provide info in doc and write an example page

doc/source/examples.rst

@@ -0,0 +1,152 @@
+.. _examples:
+
+Examples
+########
+
+Welcome! This guide offers several examples to help you effectively utilize this package.
+
+Files needed:
+
+    1. :download:`Ni-xray.gr <examples/Ni-xray.gr>` - experimental X-ray PDF data
+    2. :download:`Ni.stru <examples/Ni.stru>` - Ni f.c.c. structure in PDFfit format
+
+======================================
+Example 1: Calculate PDF of FCC nickel
+======================================
+
+The first example shows how to calculates the PDF for FCC nickel and saves the resulting data to a file and plot it using matplotlib.
+
+1. Imports the PdfFit class from the diffpy.pdffit2 module::
+
+    from diffpy.pdffit2 import PdfFit
+
+2. Create a PDF calculator object and assigned to the variable ``P``. Make sure the ``Ni.stru`` file is in the same directory as the script and you've cd to the directory, load structure file. Then allocate and configure PDF calculation and run the calculation::
+
+    # create new PDF calculator object
+    P = PdfFit()
+
+    # load structure file in PDFFIT or DISCUS format
+    P.read_struct("Ni.stru")
+
+    radiation_type = "X"  # x-rays
+    qmax = 30.0  # Q-cutoff used in PDF calculation in 1/A
+    qdamp = 0.01  # instrument Q-resolution factor, responsible for PDF decay
+    rmin = 0.01  # minimum r-value
+    rmax = 30.0  # maximum r-value
+    npts = 3000  # number of points in the r-grid
+
+    # allocate and configure PDF calculation
+    P.alloc(radiation_type, qmax, qdamp, rmin, rmax, npts)
+    P.calc()
+
+3. Save the refined result::
+
+    P.save_pdf(1, "Ni_calculation.cgr")
+
+4. We can also plot it using matplotlib::
+
+    import matplotlib.pyplot as plt
+
+    # obtain list of r-points and corresponding G values
+    r = P.getR()
+    G = P.getpdf_fit()
+
+    plt.plot(r, G)
+    plt.xlabel("r (Å)")
+    plt.ylabel("G (Å$^{-2}$)")
+    plt.title("x-ray PDF of nickel simulated at Qmax = %g" % qmax)
+
+    # display plot window, this must be the last command in the script
+    plt.show()
+
+The scripts can be downloaded :download:`here <examples/Ni_calculation.py>`. 
+
+=======================================
+Example 2: Performing simple refinement
+=======================================
+
+The second example shows how to perform simple refinement of Ni structure to the experimental x-ray PDF. The example uses the same data files as the first example.
+
+1. Imports the PdfFit class from the diffpy.pdffit2 module::
+
+    from diffpy.pdffit2 import PdfFit
+
+2. Create a PDF calculator object and assigned to the variable ``pf``. Load experimental x-ray PDF data and nickel structure file::
+
+    # Create new PDF calculator object.
+    pf = PdfFit()
+
+    # Load experimental x-ray PDF data
+    qmax = 30.0  # Q-cutoff used in PDF calculation in 1/A
+    qdamp = 0.01  # instrument Q-resolution factor, responsible for PDF decay
+    pf.read_data("Ni-xray.gr", "X", qmax, qdamp)
+
+    # Load nickel structure, must be in PDFFIT or DISCUS format
+    pf.read_struct("Ni.stru")
+
+3. Configure refinement and refine::
+
+    # Refine lattice parameters a, b, c.
+    # Make them all equal to parameter @1.
+    pf.constrain(pf.lat(1), "@1")
+    pf.constrain(pf.lat(2), "@1")
+    pf.constrain(pf.lat(3), "@1")
+    # set initial value of parameter @1
+    pf.setpar(1, pf.lat(1))
+
+    # Refine phase scale factor.  Right side can have formulas.
+    pf.constrain("pscale", "@20 * 2")
+    pf.setpar(20, pf.getvar(pf.pscale) / 2.0)
+
+    # Refine PDF damping due to instrument Q-resolution.
+    # Left side can be also passed as a reference to PdfFit object
+    pf.constrain(pf.qdamp, "@21")
+    pf.setpar(21, 0.03)
+
+    # Refine sharpening factor for correlated motion of close atoms.
+    pf.constrain(pf.delta2, 22)
+    pf.setpar(22, 0.0003)
+
+    # Set all temperature factors isotropic and equal to @4
+    for idx in range(1, 5):
+        pf.constrain(pf.u11(idx), "@4")
+        pf.constrain(pf.u22(idx), "@4")
+        pf.constrain(pf.u33(idx), "@4")
+    pf.setpar(4, pf.u11(1))
+
+    # Refine all parameters
+    pf.pdfrange(1, 1.5, 19.99)
+    pf.refine()
+
+4. Save the refined result::
+
+    pf.save_pdf(1, "Ni_refinement.fgr")
+    pf.save_struct(1, "Ni_refinement.rstr")
+    pf.save_res("Ni_refinement.res")
+
+5. We can also plot it using matplotlib::
+
+    import matplotlib.pyplot as plt
+    import numpy
+
+    # obtain data from PdfFit calculator object
+    r = pf.getR()
+    Gobs = pf.getpdf_obs()
+    Gfit = pf.getpdf_fit()
+
+    # calculate difference curve
+    Gdiff = numpy.array(Gobs) - numpy.array(Gfit)
+    Gdiff_baseline = -10
+
+    plt.plot(r, Gobs, "ko")
+    plt.plot(r, Gfit, "b-")
+    plt.plot(r, Gdiff + Gdiff_baseline, "r-")
+
+    plt.xlabel("r (Å)")
+    plt.ylabel("G (Å$^{-2}$)")
+    plt.title("Fit of nickel to x-ray experimental PDF")
+
+    # display plot window, this must be the last command in the script
+    plt.show()
+
+The scripts can be downloaded :download:`here <examples/Ni_refinement.py>`.

doc/examples/Ni_plot_pdf.py → doc/source/examples/Ni_calculation.py

@@ -1,19 +1,23 @@
 #!/usr/bin/env python
 # -*- coding: utf-8 -*-
 
-"""Calculate PDF of FCC nickel and plot it using matplotlib.
+"""Calculate PDF of FCC nickel. Save data to Ni_calculation.cgr and plot it using matplotlib.
 """
 
-import pylab
+import matplotlib.pyplot as plt
 
 from diffpy.pdffit2 import PdfFit
 
 # create new PDF calculator object
 P = PdfFit()
 
+# Load data ------------------------------------------------------------------
+
 # load structure file in PDFFIT or DISCUS format
 P.read_struct("Ni.stru")
 
+# Configure calculation ------------------------------------------------------
+
 radiation_type = "X"  # x-rays
 qmax = 30.0  # Q-cutoff used in PDF calculation in 1/A
 qdamp = 0.01  # instrument Q-resolution factor, responsible for PDF decay
@@ -23,17 +27,25 @@
 
 # allocate and configure PDF calculation
 P.alloc(radiation_type, qmax, qdamp, rmin, rmax, npts)
+
+# Calculate -------------------------------------------------------------------
+
 P.calc()
 
+# Save results ---------------------------------------------------------------
+
+P.save_pdf(1, "Ni_calculation.cgr")
+
+# Plot results ---------------------------------------------------------------
+
 # obtain list of r-points and corresponding G values
 r = P.getR()
 G = P.getpdf_fit()
 
-# pylab is matplotlib interface with MATLAB-like plotting commands
-pylab.plot(r, G)
-pylab.xlabel("r (Å)")
-pylab.ylabel("G (Å$^{-2}$)")
-pylab.title("x-ray PDF of nickel simulated at Qmax = %g" % qmax)
+plt.plot(r, G)
+plt.xlabel("r (Å)")
+plt.ylabel("G (Å$^{-2}$)")
+plt.title("x-ray PDF of nickel simulated at Qmax = %g" % qmax)
 
 # display plot window, this must be the last command in the script
-pylab.show()
+plt.show()

doc/examples/Ni_refinement.py → doc/source/examples/Ni_refinement.py

@@ -5,7 +5,8 @@
 Save fitted curve, refined structure and results summary.
 """
 
-import pylab
+import matplotlib.pyplot as plt
+import numpy
 
 from diffpy.pdffit2 import PdfFit
 
@@ -65,24 +66,22 @@
 
 # Plot results ---------------------------------------------------------------
 
-# pylab is matplotlib interface with MATLAB-like plotting commands
 # obtain data from PdfFit calculator object
 r = pf.getR()
 Gobs = pf.getpdf_obs()
 Gfit = pf.getpdf_fit()
 
-# calculate difference curve, with pylab arrays it can be done
-# without for loop
-Gdiff = pylab.array(Gobs) - pylab.array(Gfit)
+# calculate difference curve
+Gdiff = numpy.array(Gobs) - numpy.array(Gfit)
 Gdiff_baseline = -10
 
-pylab.plot(r, Gobs, "ko")
-pylab.plot(r, Gfit, "b-")
-pylab.plot(r, Gdiff + Gdiff_baseline, "r-")
+plt.plot(r, Gobs, "ko")
+plt.plot(r, Gfit, "b-")
+plt.plot(r, Gdiff + Gdiff_baseline, "r-")
 
-pylab.xlabel("r (Å)")
-pylab.ylabel("G (Å$^{-2}$)")
-pylab.title("Fit of nickel to x-ray experimental PDF")
+plt.xlabel("r (Å)")
+plt.ylabel("G (Å$^{-2}$)")
+plt.title("Fit of nickel to x-ray experimental PDF")
 
 # display plot window, this must be the last command in the script
-pylab.show()
+plt.show()

doc/source/index.rst

@@ -4,21 +4,60 @@
 
 .. |title| replace:: diffpy.pdffit2 documentation
 
-diffpy.pdffit2 - PDFfit2 - real space structure refinement program..
+diffpy.pdffit2 - PDFfit2 - real space structure refinement program.
 
 | Software version |release|.
 | Last updated |today|.
 
+The diffpy.pdffit2 package provides functions for calculation and
+refinement of atomic Pair Distribution Function (PDF) from crystal
+structure model.  It is used as a computational engine by PDFgui. All
+refinements possible in PDFgui can be done with diffpy.pdffit2,
+although less conveniently and with a fair knowledge of Python.
+The package includes an extension for the interactive `IPython
+<http://ipython.org>`_ shell, which tries to mimic the old PDFFIT
+program.  To start IPython with this extension and also with plotting
+functions enabled, use ::
+
+   ipython --ext=diffpy.pdffit2.ipy_ext --pylab
+
+The IPython extension is suitable for interactive use, however
+refinement scripts should be preferably written as a standard
+Python code.  This is more reliable and needs only a few extra
+statements.
+
 =======
 Authors
 =======
 
-diffpy.pdffit2 is developed by Billinge Group
-and its community contributors.
+This code was derived from the first PDFFIT program by Thomas Proffen.
+The sources were converted to C++ by Jacques Bloch and then extensively hacked,
+extended and purged from most glaring bugs by Chris Farrow and Pavol Juhas.
+This code is currently maintained as part of the DiffPy project to create
+python modules for structure investigations from diffraction data.
+
+The DiffPy team is located in the Billinge-group at the Applied Physics
+and Applied Mathematics Department of the Columbia University in New York.
+Previous significant contributors to this code were
+
+   Pavol Juhas,  Chris Farrow, Jacques Bloch, Wenduo Zhou
 
 For a detailed list of contributors see
 https://github.com/diffpy/diffpy.pdffit2/graphs/contributors.
 
+
+=========
+Reference
+=========
+
+If you use this program for a scientific research that leads to publication, 
+we ask that you acknowledge use of the program by citing the following paper 
+in your publication:
+
+   C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin, J. Bloch, Th. Proffen
+   and S. J. L. Billinge, PDFfit2 and PDFgui: computer programs for studying nanostructure
+   in crystals (https://stacks.iop.org/0953-8984/19/335219), *J. Phys.: Condens. Matter*, 19, 335219 (2007)
+
 ============
 Installation
 ============
@@ -34,6 +73,7 @@ Table of contents
 
    license
    release
+   examples
    Package API <api/diffpy.pdffit2>
 
 =======