + # + # The independent variable. This is always under the "x" attribute. + x = recipe.g1.profile.x + # The observed profile that we loaded earlier, the "y" attribute. + y = recipe.g1.profile.y + # The calculated profile, the "ycalc" attribute. + ycalc = recipe.g1.profile.ycalc + + # This stuff is specific to pylab from the matplotlib distribution. + import pylab + + pylab.plot(x, y, "b.", label="observed Gaussian") + pylab.plot(x, ycalc, "g-", label="calculated Gaussian") + pylab.legend() + pylab.xlabel("x") + pylab.ylabel("y") + + pylab.show() + return + + +if __name__ == "__main__": + + main() + +# End of file diff --git a/docs/examples/core/gaussianfit/interface.py b/docs/examples/core/gaussianfit/interface.py new file mode 100644 index 0000000..d00fcef --- /dev/null +++ b/docs/examples/core/gaussianfit/interface.py @@ -0,0 +1,84 @@ +#!/usr/bin/env python +######################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2009 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. +# +######################################################################## +"""Example of fitting a Gaussian to simulated data. + +This is like gaussianrecipe.py, but it uses a shorthand interface +defined in the diffpy.srfit.interface.interface.py module. +""" +from pathlib import Path + +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + +###### +# Example Code + + +def main(): + + p = Profile() + data = str(Path(__file__).parent / "gaussian.dat") + p.loadtxt(data) + + # FitContribution operations + # "<<" - Inject a parameter value + c = FitContribution("g1") + c.setProfile(p) + c.setEquation("A * exp(-0.5*(x-x0)**2/sigma**2)") + c.A << 0.5 + c.x0 << 5 + c.sigma << 1 + + # FitRecipe operations + # "|=" - Union of necessary components. + # "+=" - Add Parameter or create a new one. Each tuple is a set of + # arguments for either setVar or addVar. + # "*=" - Constrain a parameter. Think of "*" as a push-pin holding one + # parameter's value to that of another. + # "%=" - Restrain a parameter or equation. Think of "%" as a rope + # loosely tying parameters to a value. + r = FitRecipe() + r |= c + r += (c.A, 0.5), (c.x0, 5), ("sig", 1) + r *= c.sigma, "sig" + r %= c.A, 0.5, 0.5 + + from diffpy.cmi.fit_tools import optimize_recipe + + optimize_recipe(r) + + res = FitResults(r) + # Print the results. + res.printResults() + # Plot the results. + from diffpy.cmi.fit_tools import plot_results + + x = r.g1.profile.x + y = r.g1.profile.y + ycalc = r.g1.profile.ycalc + + plot_results(x, y, ycalc) + + return + + +if __name__ == "__main__": + main() + +# End of file diff --git a/docs/examples/core/gaussianfit/simplerecipe.py b/docs/examples/core/gaussianfit/simplerecipe.py new file mode 100644 index 0000000..311ae8c --- /dev/null +++ b/docs/examples/core/gaussianfit/simplerecipe.py @@ -0,0 +1,66 @@ +#!/usr/bin/env python +######################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2009 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. +# +######################################################################## +"""Example of simplified fitting. + +This is like gaussianrecipe.py, but it uses the SimpleRecipe, which +integrates the FitContribution and Profile objects for simple recipe +creation. +""" + +from pathlib import Path + +from diffpy.srfit.fitbase import SimpleRecipe + +###### +# Example Code + + +def main(): + """Set up a simple recipe in a few lines.""" + + # The SimpleRecipe class is a type of FitRecipe. It provides attribute-like + # access to variables and a residual function that can be minimized. + recipe = SimpleRecipe() + + # Load text from file. + data = str(Path(__file__).parent / "gaussian.dat") + recipe.loadtxt(data) + + # Set the equation. The variable "x" is taken from the data that was just + # loaded. The other variables, "A", "x0" and "sigma" are turned into + # attributes with an initial value of 0. + recipe.setEquation("A * exp(-0.5*(x-x0)**2/sigma**2)") + + # We can give them other values here. + recipe.A = 1 + recipe.x0 = 5 + recipe.sigma = 1 + + # We explicitly optimize the residual method of the SimpleRecipe + from scipy.optimize import leastsq + + leastsq(recipe.residual, recipe.values) + + # Print the results + recipe.printResults() + + return + + +if __name__ == "__main__": + + main() + +# End of file diff --git a/docs/examples/core/gaussianfit/threedoublepeaks.dat b/docs/examples/core/gaussianfit/threedoublepeaks.dat new file mode 100644 index 0000000..b812ef4 --- /dev/null +++ b/docs/examples/core/gaussianfit/threedoublepeaks.dat @@ -0,0 +1,4000 @@ +0.000000000000000000e+00 8.120000000000000000e+02 +1.000000000000000021e-02 7.590000000000000000e+02 +2.000000000000000042e-02 7.990000000000000000e+02 +2.999999999999999889e-02 8.640000000000000000e+02 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b/docs/examples/core/gaussianfit/threedoublepeaks.py new file mode 100644 index 0000000..c5a4fd3 --- /dev/null +++ b/docs/examples/core/gaussianfit/threedoublepeaks.py @@ -0,0 +1,195 @@ +#!/usr/bin/env python3 +"""Robust rewrite of the three-double-peaks example. + +Fixes: + - ensures profile.y/profile.dy are set + - safe peakloc (clip arcsin argument) + - avoid fragile sigma-from-grid-spacing + - small stable delta() implementation + - no accidental recipe.fix("mu") +""" + +from pathlib import Path + +import numpy as np + +from diffpy.cmi.fit_tools import optimize_recipe, plot_results +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + + +def make_recipe(): + """Make a FitRecipe for fitting three double-gaussian curves to + data. + + Robust version with safe defaults for dy, safe peak location + constraint, and stable delta/gaussian handling. + """ + + # Profile - load data and ensure y/dy are set + profile = Profile() + data = str(Path(__file__).parent / "threedoublepeaks.dat") + + # loadtxt returns (x, y, dy) if file contains 3 columns, else dy is None + x, y, dy = profile.loadtxt(data) + + # simulate and set error values + scale = np.max(np.abs(y)) + sigma = max(1e-8, 0.05 * scale) # 5% relative default + profile.dy = np.ones_like(y) * sigma + + # FitContribution + contribution = FitContribution("peaks") + contribution.setProfile(profile, xname="t") + + pi = np.pi + exp = np.exp + + # define a gaussian function for peak shape + def gaussian(t, mu, sig): + sig = np.maximum(sig, 1e-12) + return ( + 1.0 + / np.sqrt(2.0 * pi * sig**2) + * exp(-0.5 * ((t - mu) / sig) ** 2) + ) + + contribution.registerFunction(gaussian, name="peakshape") + + # define a delta function (small width gaussian) for peak position + def delta(t, mu): + # Use grid spacing if available but ensure non-zero + spacing = np.mean(np.diff(t)) + eps = max(1e-6, spacing * 0.1) + return gaussian(t, mu, eps) + + contribution.registerFunction(delta) + + # background string function: 6th degree polynomial + bkgdstr = "b0 + b1*t + b2*t**2 + b3*t**3 + b4*t**4 + b5*t**5 + b6*t**6" + contribution.registerStringFunction(bkgdstr, "bkgd") + + # Define equation: three double-peaks with fixed amplitude ratio 0.23 + contribution.setEquation( + "A1 * ( convolve( delta(t, mu11), peakshape(t, c, sig11) ) " + " + 0.23*convolve( delta(t, mu12), peakshape(t, c, sig12) ) ) + " + "A2 * ( convolve( delta(t, mu21), peakshape(t, c, sig21) ) " + " + 0.23*convolve( delta(t, mu22), peakshape(t, c, sig22) ) ) + " + "A3 * ( convolve( delta(t, mu31), peakshape(t, c, sig31) ) " + " + 0.23*convolve( delta(t, mu32), peakshape(t, c, sig32) ) ) + " + "bkgd" + ) + + # set center c near middle of x + contribution.c.value = x[len(x) // 2] + + # Build recipe + recipe = FitRecipe() + recipe.addContribution(contribution) + + # amplitudes + recipe.addVar(contribution.A1, 100) + recipe.addVar(contribution.A2, 100) + recipe.addVar(contribution.A3, 100) + + # primary peak positions + recipe.addVar(contribution.mu11, 13.0) + recipe.addVar(contribution.mu21, 24.0) + recipe.addVar(contribution.mu31, 33.0) + + # Safe peak location constraint using arcsin with clipping + l1 = 1.012 + l2 = 1.0 + + def peakloc(mu): + """Compute secondary peak location from primary peak + location.""" + # Convert to radians, compute, clip, convert back to degrees + mu_rad = np.deg2rad(mu) + arg = l2 * np.sin(mu_rad) / l1 + arg = np.clip(arg, -1.0, 1.0) + out_rad = np.arcsin(arg) + return np.rad2deg(out_rad) + + recipe.registerFunction(peakloc) + recipe.constrain(contribution.mu12, "peakloc(mu11)") + recipe.constrain(contribution.mu22, "peakloc(mu21)") + recipe.constrain(contribution.mu32, "peakloc(mu31)") + + # Peak widths: use sig0 and dsig with a safer functional form (positive) + recipe.newVar("sig0", 0.1) # base width in same units as t + recipe.newVar("dsig", 0.001) # small quadratic broadening coefficient + + def sig(sig0, dsig, mu): + """Compute sigma from base sig0, broadening dsig, and peak + position mu.""" + # Use positive-definite formula: sig0 * (1 + dsig * mu**2) + out = sig0 * (1.0 + dsig * mu**2) + # enforce a minimum width + return np.maximum(out, 1e-6) + + recipe.registerFunction(sig) + # Constrain the component sigmas + recipe.constrain(contribution.sig11, "sig(sig0, dsig, mu11)") + recipe.constrain( + contribution.sig12, + "sig(sig0, dsig, mu12)", + ns={"mu12": contribution.mu12}, + ) + recipe.constrain(contribution.sig21, "sig(sig0, dsig, mu21)") + recipe.constrain( + contribution.sig22, + "sig(sig0, dsig, mu22)", + ns={"mu22": contribution.mu22}, + ) + recipe.constrain(contribution.sig31, "sig(sig0, dsig, mu31)") + recipe.constrain( + contribution.sig32, + "sig(sig0, dsig, mu32)", + ns={"mu32": contribution.mu32}, + ) + + # background variables + for i in range(7): + # addVar(param, startvalue, tag='bkgd') keeps them grouped for steering + p = getattr(contribution, f"b{i}") + recipe.addVar(p, 0.0, tag="bkgd") + + # Initialize sig0/dsig sensible values + recipe.sig0.value = 0.1 + recipe.dsig.value = 0.001 + + return recipe + + +def steerFit(recipe): + """Simple steering sequence (similar to your original).""" + # Start by fitting only background + recipe.fix("all") + recipe.free("bkgd") # all background coeffs + optimize_recipe(recipe) + + # then free everything except initial peak positions (if wanted) + recipe.free("all") + # if you prefer to hold initial peak positions for one step: + recipe.fix("mu11", "mu21", "mu31") + optimize_recipe(recipe) + + # finally free all and finish + recipe.free("all") + optimize_recipe(recipe) + + +if __name__ == "__main__": + recipe = make_recipe() + steerFit(recipe) + res = FitResults(recipe) + res.printResults() + x = recipe.peaks.profile.x + yobs = recipe.peaks.profile.y + ycalc = recipe.peaks.profile.ycalc + plot_results(x, yobs, ycalc, difference_offset=-700) diff --git a/docs/examples/core/intensityfit/C60.gr 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2.230000000000000000e+02 1.432044840694234900e+01 +1.995000000000001705e+01 1.990000000000000000e+02 1.431134898665632882e+01 diff --git a/docs/examples/core/intensityfit/npintensity.py b/docs/examples/core/intensityfit/npintensity.py new file mode 100644 index 0000000..464f56f --- /dev/null +++ b/docs/examples/core/intensityfit/npintensity.py @@ -0,0 +1,533 @@ +#!/usr/bin/env python +######################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2009 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. +# +######################################################################## +"""Example of using ProfileGenerators in FitContributions. + +This is an example of building a ProfileGenerator and using it in a +FitContribution in order to fit theoretical intensity data. ProfileGenerators +are used to organize profile calculators that require more information than can +be conveniently passed into a function call. The IntensityGenerator class is +an example of a ProfileGenerator that can be used by a FitContribution to help +generate a the profile. + +Instructions + +Run the example and note the last line of the output. It will be described in +the code. Then read through 'IntensityGenerator' class. This will motivate the +need for the ProfileGenerator class. Next read the 'make_recipe' code. This +will demonstrate how to use the generator, the structure container needed by +the generator and introduce new operations that can be used in a registered +equation. + +Extensions + +- The IntensityGenerator class uses the 'addParameterSet' method to associate + the structure adapter (DiffpyStructureParSet) with the generator. Most SrFit + classes have an 'addParameterSet' class and can store ParameterSet objects. + Grab the phase object from the IntensityGenerator and try to add it to other + objects used in the fit recipe. Create variables from the moved Parameters + rather than from the 'phase' that lives in the IntensityGenerator and see if + everything still refines. +""" + + +from pathlib import Path + +import numpy + +from diffpy.cmi.fit_tools import optimize_recipe +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, + ProfileGenerator, +) +from diffpy.srfit.structure.diffpyparset import DiffpyStructureParSet + +###### +# Example Code + + +class IntensityGenerator(ProfileGenerator): + """A class for calculating intensity using the Debye equation. + + Calculating intensity from a structure is difficult in general. This + class takes a diffpy.structure.Structure instance and from that + generates a theoretical intensity signal. Unlike the example in + gaussianrecipe.py, the intensity generator is not simple. It must + take a structure object and some Parameters, and from that generate + a signal. At the same time, the structure itself (the lattice, atom + positions, thermal parameters, etc.) needs to be refinable. Thus we + define this ProfileGenerator to help us interface which exposes the + Parameters required by the calculation and provides a way for a + FitContribution to perform that calculation. + + The purpose of a ProfileGenerator is to 1) provide a function that + generates a profile signal 2) organize the Parameters required for + the calculation + + This generator wraps the 'iofq' function defined below. Knowledge of + this function is not required for this example. + """ + + def __init__(self, name): + """Define our generator. + + In this example we will keep count of how many times the + calculation gets performed. The 'count' attribute will be used + to store the count. + """ + ProfileGenerator.__init__(self, name) + # Count the calls + self.count = 0 + return + + def setStructure(self, strufile): + """Set the structure used in the calculation. + + strufile -- The name of a structure file. A + diffpy.structure.Structure object will be created from + the file, and that object will be passed to the 'iofq' + function whenever it is called. + + This will create the refinement Parameters using the + DiffpyStructureParSet adapter from diffpy.srfit.structure.diffpyparset. + DiffpyStructureParSet is a ParameterSet object that organizes and gives + attribute access to Parameters and ParameterSets adapted from a diffpy + Structure object. The Parameters embedded in the DiffpyStructureParSet + are proxies for attributes of the diffpy.structure.Structure object + that is needed by the 'iofq' function. The Parameters will be + accessible by name under the 'phase' attribute of this generator, and + are organized hierarchically: + + phase + - lattice (retrieved with 'getLattice') + - a + - b + - c + - alpha + - beta + - gamma + - scatterers (retrieved with 'getScatterers') + - atom1 (the name depends on the element) + - x + - y + - z + - occ + - U11 + - U22 + - U33 + - U12 + - U13 + - U23 + - Uiso + - etc. + + The diffpy.structure.Structure instance is held within the + DiffpyStructureParSet as the 'stru' attribute. + """ + # Load the structure from file + from diffpy.structure import Structure + + stru = Structure() + stru.read(strufile) + + # Create a ParameterSet designed to interface with + # diffpy.structure.Structure objects that organizes the Parameter + # hierarchy. Note that the DiffpyStructureParSet holds a handle to the + # loaded structure that we use in the __call__ method below. + # + # We pass the diffpy.structure.Structure instance, and give the + # DiffpyStructureParSet the name "phase". + parset = DiffpyStructureParSet("phase", stru) + + # Put this ParameterSet in the ProfileGenerator. + self.addParameterSet(parset) + + return + + def __call__(self, q): + """Calculate the intensity. + + This ProfileGenerator will be used in a FitContribution that + will be optimized to fit some data. By the time this function + is evaluated, the diffpy.structure.Structure instance has been + updated by the optimizer via the DiffpyStructureParSet defined + in setStructure. Thus, we need only call iofq with the internal + structure object. + """ + self.count += 1 + print("iofq called", self.count) + return iofq(self.phase.stru, q) + + +# End class IntensityGenerator + + +def make_recipe(strufile, datname): + """Create a recipe that uses the IntensityGenerator. + + This will create a FitContribution that uses the IntensityGenerator, + associate this with a Profile, and use this to define a FitRecipe. + """ + + # The Profile + # Create a Profile. This will hold the experimental and calculated signal. + profile = Profile() + + # Load data and add it to the profile + x, y, u = profile.loadtxt(datname) + + # The ProfileGenerator + # Create an IntensityGenerator named "I". This will be the name we use to + # refer to the generator from within the FitContribution equation. We also + # need to load the model structure we're using. + generator = IntensityGenerator("I") + generator.setStructure(strufile) + + # The FitContribution + # Create a FitContribution, that will associate the Profile with the + # ProfileGenerator. The ProfileGenerator will be accessible as an + # attribute of the FitContribution by its name ("I"). We also want to tell + # the FitContribution to name the x-variable of the profile "q", so we can + # use it in equations with this name. + contribution = FitContribution("bucky") + contribution.addProfileGenerator(generator) + contribution.setProfile(profile, xname="q") + + # Now we're ready to define the fitting equation for the FitContribution. + # We need to modify the intensity calculation, and we'll do that from + # within the fitting equation for the sake of instruction. We want to + # modify the calculation in three ways. We want to scale it, add a + # polynomial background, and broaden the peaks. + # + # There is added benefit for defining these operations outside of the + # IntensityGenerator. By combining the different parts of the calculation + # within the fitting equation, the time-consuming iofq calculation is only + # performed when a structural Parameter is changed. If only non-structural + # parameters are changed, such as the background and broadening Parameters, + # then then previously computed iofq value will be used to compute the + # contribution equation. The benefit in this is very apparent when + # refining the recipe with the LM optimizer, which only changes two + # variables at a time most of the time. Note in the refinement output how + # many times the residual is calculated, versus how many times iofq is + # called when using the optimize_recipe function. + + # We will define the background as a string. + + bkgdstr = "b0 + b1*q + b2*q**2 + b3*q**3 + b4*q**4 + b5*q**5 + b6*q**6 +\ + b7*q**7 + b8*q**8 + b9*q**9" + + # This creates a callable equation named "bkgd" within the FitContribution, + # and turns the polynomial coefficients into Parameters. + contribution.registerStringFunction(bkgdstr, "bkgd") + + # We will create the broadening function that we need by creating a python + # function and registering it with the FitContribution. + pi = numpy.pi + exp = numpy.exp + + def gaussian(q, q0, width): + return ( + 1 + / (2 * pi * width**2) ** 0.5 + * exp(-0.5 * ((q - q0) / width) ** 2) + ) + + # This registers the python function and extracts the name and creates + # Parameters from the arguments. + contribution.registerFunction(gaussian) + + # Center the Gaussian so it is not truncated. + contribution.q0.value = x[len(x) // 2] + + # Now we can incorporate the scale and bkgd into our calculation. We also + # convolve the signal with the Gaussian to broaden it. Recall that we don't + # need to supply arguments to the registered functions unless we want to + # make changes to their input values. + contribution.setEquation("scale * convolve(I, gaussian) + bkgd") + + # Make the FitRecipe and add the FitContribution. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # Specify which parameters we want to refine. + recipe.addVar(contribution.b0, 0) + recipe.addVar(contribution.b1, 0) + recipe.addVar(contribution.b2, 0) + recipe.addVar(contribution.b3, 0) + recipe.addVar(contribution.b4, 0) + recipe.addVar(contribution.b5, 0) + recipe.addVar(contribution.b6, 0) + recipe.addVar(contribution.b7, 0) + recipe.addVar(contribution.b8, 0) + recipe.addVar(contribution.b9, 0) + + # We also want to adjust the scale and the convolution width + recipe.addVar(contribution.scale, 1) + recipe.addVar(contribution.width, 0.1) + + # We can also refine structural parameters. Here we extract the + # DiffpyStructureParSet from the intensity generator and use the parameters + # like we would any others. + phase = generator.phase + + # We want to allow for isotropic expansion, so we'll constrain the lattice + # parameters to the same value (the lattice is cubic). Note that we + # constrain to the "a" Parameter directly. In previous examples, we + # constrained to a Variable by name. This has the same effect. + lattice = phase.getLattice() + a = lattice.a + recipe.addVar(a) + recipe.constrain(lattice.b, a) + recipe.constrain(lattice.c, a) + # We want to refine the thermal parameters as well. We will add a new + # Variable that we call "Uiso" and constrain the atomic Uiso values to + # this. Note that we don't give Uiso an initial value. The initial value + # will be inferred from the following constraints. + Uiso = recipe.newVar("Uiso") + for atom in phase.getScatterers(): + recipe.constrain(atom.Uiso, Uiso) + + # Give the recipe away so it can be used! + return recipe + + +def main(): + + # Make the data and the recipe + strufile = str((Path(__file__).parent / "C60.stru").resolve()) + q = numpy.arange(1, 20, 0.05) + iq_path = str((Path(__file__).parent / "C60.iq").resolve()) + makeData(strufile, q, iq_path, 1.0, 100.68, 0.005, 0.13, 2) + + # Make the recipe + recipe = make_recipe(strufile, iq_path) + + # Optimize + optimize_recipe(recipe) + + # Generate and print the FitResults + res = FitResults(recipe) + # We want to see how much speed-up we get from bringing the scale and + # background outside of the intensity generator. Get the number of calls + # to the residual function from the FitRecipe, and the number of calls to + # 'iofq' from the IntensityGenerator. + rescount = recipe.fithooks[0].count + calcount = recipe.bucky.I.count + footer = "iofq called %i%% of the time" % int(100.0 * calcount / rescount) + res.printResults(footer=footer) + + # Plot! + plot_results(recipe) + + return + + +def plot_results(recipe): + """Plot the results contained within a refined FitRecipe.""" + + # All this should be pretty familiar by now. + q = recipe.bucky.profile.x + + Imeas = recipe.bucky.profile.y + Icalc = recipe.bucky.profile.ycalc + bkgd = recipe.bucky.evaluateEquation("bkgd") + diff = Imeas - Icalc + + import pylab + + pylab.plot(q, Imeas, "ob", label="I(Q) Data") + pylab.plot(q, Icalc, "r-", label="I(Q) Fit") + pylab.plot(q, diff, "g-", label="I(Q) diff") + pylab.plot(q, bkgd, "c-", label="Bkgd. Fit") + pylab.xlabel(r"$Q (\AA^{-1})$") + pylab.ylabel("Intensity (arb. units)") + pylab.legend(loc=1) + + pylab.show() + return + + +def iofq(S, q): + """Calculate I(Q) (X-ray) using the Debye Equation. + + I(Q) = 2 sum(i,j) f_i(Q) f_j(Q) sinc(rij Q) exp(-0.5 ssij Q**2) + (The exponential term is the Debye-Waller factor.) + + S -- A diffpy.structure.Structure instance. It is assumed that the + structure is that of an isolated scatterer. Periodic boundary + conditions are not applied. + q -- The q-points to calculate over. + + This uses cctbx for the calculation of the f_i if it is available, + otherwise f_i = 1. + """ + # The functions we need + sinc = numpy.sinc + exp = numpy.exp + pi = numpy.pi + + # The brute-force calculation is very slow. Thus we optimize a little bit. + + # The precision of distance measurements + deltad = 1e-6 + dmult = int(1 / deltad) + deltau = deltad**2 + umult = int(1 / deltau) + + pairdict = {} + elcount = {} + n = len(S) + for i in range(n): + + # count the number of each element + eli = S[i].element + m = elcount.get(eli, 0) + elcount[eli] = m + 1 + + for j in range(i + 1, n): + + elj = S[j].element + + # Get the pair + els = [eli, elj] + els.sort() + + # Get the distance to the desired precision + d = S.distance(i, j) + D = int(d * dmult) + + # Get the DW factor to the same precision + ss = S[i].Uisoequiv + S[j].Uisoequiv + SS = int(ss * umult) + + # Record the multiplicity of this pair + key = (els[0], els[1], D, SS) + mult = pairdict.get(key, 0) + pairdict[key] = mult + 1 + + # Now we can calculate IofQ from the pair dictionary. Making the dictionary + # first reduces the amount of calls to sinc and exp we have to make. + + # First we must cache the scattering factors + fdict = {} + for el in elcount: + fdict[el] = getXScatteringFactor(el, q) + + # Now we can compute I(Q) for the i != j pairs + y = 0 + x = q * deltad / pi + for key, mult in pairdict.items(): + eli = key[0] + elj = key[1] + fi = fdict[eli] + fj = fdict[elj] + D = key[2] + SS = key[3] + + # Note that numpy's sinc(x) = sin(x*pi)/(x*pi) + y += fi * fj * mult * sinc(x * D) * exp(-0.5 * SS * deltau * q**2) + + # We must multiply by 2 since we only counted j > i pairs. + y *= 2 + + # Now we must add in the i == j pairs. + for el, f in fdict.items(): + y += f**2 * elcount[el] + + # And that's it! + + return y + + +def getXScatteringFactor(el, q): + """Get the x-ray scattering factor for an element over the q range. + + If cctbx is not available, f(q) = 1 is used. + """ + try: + import cctbx.eltbx.xray_scattering as xray + + wk1995 = xray.wk1995(el) + g = wk1995.fetch() + # at_stol - at sin(theta)/lambda = Q/(4*pi) + f = numpy.asarray(map(g.at_stol, q / (4 * numpy.pi))) + return f + except ImportError: + return 1 + + +def makeData(strufile, q, datname, scale, a, Uiso, sig, bkgc, nl=1): + """Make some fake data and save it to file. + + Make some data to fit. This uses iofq to calculate an intensity curve, and + adds to it a background, broadens the peaks, and noise. + + strufile-- A filename holding the sample structure + q -- The q-range to calculate over. + datname -- The name of the file we're saving to. + scale -- The scale factor + a -- The lattice constant to use + Uiso -- The thermal factor for all atoms + sig -- The broadening factor + bkgc -- A parameter that gives minor control of the background. + nl -- Noise level (0, inf), default 1, larger -> less noise. + """ + + from diffpy.structure import Structure + + S = Structure() + S.read(strufile) + + # Set the lattice parameters + S.lattice.setLatPar(a, a, a) + + # Set a DW factor + for a in S: + a.Uisoequiv = Uiso + y = iofq(S, q) + + # We want to broaden the peaks as well. This simulates instrument effects. + q0 = q[len(q) // 2] + g = numpy.exp(-0.5 * ((q - q0) / sig) ** 2) + y = numpy.convolve(y, g, mode="same") / sum(g) + + # Add a polynomial background. + bkgd = (q + bkgc) ** 2 * (1.5 * max(q) - q) ** 5 + bkgd *= 0.2 * max(y) / max(bkgd) + + y += bkgd + + # Multiply by a scale factor + y *= scale + + # Calculate the uncertainty + u = (y / nl) ** 0.5 + + # And apply the noise + if nl > 0: + y = numpy.random.poisson(y * nl) / nl + + # Now save it + numpy.savetxt(datname, numpy.transpose([q, y, u])) + return + + +if __name__ == "__main__": + + main() + +# End of file diff --git a/docs/examples/core/intensityfit/npintensityII.py b/docs/examples/core/intensityfit/npintensityII.py new file mode 100644 index 0000000..32508c2 --- /dev/null +++ b/docs/examples/core/intensityfit/npintensityII.py @@ -0,0 +1,283 @@ +#!/usr/bin/env python +######################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2009 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. +# +######################################################################## +"""Example of extracting information from multiple data sets +simultaneously. + +This example builds on npintensitygenerator.py, and uses IntensityGenerator +from that example to build a recipe that simultaneously refines two data sets +generated from the same structure. + +Instructions + +Run the example and then read through the 'make_recipe' code. You will see how +to refine a single structure to two data sets. + +Extensions + +- In 'make_recipe' the fit contributions are identically configured except for + the profile. Factor out that configuration code and apply it in the + 'make_recipe' method. This will reduce the amount of code required to get the + job done, make it clearer what is being done and therefore reduce potential + mistakes in the code. This encapsulation of configuration workflow is the + first step towards writing a user interface. +""" +from pathlib import Path + +import numpy +from npintensity import IntensityGenerator, makeData + +from diffpy.cmi.fit_tools import optimize_recipe +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) + +###### +# Example Code + + +def make_recipe(strufile, datname1, datname2): + """Create a recipe that uses the IntensityGenerator. + + We will create two FitContributions that use the IntensityGenerator + from npintensitygenerator.py and associate each of these with a + Profile, and use this to define a FitRecipe. + + Both simulated data sets come from the same structure. We're going + to make two FitContributions that are identical, except for the + profile that is held in each. We're going to assure that the + structures are identical by using the same DiffpyStructureParSet + (which is generated by the IntensityGenerator when we load the + structure) in both generators. + """ + + # The Profiles + # Create two Profiles for the two FitContributions. + profile1 = Profile() + profile2 = Profile() + + # Load data into the Profiles + profile1.loadtxt(datname1) + x, y, u = profile2.loadtxt(datname2) + + # The ProfileGenerators + # Create two IntensityGenerators named "I". There will not be a name + # conflict, since the name is only meaningful within the FitContribution + # that holds the ProfileGenerator. Load the structure into one and make + # sure that the second ProfileGenerator is using the same + # DiffyStructureParSet. This will assure that both ProfileGenerators are + # using the exact same Parameters, and underlying Structure object in the + # calculation of the profile. + generator1 = IntensityGenerator("I") + generator1.setStructure(strufile) + generator2 = IntensityGenerator("I") + generator2.addParameterSet(generator1.phase) + + # The FitContributions + # Create the FitContributions. + contribution1 = FitContribution("bucky1") + contribution1.addProfileGenerator(generator1) + contribution1.setProfile(profile1, xname="q") + contribution2 = FitContribution("bucky2") + contribution2.addProfileGenerator(generator2) + contribution2.setProfile(profile2, xname="q") + + # Now we're ready to define the fitting equation for each FitContribution. + # The functions registered below will be independent, even though they take + # the same form and use the same Parameter names. By default, Parameters + # in different contributions are different Parameters even if they have the + # same names. FitContributions are isolated namespaces than only share + # information if you tell them to by using addParameter or addParameterSet. + bkgdstr = "b0 + b1*q + b2*q**2 + b3*q**3 + b4*q**4 + b5*q**5 + b6*q**6 +\ + b7*q**7 +b8*q**8 + b9*q**9" + + contribution1.registerStringFunction(bkgdstr, "bkgd") + contribution2.registerStringFunction(bkgdstr, "bkgd") + + # We will create the broadening function by registering a python function. + pi = numpy.pi + exp = numpy.exp + + def gaussian(q, q0, width): + return ( + 1 + / (2 * pi * width**2) ** 0.5 + * exp(-0.5 * ((q - q0) / width) ** 2) + ) + + contribution1.registerFunction(gaussian) + contribution2.registerFunction(gaussian) + # Center the gaussian + contribution1.q0.value = x[len(x) // 2] + contribution2.q0.value = x[len(x) // 2] + + # Now we can incorporate the scale and bkgd into our calculation. We also + # convolve the signal with the gaussian to broaden it. + contribution1.setEquation("scale * convolve(I, gaussian) + bkgd") + contribution2.setEquation("scale * convolve(I, gaussian) + bkgd") + + # Make a FitRecipe and associate the FitContributions. + recipe = FitRecipe() + recipe.addContribution(contribution1) + recipe.addContribution(contribution2) + + # Specify which Parameters we want to refine. We want to refine the + # background that we just defined in the FitContributions. We have to do + # this separately for each FitContribution. We tag the variables so it is + # easy to retrieve the background variables. + recipe.addVar(contribution1.b0, 0, name="b1_0", tag="bcoeffs1") + recipe.addVar(contribution1.b1, 0, name="b1_1", tag="bcoeffs1") + recipe.addVar(contribution1.b2, 0, name="b1_2", tag="bcoeffs1") + recipe.addVar(contribution1.b3, 0, name="b1_3", tag="bcoeffs1") + recipe.addVar(contribution1.b4, 0, name="b1_4", tag="bcoeffs1") + recipe.addVar(contribution1.b5, 0, name="b1_5", tag="bcoeffs1") + recipe.addVar(contribution1.b6, 0, name="b1_6", tag="bcoeffs1") + recipe.addVar(contribution1.b7, 0, name="b1_7", tag="bcoeffs1") + recipe.addVar(contribution1.b8, 0, name="b1_8", tag="bcoeffs1") + recipe.addVar(contribution1.b9, 0, name="b1_9", tag="bcoeffs1") + recipe.addVar(contribution2.b0, 0, name="b2_0", tag="bcoeffs2") + recipe.addVar(contribution2.b1, 0, name="b2_1", tag="bcoeffs2") + recipe.addVar(contribution2.b2, 0, name="b2_2", tag="bcoeffs2") + recipe.addVar(contribution2.b3, 0, name="b2_3", tag="bcoeffs2") + recipe.addVar(contribution2.b4, 0, name="b2_4", tag="bcoeffs2") + recipe.addVar(contribution2.b5, 0, name="b2_5", tag="bcoeffs2") + recipe.addVar(contribution2.b6, 0, name="b2_6", tag="bcoeffs2") + recipe.addVar(contribution2.b7, 0, name="b2_7", tag="bcoeffs2") + recipe.addVar(contribution2.b8, 0, name="b2_8", tag="bcoeffs2") + recipe.addVar(contribution2.b9, 0, name="b2_9", tag="bcoeffs2") + + # We also want to adjust the scale and the convolution width + recipe.addVar(contribution1.scale, 1, name="scale1") + recipe.addVar(contribution1.width, 0.1, name="width1") + recipe.addVar(contribution2.scale, 1, name="scale2") + recipe.addVar(contribution2.width, 0.1, name="width2") + + # We can also refine structural parameters. We only have to do this once, + # since each generator holds the same DiffpyStructureParSet. + phase = generator1.phase + lattice = phase.getLattice() + a = recipe.addVar(lattice.a) + # We want to allow for isotropic expansion, so we'll make constraints for + # that. + recipe.constrain(lattice.b, a) + recipe.constrain(lattice.c, a) + # We want to refine the thermal parameters as well. We will add a new + # variable that we call "Uiso" and constrain the atomic Uiso values to + # this. Note that we don't give Uiso an initial value. The initial value + # will be inferred from the subsequent constraints. + Uiso = recipe.newVar("Uiso") + for atom in phase.getScatterers(): + recipe.constrain(atom.Uiso, Uiso) + + # Give the recipe away so it can be used! + return recipe + + +def plot_results(recipe): + """Plot the results contained within a refined FitRecipe.""" + + # plotting song and dance + q = recipe.bucky1.profile.x + + # Plot this for fun. + I1 = recipe.bucky1.profile.y + Icalc1 = recipe.bucky1.profile.ycalc + bkgd1 = recipe.bucky1.evaluateEquation("bkgd") + diff1 = I1 - Icalc1 + I2 = recipe.bucky2.profile.y + Icalc2 = recipe.bucky2.profile.ycalc + bkgd2 = recipe.bucky2.evaluateEquation("bkgd") + diff2 = I2 - Icalc2 + offset = 1.2 * max(I2) * numpy.ones_like(I2) + I1 += offset + Icalc1 += offset + bkgd1 += offset + diff1 += offset + + import pylab + + pylab.subplot(2, 1, 1) + pylab.plot(q, I1, "bo", label="I1(Q) Data") + pylab.plot(q, Icalc1, "r-", label="I1(Q) Fit") + pylab.plot(q, diff1, "g-", label="I1(Q) diff") + pylab.plot(q, bkgd1, "c-", label="Bkgd1 Fit") + pylab.legend(loc=1) + + pylab.subplot(2, 1, 2) + pylab.plot(q, I2, "bo", label="I2(Q) Data") + pylab.plot(q, Icalc2, "r-", label="I2(Q) Fit") + pylab.plot(q, diff2, "g-", label="I2(Q) diff") + pylab.plot(q, bkgd2, "c-", label="Bkgd2 Fit") + pylab.xlabel(r"$Q (\AA^{-1})$") + pylab.ylabel("Intensity (arb. units)") + pylab.legend(loc=1) + + pylab.show() + return + + +def main(): + + # Make two different data sets, each from the same structure, but with + # different scale, noise, broadening and background. + strufile = str((Path(__file__).parent / "C60.stru").resolve()) + q = numpy.arange(1, 20, 0.05) + iq1_path = str((Path(__file__).parent / "C60_1.iq").resolve()) + iq2_path = str((Path(__file__).parent / "C60_2.iq").resolve()) + q = numpy.arange(1, 20, 0.05) + makeData(strufile, q, iq1_path, 8.1, 101.68, 0.008, 0.12, 2, 0.01) + makeData(strufile, q, iq2_path, 3.2, 101.68, 0.02, 0.003, 0, 1) + + # Make the recipe + recipe = make_recipe(strufile, iq1_path, iq2_path) + + # Optimize + # Since the backgrounds have a large effect on the profile, we will refine + # them first, but do so separately. + # To refine the background from the first contribution, we will fix + # all other parameters and give the second contribution no weight in the + # fit. + recipe.fix("all") + recipe.free("bcoeffs1") + recipe.setWeight(recipe.bucky2, 0) + optimize_recipe(recipe) + # Now do the same for the second background + recipe.fix("all") + recipe.free("bcoeffs1") + recipe.setWeight(recipe.bucky2, 1) + recipe.setWeight(recipe.bucky1, 0) + optimize_recipe(recipe) + # Now refine everything with the structure parameters included + recipe.free("all") + recipe.setWeight(recipe.bucky1, 1) + optimize_recipe(recipe) + + # Generate and print the FitResults + res = FitResults(recipe) + res.printResults() + + # Plot! + plot_results(recipe) + + return + + +if __name__ == "__main__": + + main() + +# End of file diff --git a/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py b/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py index 1a4a298..4e4a651 100644 --- a/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py +++ b/docs/examples/core/linefit/SrFit-demo-constraints-restraints.py @@ -1,5 +1,3 @@ -from __future__ import print_function - import matplotlib.pyplot as plt import numpy as np from matplotlib.pyplot import plot, title diff --git a/docs/examples/core/readme/README b/docs/examples/core/readme/README new file mode 100644 index 0000000..d1ccafa --- /dev/null +++ b/docs/examples/core/readme/README @@ -0,0 +1,63 @@ +## Purpose + +These example scripts are intended to help users get acquainted with the +SrFit programming interface. + +A secondary purpose of these tutorials is to generate interest in SrFit. By +reading through the examples we hope that you are inspired to think of exciting +new ways to get the most out of your scientific data. If you think SrFit can +help you with that, please feel free to contact us through the DiffPy website. + +http://www.diffpy.org + +## Overview + +Three things are required for optimization: a function that generates a +quantity to be minimized, variables that can be used to manipulate that +function and an algorithm that can drive the function output to a smaller value +by steering the variables. For scientific purposes, the quantity to be +minimized is the disagreement between a measured profile and a theoretical +profile. The scientific understanding of the system under consideration partly +determines the suitability of the theoretical profile generator and the +scientific relevance of the variables used to drive it. + +The purpose of SrFit is to give users the means to combine known information +about a system of interest in order to extract scientifically relevant +quantities, and thus understanding from it. Various experimental procedures and +theoretical calculations may be needed to gain the desired understanding of the +system. SrFit helps users combine these views of the system in a coherent and +consistent manner. + +To achieve this purpose, SrFit provides: + +1. a function to be optimized (the residual) given one or more measured + profiles, one or more profile generators and variables to be steered by an + optimizer. +2. constraints and restraints that encapsulate known information about the + system. +3. a clearly defined programming interface that developers can use to add their + own profile generators, thereby enabling the combination of more views of a + system. +4. an equation building interface that allows users to tweak profile generators + when scientific understanding of a system is more advanced than the existing + software. + +The examples described below will go into detail about each of these points. + +## Examples + +The following examples can be copied using diffpy.cmi command-line interface. +Additionally, the are contained in the _docs/examples/_ directory of the +SrFit source distribution. They can be downloaded from +http://dev.danse.us/packages/srfit_examples-alpha9.zip + +For each example, start by running the example by typing in the command line :: + + python example.py + +where _example.py_ represents the example file. The output will show on screen +and a plot window will display. Once you've studied the output and plot, close +the plot window and open the example file. In the file there will be a +description of what the script is doing and the purpose of the example. By +reading through the example, you will be introduced to the SrFit programming +interface. diff --git a/docs/examples/pdf/nanoparticle-fit/CdS.cif b/docs/examples/pdf/nanoparticle-fit/CdS.cif new file mode 100644 index 0000000..34fa965 --- /dev/null +++ b/docs/examples/pdf/nanoparticle-fit/CdS.cif @@ -0,0 +1,69 @@ +data_1011054 +_chemical_name_systematic 'Cadmium sulfide - $-alpha' +_chemical_name_mineral 'Greenockite' +_chemical_compound_source 'synthetic' +_chemical_formula_structural 'Cd S' +_chemical_formula_sum 'Cd S' +_publ_section_title +; +Ueber die Kristallstruktur des $-alpha- und $-beta Cd S, sowie des +Wurtzits. +; +loop_ +_publ_author_name + 'Ulrich, F' + 'Zachariasen, W' +_journal_name_full +; +Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, +Kristallchemie (-144,1977) +; +_journal_coden_ASTM ZEKGAX +_journal_volume 62 +_journal_year 1925 +_journal_page_first 260 +_journal_page_last 273 +_cell_length_a 4.15 +_cell_length_b 4.15 +_cell_length_c 6.737 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 100.5 +_cell_formula_units_Z 2 +_exptl_crystal_density_meas 4.82 +_symmetry_space_group_name_H-M 'P 63 m c' +_symmetry_Int_Tables_number 186 +_symmetry_cell_setting hexagonal +loop_ +_symmetry_equiv_pos_as_xyz + 'x,y,z' + '-y,x-y,z' + 'y-x,-x,z' + '-y,-x,z' + 'y-x,y,z' + 'x,x-y,z' + '-x,-y,1/2+z' + 'y,y-x,1/2+z' + 'x-y,x,1/2+z' + 'y,x,1/2+z' + 'x-y,-y,1/2+z' + '-x,y-x,1/2+z' +loop_ +_atom_type_symbol +_atom_type_oxidation_number + Cd2+ 2.000 + S2- -2.000 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +_atom_site_attached_hydrogens +_atom_site_calc_flag + Cd1 Cd 2 b 0.33333 0.66667 0. 1. 0 d + S1 S 2 b 0.33333 0.66667 0.375 1. 0 d diff --git a/docs/examples/pdf/nanoparticle-fit/CdS_ZnS_nano.gr b/docs/examples/pdf/nanoparticle-fit/CdS_ZnS_nano.gr new file mode 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-0.000276377 +74.97 -0.000125954 +74.98 9.85549e-06 +74.99 0.000126422 +75 0.000222558 diff --git a/docs/examples/pdf/nanoparticle-fit/ZnS.cif b/docs/examples/pdf/nanoparticle-fit/ZnS.cif new file mode 100644 index 0000000..0bdb8bc --- /dev/null +++ b/docs/examples/pdf/nanoparticle-fit/ZnS.cif @@ -0,0 +1,65 @@ +#------------------------------------------------------------------------------ +#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ +#$Revision: 176465 $ +#$URL: svn://www.crystallography.net/cod/cif/9/00/88/9008878.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/. The original data for this entry +# were provided the American Mineralogist Crystal Structure Database, +# http://rruff.geo.arizona.edu/AMS/amcsd.php +# +# The file may be used within the scientific community so long as +# proper attribution is given to the journal article from which the +# data were obtained. +# +data_9008878 +loop_ +_publ_author_name +'Wyckoff, R. W. G.' +_publ_section_title +; + Second edition. Interscience Publishers, New York, New York + Note: wurtzite structure +; +_journal_name_full 'Crystal Structures' +_journal_page_first 85 +_journal_page_last 237 +_journal_volume 1 +_journal_year 1963 +_chemical_formula_sum 'S Zn' +_chemical_name_mineral Wurtzite-2H +_space_group_IT_number 186 +_symmetry_space_group_name_Hall 'P 6c -2c' +_symmetry_space_group_name_H-M 'P 63 m c' +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_length_a 3.811 +_cell_length_b 3.811 +_cell_length_c 6.234 +_cell_volume 78.411 +_exptl_crystal_density_diffrn 4.128 +_cod_original_formula_sum 'Zn S' +_cod_database_code 9008878 +loop_ +_symmetry_equiv_pos_as_xyz +x,y,z +-x,-x+y,1/2+z +x-y,x,1/2+z +-y,-x,z +-y,x-y,z +x-y,-y,1/2+z +-x,-y,1/2+z +x,x-y,z +-x+y,-x,z +y,x,1/2+z +y,-x+y,1/2+z +-x+y,y,z +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Zn 0.33333 0.66667 0.00000 +S 0.33333 0.66667 0.38500 diff --git a/docs/examples/pdf/nanoparticle-fit/coreshellnp.py b/docs/examples/pdf/nanoparticle-fit/coreshellnp.py new file mode 100644 index 0000000..64da70a --- /dev/null +++ b/docs/examples/pdf/nanoparticle-fit/coreshellnp.py @@ -0,0 +1,196 @@ +#!/usr/bin/env python +######################################################################## +# +# diffpy.srfit by DANSE Diffraction group +# Simon J. L. Billinge +# (c) 2011 The Trustees of Columbia University +# in the City of New York. All rights reserved. +# +# File coded by: Chris Farrow, Peng Tian +# +# See AUTHORS.txt for a list of people who contributed. +# See LICENSE_DANSE.txt for license information. +# +######################################################################## +"""Refine the structure of a core-shell nanoparticle. + +This applies the characteristic function formalism described in +nppdfcrystal.py to the case of a spherical core-shell nanoparticle. The +modeling approach we use is to refine the core and shell as two +different phases, each with an appropriate characteristic function. +""" + +from pathlib import Path + +import matplotlib.pyplot as plt +from pyobjcryst import loadCrystal +from scipy.optimize import leastsq + +from diffpy.cmi.fit_tools import plot_results +from diffpy.srfit.fitbase import ( + FitContribution, + FitRecipe, + FitResults, + Profile, +) +from diffpy.srfit.pdf import PDFGenerator, PDFParser + +# Example Code + + +def make_recipe(stru1, stru2, datname): + """Create a fitting recipe for crystalline PDF data.""" + + # The Profile + profile = Profile() + + # Load data and add it to the profile + parser = PDFParser() + parser.parseFile(datname) + profile.loadParsedData(parser) + profile.setCalculationRange(xmin=1.5, xmax=45, dx=0.1) + + # The ProfileGenerator + # In order to fit the core and shell phases simultaneously, we must use two + # PDFGenerators. + # + # The generator for the CdS core. We call it "G_CdS" and will use this name + # later when we set the fitting equation in the FitContribution. + generator_cds = PDFGenerator("G_CdS") + generator_cds.setStructure(stru1) + generator_cds.setQmax(26) + generator_cds.qdamp.value = 0.0396 + # The generator for the ZnS shell. We call it "G_ZnS". + generator_zns = PDFGenerator("G_ZnS") + generator_zns.setStructure(stru2) + generator_zns.setQmax(26) + generator_zns.qdamp.value = 0.0396 + + # The FitContribution + # Add both generators and the profile to the FitContribution. + contribution = FitContribution("cdszns") + contribution.addProfileGenerator(generator_cds) + contribution.addProfileGenerator(generator_zns) + contribution.setProfile(profile, xname="r") + + # Set up the characteristic functions. We use a spherical CF for the core + # and a spherical shell CF for the shell. Since this is set up as two + # phases, we implicitly assume that the core-shell correlations contribute + # very little to the PDF. + from diffpy.srfit.pdf.characteristicfunctions import shellCF, sphericalCF + + contribution.registerFunction(sphericalCF, name="f_CdS") + contribution.registerFunction(shellCF, name="f_ZnS") + + # Write the fitting equation. We want to sum the PDFs from each phase and + # multiply it by a scaling factor. + contribution.setEquation("scale * (f_CdS * G_CdS + f_ZnS * G_ZnS)") + + # Make the FitRecipe and add the FitContribution. + recipe = FitRecipe() + recipe.addContribution(contribution) + + # Vary the inner radius and thickness of the shell. Constrain the core + # diameter to twice the shell radius. + recipe.addVar(contribution.radius, 15) + recipe.addVar(contribution.thickness, 11) + recipe.constrain(contribution.psize, "2 * radius") + + # Configure the fit variables + # Start by configuring the scale factor and resolution factors. + # We want the sum of the phase scale factors to be 1. + recipe.newVar("scale_CdS", 0.7) + recipe.constrain(generator_cds.scale, "scale_CdS") + recipe.constrain(generator_zns.scale, "1 - scale_CdS") + # We also want the resolution factor to be the same on each. + + # Vary the global scale as well. + recipe.addVar(contribution.scale, 0.3) + + # Now we can configure the structural parameters. We tag the different + # structural variables so we can easily turn them on and off in the + # subsequent refinement. + phase_cds = generator_cds.phase + for par in phase_cds.sgpars.latpars: + recipe.addVar(par, name=par.name + "_cds", tag="lat") + for par in phase_cds.sgpars.adppars: + recipe.addVar(par, 1, name=par.name + "_cds", tag="adp") + recipe.addVar(phase_cds.sgpars.xyzpars.z_1, name="z_1_cds", tag="xyz") + # Since we know these have stacking disorder, constrain the B33 adps for + # each atom type. + recipe.constrain("B33_1_cds", "B33_0_cds") + recipe.addVar(generator_cds.delta2, name="delta2_cds", value=5) + + phase_zns = generator_zns.phase + for par in phase_zns.sgpars.latpars: + recipe.addVar(par, name=par.name + "_zns", tag="lat") + for par in phase_zns.sgpars.adppars: + recipe.addVar(par, 1, name=par.name + "_zns", tag="adp") + recipe.addVar(phase_zns.sgpars.xyzpars.z_1, name="z_1_zns", tag="xyz") + recipe.constrain("B33_1_zns", "B33_0_zns") + recipe.addVar(generator_zns.delta2, name="delta2_zns", value=2.5) + + # Give the recipe away so it can be used! + return recipe + + +def main(): + """Set up and refine the recipe.""" + + # Make the data and the recipe + base_path = Path(__file__).parent + cdsciffile = base_path / "CdS.cif" + znsciffile = base_path / "ZnS.cif" + data = base_path / "CdS_ZnS_nano.gr" + + # Make the recipe + stru1 = loadCrystal(cdsciffile) + stru2 = loadCrystal(znsciffile) + recipe = make_recipe(stru1, stru2, data) + + recipe.fithooks[0].verbose = 3 + # Optimize - we do this in steps to help convergence + recipe.fix("all") + + # Start with the lattice parameters. In make_recipe, these were tagged with + # "lat". Here is how we use that. + recipe.free("lat") + leastsq(recipe.residual, recipe.values, maxfev=50) + + # Now the scale and phase fraction. + recipe.free("scale", "scale_CdS") + leastsq(recipe.residual, recipe.values, maxfev=50) + + # The ADPs. + recipe.free("adp") + leastsq(recipe.residual, recipe.values, maxfev=100) + + # The delta2 parameters. + recipe.free("delta2_cds", "delta2_zns") + leastsq(recipe.residual, recipe.values, maxfev=50) + + # The shape parameters. + recipe.free("radius", "thickness") + leastsq(recipe.residual, recipe.values, maxfev=50) + + # The positional parameters. + recipe.free("xyz") + leastsq(recipe.residual, recipe.values) + + # Generate and print the FitResults + res = FitResults(recipe) + res.printResults() + + # Plot! + r = recipe.cdszns.profile.x + g = recipe.cdszns.profile.y + gcalc = recipe.cdszns.profile.ycalc + plot_results(r, g, gcalc) + plt.show() + return + + +if __name__ == "__main__": + main() + +# End of file diff --git a/docs/source/api/diffpy.cmi.rst b/docs/source/api/diffpy.cmi.rst index 9365832..bd41f2c 100644 --- a/docs/source/api/diffpy.cmi.rst +++ b/docs/source/api/diffpy.cmi.rst @@ -43,6 +43,14 @@ diffpy.cmi.installer module :undoc-members: :show-inheritance: +diffpy.cmi.fit_tools module +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.cmi.fit_tools + :members: + :undoc-members: + :show-inheritance: + diffpy.cmi.cli module ^^^^^^^^^^^^^^^^^^^^^ diff --git a/docs/source/tutorials/core.rst b/docs/source/tutorials/core.rst index 7afaf42..62da432 100644 --- a/docs/source/tutorials/core.rst +++ b/docs/source/tutorials/core.rst @@ -6,4 +6,8 @@ To copy an example to your current working directory, use the command ``cmi copy Available Examples ------------------ +- debye-waller +- gaussianfit +- intensityfit - linefit +- readme diff --git a/docs/source/writing-script.rst b/docs/source/writing-script.rst index 4b92ace..568aae8 100644 --- a/docs/source/writing-script.rst +++ b/docs/source/writing-script.rst @@ -423,3 +423,22 @@ Words of Encouragement Remember, all the computer knows how to do is minimize a value. It has no understanding of the physical meaning of the parameters. That is why we need smart people like yourself to guide the fitting process! + +What's Next? +------------ + +Now that you have a basic understanding of how to write a script using ``diffpy.cmi``, +you can explore more advanced examples such as fitting a gaussian (``gaussianfit`` example) or fitting intensity (``intensityfit`` example) data with ``diffpy.cmi``. +To see available examples, run + +.. code-block:: bash + + cmi info examples + +To copy an example to your current working directory, use the command + +.. code-block:: bash + + cmi copy + +Happy fitting! diff --git a/news/srfit_examples.rst b/news/srfit_examples.rst new file mode 100644 index 0000000..e45189a --- /dev/null +++ b/news/srfit_examples.rst @@ -0,0 +1,23 @@ +**Added:** + +* Add ``diffpy.srfit`` examples to ``core`` pack. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/cmi/fit_tools.py b/src/diffpy/cmi/fit_tools.py new file mode 100644 index 0000000..ff8920d --- /dev/null +++ b/src/diffpy/cmi/fit_tools.py @@ -0,0 +1,91 @@ +import matplotlib.pyplot as plt +import numpy as np +import scipy.optimize as opt + +try: + from bg_mpl_stylesheets.styles import all_styles + + plt.style.use(all_styles["bg-style"]) +except ImportError: + pass + +optimizers = { + "leastsq": opt.leastsq, +} + + +def optimize_recipe(recipe, optimizer: str = "leastsq", **kwargs): + """Optimize the recipe using any selected SciPy optimizer. + + minimize the residuals (`FitRecipe().residual`) of a FitRecipe by + using a SciPy optimization function. + + Parameters + ---------- + recipe : FitRecipe + The FitRecipe to be optimized. + optimizer : str, optional + The SciPy optimizer to use. Options are: + 'leastsq', 'least_squares', 'minimize'. Default is 'leastsq'. + **kwargs + Additional keyword arguments to pass to the optimizer. + """ + if optimizer not in optimizers: + raise ValueError( + f"Unknown optimizer '{optimizer}'. " + f"Choose from {list(optimizers.keys())}" + ) + + function = optimizers[optimizer] + x0 = recipe.getValues() + residuals = recipe.residual + if optimizer == "leastsq": + print("Optimizing using scipy.optimize.leastsq") + function(residuals, x0, **kwargs) + return + + +def plot_results(x, yobs, ycalc, difference_offset=None): + """Plot the results contained within a refined FitRecipe. + + Parameters + ---------- + x : array-like + The independent variable. + yobs : array-like + The observed/experimental data. + ycalc : array-like + The calculated/fitted data. + difference_offset : int or float, optional + The y-axis offset for the difference curve. If None, defaults to + -0.8 * max(yobs). + """ + if difference_offset is None: + difference_offset = -0.8 * max(yobs) * np.ones_like(yobs) + else: + difference_offset = difference_offset * np.ones_like(yobs) + + diff = yobs - ycalc + difference_offset + ls = "None" + marker = "o" + ms = 5 + mew = 0.5 + mfc = "None" + plt.plot( + x, + yobs, + ls=ls, + marker=marker, + ms=ms, + mew=mew, + mfc=mfc, + label="data", + ) + plt.plot(x, ycalc, label="calculated") + plt.plot(x, diff, label="diff") + plt.plot(x, difference_offset, lw=1.0, c="black") + plt.xlabel(r"$r (\AA)$") + plt.ylabel(r"$G (\AA^{-2})$") + plt.legend() + plt.show() + return