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31 changes: 0 additions & 31 deletions docs/source/api/diffpy.srreal.example_package.rst

This file was deleted.

141 changes: 131 additions & 10 deletions docs/source/api/diffpy.srreal.rst
Original file line number Diff line number Diff line change
Expand Up @@ -10,21 +10,142 @@
:undoc-members:
:show-inheritance:

Subpackages
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There is only one folder devutils inside src/diffpy/srreal. But in diffpy.structure, this folder is not in the src folder. Do we want to build an API page for this package?

-----------

.. toctree::
diffpy.srreal.example_package

Submodules
----------

|module|
--------
diffpy.srreal.atomradiitable module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.atomradiitable
:members:
:undoc-members:
:show-inheritance:


diffpy.srreal.attributes module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.attributes
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.bondcalculator module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.bondcalculator
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.bvparameterstable module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.bvparameterstable
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.bvscalculator module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.bvscalculator
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.eventticker module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.eventticker
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.overlapcalculator module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.overlapcalculator
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.overlapcalculator module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.overlapcalculator
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.pairquantity module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.pairquantity
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.parallel module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.parallel
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.pdfbaseline module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.pdfbaseline
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.pdfcalculator module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.pdfcalculator
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.pdfenvelope module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.pdfenvelope
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.peakprofile module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.peakprofile
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.peakwidthmodel module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.peakwidthmodel
:members:
:undoc-members:
:show-inheritance:

diffpy.srreal.scatteringfactortable module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.scatteringfactortable
:members:
:undoc-members:
:show-inheritance:

.. |module| replace:: diffpy.srreal.example_submodule module
diffpy.srreal.sfaverage module
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. automodule:: diffpy.srreal.example_submodule
.. automodule:: diffpy.srreal.sfaverage
:members:
:undoc-members:
:show-inheritance:
22 changes: 20 additions & 2 deletions docs/source/examples.rst
Original file line number Diff line number Diff line change
@@ -1,4 +1,22 @@
.. _examples:
.. _developers-guide-examples:

===================
Examples
########
===================

.. This creates the links from the filenames within README to pages.
.. _compareC60PDFs_objcryst.py: examples/compareC60PDFs_objcryst.html
.. _compareC60PDFs.py: examples/compareC60PDFs.html
.. _distanceprinter.py: examples/distanceprinter.html
.. _parallelPDF.py: examples/parallelPDF.html


Files
-----

.. toctree::

examples/compareC60PDFs_objcryst.rst
examples/compareC60PDFs.rst
examples/distanceprinter.rst
examples/parallelPDF.rst
7 changes: 7 additions & 0 deletions docs/source/examples/compareC60PDFs.rst
Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
.. _compareC60PDFs.rst:

==========================
compareC60PDFs.py
==========================

.. literalinclude:: ../../examples/compareC60PDFs.py
7 changes: 7 additions & 0 deletions docs/source/examples/compareC60PDFs_objcryst.rst
Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
.. _compareC60PDFs_objcryst.py:

==========================
compareC60PDFs_ObjCryst.py
==========================

.. literalinclude:: ../../examples/compareC60PDFs_objcryst.py
7 changes: 7 additions & 0 deletions docs/source/examples/distanceprinter.rst
Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
.. _distanceprinter.py:

===========================
distanceprinter.py
===========================

.. literalinclude:: ../../examples/distanceprinter.py
7 changes: 7 additions & 0 deletions docs/source/examples/parallelPDF.rst
Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
.. _parallelPDF.py:

===========================
parallelPDF.py
===========================

.. literalinclude:: ../../examples/parallelPDF.py
23 changes: 23 additions & 0 deletions news/fix-docstring.rst
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@@ -0,0 +1,23 @@
**Added:**

* No news added: Fix documentation rendering.

**Changed:**

* <news item>

**Deprecated:**

* <news item>

**Removed:**

* <news item>

**Fixed:**

* <news item>

**Security:**

* <news item>
5 changes: 4 additions & 1 deletion src/diffpy/srreal/atomradiitable.py
Original file line number Diff line number Diff line change
Expand Up @@ -35,7 +35,10 @@ class CovalentRadiiTable(AtomRadiiTable):
def _standardLookup(self, smbl):
"""Return covalent atom radius in Angstroms.

smbl -- string symbol of an element
Attributes
----------
smbl
string symbol of an element

Return float. Raise ValueError for unknown element symbol.
"""
Expand Down
10 changes: 7 additions & 3 deletions src/diffpy/srreal/bondcalculator.py
Original file line number Diff line number Diff line change
Expand Up @@ -58,9 +58,13 @@ def _init_kwargs(self, **kwargs):
def _call_kwargs(self, structure=None, **kwargs):
"""Return sorted bond distances in the specified structure.

structure -- structure to be evaluated, an instance of diffpy Structure
or pyobjcryst Crystal. Reuse the last structure when None.
kwargs -- optional parameter settings for this calculator
Attributes
----------
structure
structure to be evaluated, an instance of diffpy Structure
or pyobjcryst Crystal. Reuse the last structure when None.
kwargs
optional parameter settings for this calculator

Return a sorted numpy array.
"""
Expand Down
10 changes: 7 additions & 3 deletions src/diffpy/srreal/bvscalculator.py
Original file line number Diff line number Diff line change
Expand Up @@ -75,9 +75,13 @@ def _init_kwargs(self, **kwargs):
def _call_kwargs(self, structure=None, **kwargs):
"""Return bond valence sums at each atom site in the structure.

structure -- structure to be evaluated, an instance of diffpy Structure
or pyobjcryst Crystal. Reuse the last structure when None.
kwargs -- optional parameter settings for this calculator
Attributes
----------
structure
structure to be evaluated, an instance of diffpy Structure
or pyobjcryst Crystal. Reuse the last structure when None.
kwargs
optional parameter settings for this calculator

Return an array of calculated valence sums.
See valences for the expected values.
Expand Down
51 changes: 36 additions & 15 deletions src/diffpy/srreal/devutils/tunePeakPrecision.py
Original file line number Diff line number Diff line change
Expand Up @@ -54,7 +54,10 @@
def Gpdffit2(qmax):
"""Calculate reference nickel PDF using diffpy.pdffit2.

qmax -- vawevector cutoff value in 1/A
Attributes
----------
qmax
vawevector cutoff value in 1/A

Return numpy array of (r, g).
"""
Expand All @@ -70,9 +73,13 @@ def Gpdffit2(qmax):
def Gsrreal(qmax, peakprecision=None):
"""Calculate nickel PDF using PDFCalculator from diffpy.srreal.

qmax -- vawevector cutoff value in 1/A
peakprecision -- precision factor affecting peak cutoff,
keep at default value when None.
Attributes
----------
qmax
vawevector cutoff value in 1/A
peakprecision
precision factor affecting peak cutoff,
keep at default value when None.

Return numpy array of (r, g).
"""
Expand All @@ -91,19 +98,30 @@ def Gsrreal(qmax, peakprecision=None):
def comparePDFCalculators(qmax, peakprecision=None):
"""Compare Ni PDF calculations with pdffit2 and PDFCalculator.

qmax -- vawevector cutoff value in 1/A
peakprecision -- precision factor affecting peak cutoff,
keep at default value when None.
Attributes
----------
qmax
vawevector cutoff value in 1/A
peakprecision
precision factor affecting peak cutoff,
keep at default value when None.

Return a dictionary of benchmark results with the following keys:

qmax -- vawevector cutoff value
peakprecision -- actual peak precision used in PDFCalculator
r -- common r-grid for the PDF arrays
g0, g1 -- calculated PDF curves from pdffit2 and PDFCalculator
gdiff -- PDF difference equal (g0 - g1)
grmsd -- root mean square value of PDF curves difference
t0, t1 -- CPU times used by pdffit2 and PDFCalculator calls
Attributes
----------
qmax
vawevector cutoff value
peakprecision
actual peak precision used in PDFCalculator
r
common r-grid for the PDF arrays
g0, g1 -- calculated PDF curves from pdffit2 and PDFCalculator
gdiff
PDF difference equal (g0 - g1)
grmsd
root mean square value of PDF curves difference
t0, t1 -- CPU times used by pdffit2 and PDFCalculator calls
"""
rv = {}
rv["qmax"] = qmax
Expand Down Expand Up @@ -147,7 +165,10 @@ def processCommandLineArguments():
def plotComparison(cmpdata):
"""Plot comparison of PDF curves.

cmpdata -- dictionary returned from comparePDFCalculators
Attributes
----------
cmpdata
dictionary returned from comparePDFCalculators

No return value.
"""
Expand Down
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