diff --git a/.github/workflows/build-wheel-release-upload.yml b/.github/workflows/build-wheel-release-upload.yml index 8b2ffb5a..4da6379d 100644 --- a/.github/workflows/build-wheel-release-upload.yml +++ b/.github/workflows/build-wheel-release-upload.yml @@ -10,7 +10,7 @@ jobs: release: uses: Billingegroup/release-scripts/.github/workflows/_build-wheel-release-upload.yml@v0 with: - project: diffpy.pdfmorph + project: diffpy.morph secrets: PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }} PAT_TOKEN: ${{ secrets.PAT_TOKEN }} diff --git a/.github/workflows/check-news-item.yml b/.github/workflows/check-news-item.yml index dafd7755..d672d34d 100644 --- a/.github/workflows/check-news-item.yml +++ b/.github/workflows/check-news-item.yml @@ -9,4 +9,4 @@ jobs: check-news-item: uses: Billingegroup/release-scripts/.github/workflows/_check-news-item.yml@v0 with: - project: diffpy.pdfmorph + project: diffpy.morph diff --git a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml index 59f0f59a..4a5af435 100644 --- a/.github/workflows/matrix-and-codecov-on-merge-to-main.yml +++ b/.github/workflows/matrix-and-codecov-on-merge-to-main.yml @@ -14,7 +14,7 @@ jobs: matrix-coverage: uses: Billingegroup/release-scripts/.github/workflows/_matrix-and-codecov-on-merge-to-main.yml@v0 with: - project: diffpy.pdfmorph + project: diffpy.morph c_extension: false headless: false secrets: diff --git a/.github/workflows/tests-on-pr.yml b/.github/workflows/tests-on-pr.yml index bcedfab8..8d0a909f 100644 --- a/.github/workflows/tests-on-pr.yml +++ b/.github/workflows/tests-on-pr.yml @@ -11,7 +11,7 @@ jobs: tests-on-pr: uses: Billingegroup/release-scripts/.github/workflows/_tests-on-pr.yml@v0 with: - project: diffpy.pdfmorph + project: diffpy.morph c_extension: false headless: false secrets: diff --git a/AUTHORS.rst b/AUTHORS.rst index dfff1afe..f7aca6d3 100644 --- a/AUTHORS.rst +++ b/AUTHORS.rst @@ -7,4 +7,4 @@ Contributors ------------ For a list of contributors, visit -https://github.com/diffpy/diffpy.pdfmorph/graphs/contributors +https://github.com/diffpy/diffpy.morph/graphs/contributors diff --git a/README.rst b/README.rst index 5f196b39..4c54d9b6 100644 --- a/README.rst +++ b/README.rst @@ -1,8 +1,8 @@ -|Icon| `diffpy.pdfmorph `_ -==================================================================== +|Icon| `diffpy.morph `_ +============================================================== .. |Icon| image:: https://avatars.githubusercontent.com/diffpy - :target: https://diffpy.github.io/diffpy.pdfmorph + :target: https://diffpy.github.io/diffpy.morph :height: 100px |PyPi| |Forge| |PythonVersion| |PR| @@ -12,29 +12,29 @@ .. |Black| image:: https://img.shields.io/badge/code_style-black-black :target: https://github.com/psf/black -.. |CI| image:: https://github.com/diffpy/diffpy.pdfmorph/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg - :target: https://github.com/diffpy/diffpy.pdfmorph/actions/workflows/matrix-and-codecov-on-merge-to-main.yml +.. |CI| image:: https://github.com/diffpy/diffpy.morph/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg + :target: https://github.com/diffpy/diffpy.morph/actions/workflows/matrix-and-codecov-on-merge-to-main.yml -.. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.pdfmorph/branch/main/graph/badge.svg - :target: https://codecov.io/gh/diffpy/diffpy.pdfmorph +.. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.morph/branch/main/graph/badge.svg + :target: https://codecov.io/gh/diffpy/diffpy.morph -.. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.pdfmorph - :target: https://anaconda.org/conda-forge/diffpy.pdfmorph +.. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.morph + :target: https://anaconda.org/conda-forge/diffpy.morph .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff -.. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.pdfmorph - :target: https://pypi.org/project/diffpy.pdfmorph/ +.. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.morph + :target: https://pypi.org/project/diffpy.morph/ -.. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.pdfmorph - :target: https://pypi.org/project/diffpy.pdfmorph/ +.. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.morph + :target: https://pypi.org/project/diffpy.morph/ .. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue - :target: https://github.com/diffpy/diffpy.pdfmorph/issues + :target: https://github.com/diffpy/diffpy.morph/issues Tools for manipulating and comparing PDF profiles -PDFmorph is a Python software package designed to increase the insight +``diffpy.morph`` is a Python software package designed to increase the insight researchers can obtain from measured atomic pair distribution functions (PDFs) in a model-independent way. The program was designed to help a researcher answer the question: "Has my material undergone a phase @@ -44,42 +44,42 @@ One approach is to compare the two PDFs in a plot and view the difference curve underneath. However, significant signal can be seen in the difference curve from benign effects such as thermal expansion (peak shifts) and increased thermal motion (peak broadening) or a change in -scale due to differences in incident flux, for example. PDFmorph will +scale due to differences in incident flux, for example. ``diffpy.morph`` will do its best to correct for these benign effects before computing and plotting the difference curve. One measured PDF (typically that collected at higher temperature) is identified as the target PDF and the second PDF is then morphed by "stretching" (changing the r-axis to simulate a uniform lattice expansion), "smearing" (broadening peaks through a uniform convolution to simulate increased thermal motion), and "scaling" -(self-explanatory). PDFmorph will vary the amplitude of the morphing +(self-explanatory). ``diffpy.morph`` will vary the amplitude of the morphing transformations to obtain the best fit between the morphed and the target PDFs, then plot them on top of each other with the difference plotted below. There are also a few other morphing transformations in the program. -Finally, we note that PDFmorph should work on other spectra that are not +Finally, we note that ``diffpy.morph`` should work on other spectra that are not PDFs, though it has not been extensively tested beyond the PDF. -For more information about the diffpy.pdfmorph library, please consult our `online documentation `_. +For more information about the diffpy.morph library, please consult our `online documentation `_. Citation -------- -If you use diffpy.pdfmorph in a scientific publication, we would like you to cite this package as +If you use diffpy.morph in a scientific publication, we would like you to cite this package as - diffpy.pdfmorph Package, https://github.com/diffpy/diffpy.pdfmorph + diffpy.morph Package, https://github.com/diffpy/diffpy.morph REQUIREMENTS ------------------------------------------------------------------------ -PDFmorph is currently run from the command line, which requires opening +``diffpy.morph`` is currently run from the command line, which requires opening and typing into a terminal window or Windows command prompt. It is recommended that you consult online resources and become somewhat -familiar before using PDFmorph. +familiar before using ``diffpy.morph``. -PDFmorph can be run with Python 3.10 or higher. It makes use of several third party +``diffpy.morph`` can be run with Python 3.10 or higher. It makes use of several third party libraries that you'll need to run the app and its components. * `NumPy` - library for scientific computing with Python @@ -102,29 +102,29 @@ To add "conda-forge" to the conda channels, run the following in a terminal. :: conda config --add channels conda-forge We want to install our packages in a suitable conda environment. -The following creates and activates a new environment named ``diffpy.pdfmorph_env`` :: +The following creates and activates a new environment named ``diffpy.morph_env`` :: - conda create -n diffpy.pdfmorph_env diffpy.pdfmorph - conda activate diffpy.pdfmorph_env + conda create -n diffpy.morph_env diffpy.morph + conda activate diffpy.morph_env To confirm that the installation was successful, type:: - python -c "import diffpy.pdfmorph; print(diffpy.pdfmorph.__version__)" + python -c "import diffpy.morph; print(diffpy.morph.__version__)" The output should print the latest version displayed on the badges above. If the above does not work, you can use ``pip`` to download and install the latest release from `Python Package Index `_. -To install using ``pip`` into your ``diffpy.pdfmorph_env`` environment, we will also have to install dependencies :: +To install using ``pip`` into your ``diffpy.morph_env`` environment, we will also have to install dependencies :: - pip install -r https://raw.githubusercontent.com/diffpy/diffpy.pdfmorph/main/requirements/pip.txt + pip install -r https://raw.githubusercontent.com/diffpy/diffpy.morph/main/requirements/pip.txt and then install the package :: - pip install diffpy.pdfmorph + pip install diffpy.morph If you prefer to install from sources, after installing the dependencies, obtain the source archive from -`GitHub `_. Once installed, ``cd`` into your ``diffpy.pdfmorph`` directory +`GitHub `_. Once installed, ``cd`` into your ``diffpy.morph`` directory and run the following :: pip install . @@ -132,32 +132,32 @@ and run the following :: Getting Started --------------- -You may consult our `online documentation `_ for tutorials and API references. +You may consult our `online documentation `_ for tutorials and API references. -USING PDFmorph ------------------------------------------------------------------------- +USING diffpy.morph +------------------ For detailed instructions and full tutorial, consult the user manual -on our `website `. +on our `website `. -Once the required software, including PDFmorph is all installed, open +Once the required software, including ``diffpy.morph`` is all installed, open up a terminal and check installation has worked properly by running :: - source activate pdfmorph_env #if the environment isn't already active - pdfmorph -h #get some helpful information - pdfmorph --version + source activate diffpy.morph_env #if the environment isn't already active + diffpy.morph -h #get some helpful information + diffpy.morph --version If installed correctly, this last command should return the version -of PDFmorph that you have installed on your system. To begin using -PDFmorph, run a command like :: +of ``diffpy.morph`` that you have installed on your system. To begin using +``diffpy.morph``, run a command like :: - pdfmorph + diffpy.morph where both PDFs file are text files which contain PDF data, such as ``.gr`` or ``.cgr`` files that are produced by ``PDFgetX2``, ``PDFgetX3``, or ``PDFgui``. Though some file extensions other than ``.gr`` or ``.cgr``, but with the same content structure, have been shown to work with -PDFmorph, it is recommended to stick with ``.gr`` files. +``diffpy.morph``, it is recommended to stick with ``.gr`` files. Enjoy! @@ -165,16 +165,16 @@ Enjoy! Support and Contribute ---------------------- -`Diffpy user group `_ is the discussion forum for general questions and discussions about the use of diffpy.pdfmorph. Please join the diffpy.pdfmorph users community by joining the Google group. The diffpy.pdfmorph project welcomes your expertise and enthusiasm! +`Diffpy user group `_ is the discussion forum for general questions and discussions about the use of diffpy.morph. Please join the diffpy.morph users community by joining the Google group. The diffpy.morph project welcomes your expertise and enthusiasm! -If you see a bug or want to request a feature, please `report it as an issue `_ and/or `submit a fix as a PR `_. You can also post it to the `Diffpy user group `_. +If you see a bug or want to request a feature, please `report it as an issue `_ and/or `submit a fix as a PR `_. You can also post it to the `Diffpy user group `_. -Feel free to fork the project and contribute. To install diffpy.pdfmorph +Feel free to fork the project and contribute. To install diffpy.morph in a development mode, with its sources being directly used by Python rather than copied to a package directory, use the following in the root directory :: - pip install -e . + pip install -e . To ensure code quality and to prevent accidental commits into the default branch, please set up the use of our pre-commit hooks. @@ -190,9 +190,9 @@ trying to commit again. Improvements and fixes are always appreciated. -Before contributing, please read our `Code of Conduct `_. +Before contributing, please read our `Code of Conduct `_. Contact ------- -For more information on diffpy.pdfmorph please visit the project `web-page `_ or email Prof. Simon Billinge at sb2896@columbia.edu. +For more information on diffpy.morph please visit the project `web-page `_ or email Prof. Simon Billinge at sb2896@columbia.edu. diff --git a/TUTORIAL.rst b/TUTORIAL.rst index 74e897c9..433c301a 100644 --- a/TUTORIAL.rst +++ b/TUTORIAL.rst @@ -1,7 +1,7 @@ -PDFmorph Tutorial -################# +diffpy.morph Tutorial +##################### -Welcome! This will be a quick tutorial to accquaint users with PDFmorph +Welcome! This will be a quick tutorial to accquaint users with ``diffpy.morph`` and some of what it can do. As we described in the README and installation instructions, please make @@ -11,23 +11,23 @@ before using this application. Before you've started this tutorial, please ensure that you've installed all necessary software and dependencies. -Basic PDFmorph Workflow ------------------------ +Basic diffpy.morph Workflow +--------------------------- 1. Open your Terminal or Command Prompt. - 2. It it's not active already, activate your PDFmorph-equipped + 2. It it's not active already, activate your ``diffpy.morph``-equipped conda environment by typing in :: - source activate + source activate - on Linux or ``activate `` on Windows. + on Linux or ``activate `` on Windows. * If you need to list your available conda environments, run the command ``conda info --envs`` or ``conda env list`` - * Run the ``pdfmorph --help`` command and read over the + * Run the ``diffpy.morph --help`` command and read over the info on that page for a brief overview of some of what we will explore in this tutorial. @@ -52,31 +52,31 @@ Basic PDFmorph Workflow those generated by the `PDFgui `_ program. - 4. First, we will run the PDFmorph application without any morphing + 4. First, we will run the ``diffpy.morph`` application without any morphing and only using one PDF. Type the following command into your Command Line :: - pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_01.gr + diffpy.morph darkSub_rh20_C_01.gr darkSub_rh20_C_01.gr This should produce two PDF curves which are congruent, resulting in a flat green line underneath them. - 5. Now, we will see PDFmorph run with two different PDFs and no + 5. Now, we will see ``diffpy.morph`` run with two different PDFs and no morphing. Type the following command into your command line :: - pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr Without morphing, the difference Rw = 0.407. This indicates that the two PDFs vary drastically. - * While running the ``pdfmorph`` command, it is important + * While running the ``diffpy.morph`` command, it is important to remember that the first PDF file argument you provide (in this case, ``darkSub_rh20_C_01.gr``) is the PDF which will get morphed, while the second PDF file argument you provide (here, ``darkSub_rh20_C_44.gr``) is the PDF which acts as the model and does not get morphed. Hereinafter, we will refer to the first PDF argument as the "morph" - and the second as the "target", as the PDFmorph display + and the second as the "target", as the ``diffpy.morph`` display does. 6. Now, we will start the morphing process, which requires us to @@ -84,30 +84,30 @@ Basic PDFmorph Workflow and stretch, separately. We will start with the scaling factor. Begin by typing the command :: - pdfmorph --scale=2 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=2 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr Now, the difference Rw = 1.457, a significant increase from our value previously. We must modify our initial value for the scaling factor and do so until we see a reduction in the difference Rw from the unmorphed value. Type :: - pdfmorph --scale=0.9 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.9 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr The difference Rw is now 0.351, lower than our unmorphed - example's value. To see PDFmorph optimize the scale factor, + example's value. To see ``diffpy.morph`` optimize the scale factor, simply drop ``-a`` from the command and type :: - pdfmorph --scale=0.9 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.9 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr - PDFmorph, given a reasonable initial guess, will use find the + ``diffpy.morph``, given a reasonable initial guess, will use find the optimal value for each morphing feature. Here, we see that - PDFmorph displays ``scale = 0.799025`` in the command prompt, + ``diffpy.morph`` displays ``scale = 0.799025`` in the command prompt, meaning that it has found this to be the most optimal value for the scale factor. The difference Rw = 0.330, indicating a better fit than our reasonable initial guess. * It is the choice of the user whether or not to run values - before removing ``-a`` when analyzing data with PDFmorph. + before removing ``-a`` when analyzing data with ``diffpy.morph``. By including it, you allow the possibility to move towards convergence before allowing the program to optimize by removing it; when including it, you may reach a highly @@ -118,10 +118,10 @@ Basic PDFmorph Workflow 7. Now, we will examine the Gaussian smearing factor. We provide an initial guess by typing :: - pdfmorph --scale=0.8 --smear=0.5 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.8 --smear=0.5 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr And viewing the results. We've tailored our scale factor to be - close to the value given by PDFmorph, but see that the difference + close to the value given by ``diffpy.morph``, but see that the difference Rw has increased substantially due to our smear value. One approach, as described above, is to remove the ``-a`` from the above command and run it again. @@ -135,7 +135,7 @@ Basic PDFmorph Workflow an effect, we restrict the ``rmin`` and ``rmax`` values to reflect relevant data range by typing :: - pdfmorph --scale=0.8 --smear=0.5 --rmin=1.5 --rmax=30 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.8 --smear=0.5 --rmin=1.5 --rmax=30 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr Now, we see that the difference Rw = 0.204 and that the optimized ``smear=-0.084138``. @@ -151,7 +151,7 @@ Basic PDFmorph Workflow 8. Finally, we will examine the stretch factor. Provide an initial guess by typing :: - pdfmorph --scale=0.8 --smear=-0.08 --stretch=0.5 --rmin=1.5 --rmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.8 --smear=-0.08 --stretch=0.5 --rmin=1.5 --rmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr And noting that the difference has increased. Before continuing, see if you can see which direction (higher or lower) our initial @@ -160,7 +160,7 @@ Basic PDFmorph Workflow If you cannot, type :: - pdfmorph --scale=0.8 --smear=-0.08 --stretch=0.005 --rmin=1.5 --rmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.8 --smear=-0.08 --stretch=0.005 --rmin=1.5 --rmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr to observe decreased difference and then remove ``-a`` to see the optimized ``--stretch=0.001762``. We have now reached @@ -174,8 +174,8 @@ Basic PDFmorph Workflow Enjoy the software! -.. Additional PDFmorph Functionality/Exploration -.. --------------------------------------------- +.. Additional diffpy.morph Functionality/Exploration +.. ------------------------------------------------- .. TODO include undoped PDF example, phase changed PDFs, and nano/non-nano PDFs diff --git a/doc/Makefile b/doc/Makefile index cb041d35..4dac79b8 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -6,7 +6,7 @@ SPHINXOPTS = SPHINXBUILD = sphinx-build PAPER = BUILDDIR = build -BASENAME = $(subst .,,$(subst $() $(),,diffpy.pdfmorph)) +BASENAME = $(subst .,,$(subst $() $(),,diffpy.morph)) # User-friendly check for sphinx-build ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1) diff --git a/doc/manual/Makefile b/doc/manual/Makefile deleted file mode 100644 index d0c3cbf1..00000000 --- a/doc/manual/Makefile +++ /dev/null @@ -1,20 +0,0 @@ -# Minimal makefile for Sphinx documentation -# - -# You can set these variables from the command line, and also -# from the environment for the first two. -SPHINXOPTS ?= -SPHINXBUILD ?= sphinx-build -SOURCEDIR = source -BUILDDIR = build - -# Put it first so that "make" without argument is like "make help". -help: - @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) - -.PHONY: help Makefile - -# Catch-all target: route all unknown targets to Sphinx using the new -# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). -%: Makefile - @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) diff --git a/doc/manual/acknowledgements.texinfo b/doc/manual/acknowledgements.texinfo deleted file mode 100644 index e45bf5f9..00000000 --- a/doc/manual/acknowledgements.texinfo +++ /dev/null @@ -1,15 +0,0 @@ -The PDFmorph app was developed by the Billinge group at Columbia University. -The examples in the tutorial part of the manual were made possible by data -collected by Soham Banerjee at Brookhaven National Laboratory, -Benjamin Frandsen during his PhD at Columbia University, -and Long Yang from Tonji University. - -The DiffPy development team is the set of all contributors to DiffPy projects. -Each member of the development team maintains copyright on their individual -contributions to the code base. For a detailed contribution history of -@code{PDFmorph}, see the git logs at @url{https://github.com/diffpy/diffpy.pdfmorph}. - -For more information about the application, please visit -@url{https://www.diffpy.org/diffpy.pdfmorph}. -Report any bugs to diffpy-users@@googlegroups.com or submit -an issue to @url{https://github.com/diffpy/diffpy.pdfmorph/issues}. diff --git a/doc/manual/disclaimer.texinfo b/doc/manual/disclaimer.texinfo deleted file mode 100644 index 107d2b55..00000000 --- a/doc/manual/disclaimer.texinfo +++ /dev/null @@ -1,10 +0,0 @@ -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND -ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED -WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE -DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE -FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL -DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR -SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER -CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, -OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE -OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. diff --git a/doc/manual/images/aspirin_smear.png b/doc/manual/images/aspirin_smear.png deleted file mode 100644 index 6cd276ed..00000000 Binary files a/doc/manual/images/aspirin_smear.png and /dev/null differ diff --git a/doc/manual/images/aspirin_stretch.png b/doc/manual/images/aspirin_stretch.png deleted file mode 100644 index 929279ea..00000000 Binary files a/doc/manual/images/aspirin_stretch.png and /dev/null differ diff --git a/doc/manual/images/ex_tutorial_download.png 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b/doc/manual/images/ex_tutorial_stretch.png deleted file mode 100644 index 6e8181ee..00000000 Binary files a/doc/manual/images/ex_tutorial_stretch.png and /dev/null differ diff --git a/doc/manual/images/morph_ex1.png b/doc/manual/images/morph_ex1.png deleted file mode 100644 index 76b59b3d..00000000 Binary files a/doc/manual/images/morph_ex1.png and /dev/null differ diff --git a/doc/manual/images/morph_ex2.png b/doc/manual/images/morph_ex2.png deleted file mode 100644 index 9149390c..00000000 Binary files a/doc/manual/images/morph_ex2.png and /dev/null differ diff --git a/doc/manual/images/nacl_example.agr b/doc/manual/images/nacl_example.agr deleted file mode 100644 index 95f6b17b..00000000 --- a/doc/manual/images/nacl_example.agr +++ /dev/null @@ -1,67934 +0,0 @@ -# Grace project file -# -@version 50122 -@page size 792, 612 -@page scroll 5% -@page inout 5% -@link page off -@map font 28 to "AvantGarde-Book", "AvantGarde-Book" -@map font 8 to "Courier", "Courier" -@map font 10 to 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a/doc/manual/images/nacl_example.xcf and /dev/null differ diff --git a/doc/manual/images/pdfmorph_example.agr b/doc/manual/images/pdfmorph_example.agr deleted file mode 100644 index aee5838a..00000000 --- a/doc/manual/images/pdfmorph_example.agr +++ /dev/null @@ -1,2312 +0,0 @@ -# Grace project file -# -@version 50122 -@page size 792, 612 -@page scroll 5% -@page inout 5% -@link page off -@map font 28 to "AvantGarde-Book", "AvantGarde-Book" -@map font 8 to "Courier", "Courier" -@map font 10 to "Courier-Bold", "Courier-Bold" -@map font 11 to "Courier-BoldOblique", "Courier-BoldOblique" -@map font 9 to "Courier-Oblique", "Courier-Oblique" -@map font 4 to "Helvetica", "Helvetica" -@map font 6 to "Helvetica-Bold", "Helvetica-Bold" -@map font 7 to "Helvetica-BoldOblique", "Helvetica-BoldOblique" -@map font 15 to "Helvetica-Narrow", "Helvetica-Narrow" -@map font 16 to "Helvetica-Narrow-Bold", "Helvetica-Narrow-Bold" -@map font 17 to "Helvetica-Narrow-BoldOblique", 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a/doc/manual/images/qs_tutorial_download.png and /dev/null differ diff --git a/doc/manual/make.bat b/doc/manual/make.bat deleted file mode 100644 index 9534b018..00000000 --- a/doc/manual/make.bat +++ /dev/null @@ -1,35 +0,0 @@ -@ECHO OFF - -pushd %~dp0 - -REM Command file for Sphinx documentation - -if "%SPHINXBUILD%" == "" ( - set SPHINXBUILD=sphinx-build -) -set SOURCEDIR=source -set BUILDDIR=build - -if "%1" == "" goto help - -%SPHINXBUILD% >NUL 2>NUL -if errorlevel 9009 ( - echo. - echo.The 'sphinx-build' command was not found. Make sure you have Sphinx - echo.installed, then set the SPHINXBUILD environment variable to point - echo.to the full path of the 'sphinx-build' executable. Alternatively you - echo.may add the Sphinx directory to PATH. - echo. - echo.If you don't have Sphinx installed, grab it from - echo.http://sphinx-doc.org/ - exit /b 1 -) - -%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% -goto end - -:help -%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% - -:end -popd diff --git a/doc/manual/pdfmorph.texinfo b/doc/manual/pdfmorph.texinfo deleted file mode 100644 index e8d7b3a5..00000000 --- a/doc/manual/pdfmorph.texinfo +++ /dev/null @@ -1,1090 +0,0 @@ -\input texinfo @c -*-texinfo-*- - -@documentencoding UTF-8 - -@ifnottex -@macro smallskip{} -@vskip 6pt -@end macro - -@macro medskip{} -@vskip 12pt -@end macro - -@macro bigskip{} -@vskip 24pt -@end macro -@end ifnottex - -@macro EquationMark{} -@html - -@end html -@end macro - -@macro ScreenShot{f,ext} -@center @image{\f\, 5.5in,,\ext\} -@end macro - -@macro ReleaseDate{} -June 2024 -@end macro - -@exampleindent 2 - -@c start of header -@setfilename pdfmorph -@settitle PDFmorph, release 1.0.0, @ReleaseDate{} -@c end of header - -@c Part 1: copying -@copying -Copyright 2009-2024, Board of Trustees of Columbia University in the city of New York. -@end copying - -@c Part 2: title -@titlepage - -@title PDFmorph user guide -@subtitle 1.0.0 release -@subtitle @ReleaseDate{} -@author C. L. Farrow, C. J. Wright, P. Juhás, C.-H. Liu, T. Davis, -@author S. M. Román, A. Yang, and S. J. L. Billinge - -@page -@vskip 0pt plus 1filll -@c @insertcopying - -@ifhtml -@node acknowledgments -@end ifhtml -@heading Acknowledgments -@cindex acknowledgments -@include acknowledgements.texinfo - - -@page -@vskip 0pt plus 1filll -@majorheading Preface -@heading Redistribution -@include redistribution.texinfo - - -@heading Disclaimer -@include disclaimer.texinfo - -@end titlepage - - -@c Part 3: content -@contents - - -@c Make menu if html -@ifhtml - -@node Top -@top - - -@menu -* Introduction:: -* Installation:: -* Tutorials:: -* Available morphs:: -* PDFmorph options:: -* Index:: -@end menu - -@end ifhtml - -@page -@vskip 0pt plus 1filll -@node Introduction, Installation, Top, Top -@chapter Introduction -@cindex introduction - -@code{PDFmorph} is a Python package that increases the insight researchers can -obtain by comparing measured atomic pair distribution functions (PDFs) in a -model-independent way. It was originally designed to help a researcher -answer a question: "Has my material undergone a phase transition between -these two measurements?" - -A common approach to compare two PDFs is to plot the difference curve below -the two PDFs. However, a significant signal can be seen in the difference curve -due to benign effects such as thermal expansion (peak shifts), increased thermal -motion (peak broadening), or a change in scale due to differences in the incident -flux when computing the PDFs for example. Other commonly-used dissimilarity metrics -such as the weighted Rietveld reliability factor @math{R_W} are also inflated by -these effects. @code{PDFmorph} does its best to correct for these benign effects -prior to computing the @math{R_W} and plotting the difference curve. - -To use @code{PDFmorph}, supply one PDF as the "target" (suggested to the one collected -under higher temperature) and a second PDF to be morphed. The user can choose from -a list of morphs to apply, which includes "stretching" (scaling the @math{r}-axis, -the abscissa, to simulate isotropic expansion/compression), "smearing" (peak broadening -by convlution with a Gaussian), and "scaling" (scaling the ordinate axis). By default, -@code{PDFmorph} will refine the intensity of the morphs to best match the morphed to -the target PDF. All morphed PDFs generated by @code{PDFmorph} can easily be saved and -exported (see the @code{--save} option in @ref{PDFmorph options}). - -@code{PDFmorph} includes other morphs including those that factor in nanoparticle -shape effects. For a full list of available morphs, see @ref{Available morphs}. -For a quick tutorial on using @code{PDFmorph}, see @ref{Quick start tutorial}. -For a full list of command-line options, see @ref{PDFmorph options}. - -Finally, we note that though @code{PDFmorph} could be used on other spectra, -it has not been extensively tested beyond the PDF. - -@page -@vskip 0pt plus 1filll -@node Installation, Tutorials, Introduction, Top -@chapter Installation -@cindex installation - -@menu -* Availability:: -* Requirements:: -* Installation instructions:: -@end menu - -@node Availability, Requirements, Installation, Installation -@section Availability -@cindex availability - -@code{PDFmorph} is open source and distributed under the BSD license. -It runs on Windows, Mac OS, Linux, and all major Unix systems. -The source code is freely available at @url{https://github.com/diffpy/diffpy.pdfmorph}. - -If you come across any bugs in the application, please open an -@url{https://github.com/diffpy/diffpy.pdfmorph/issues, issue} or email -diffpy-dev@@googlegroups.com. - -@node Requirements, Installation instructions, Availability, Installation -@section Requirements -@cindex requirements - -@code{PDFmorph} is currently run from the command-line, so it is recommended that users -first familiarize themselves with their operating system's command-line interface. - -@code{PDFmorph} currently requires Python 3.10 or higher to run. It also makes use of -the following third party libraries: -@itemize @bullet -@item @url{https://numpy.org, NumPy} - Python's fast scientific computing library -@item @url{https://matplotlib.org, Matplotlib} - Python plotting library -@item @url{https://scipy.org, SciPy} - Python's technical computing library -@item @url{https://www.diffpy.org/diffpy.utils, diffpy.utils} -- @url{https://www.diffpy.org, DiffPy} general utility functions -@end itemize -These dependencies will be installed automatically if you use the conda installation -procedure described in the following section (@ref{Installation instructions}). - -@node Installation instructions, , Requirements, Installation -@section Installation instructions -@cindex installation instrunctions - -We recommend installing the package and its dependencies using conda. -Miniconda, a minimal installer for conda, can be downloaded -@url{https://docs.anaconda.com/free/miniconda, here}. -Once Miniconda is installed, run @code{conda} on the command-line - to test that it has been installed properly. - -To create and activate a conda environment to use @code{PDFmorph}, run the following command. -@example -conda create -n pdfmorph_env python=3 --yes -conda activate pdfmorph_env -@end example - -A conda environment must be active to use the packages within. -In future sessions, make sure to run @code{conda activate pdfmorph_env} to activate the -environment before interacting with the @code{PDFmorph} program. - -Once active, you can install @code{PDFmorph} into your environment from the -@url{https://conda-forge.org, conda-forge} channel of Anaconda packages by running -@example -conda config --add channels conda-forge -conda install diffpy.pdfmorph -@end example -This installation only needs to be done once. The next time you activate the environment, -these packages will already be installed. To see a list of all installed packages within -an environment, run -@example -conda list -@end example - -When you are finished with the session, exit the environment by running -@example -conda deactivate pdfmorph_env -@end example - -If you do not wish to use conda to install, @code{PDFmorph} is also available on the -@url{https://pypi.org, Python Package Index} or can be installed from source -at @url{https://github.com/diffpy/diffpy.pdfmorph}. Note that these installation -methods will require you to first install the dependencies listed in the previous section -(@ref{Requirements}). - -@page -@vskip 0pt plus 1filll -@node Tutorials, Available morphs, Installation, Top -@chapter Tutorials -@cindex tutorials - -@menu -* Quick start tutorial:: -* Extra tutorials:: -@end menu - -This section includes a quick start tutorial to acquaint users with the core -features of @code{PDFmorph}. Also included are a few extra tutorials -covering some more specific @code{PDFmorph} functionalities. - -Before you start this tutorial, make sure you have installed all necessary software -and dependencies (@ref{Installation instructions}). If you are looking for a full -summary of @code{PDFmorph} command-line options, see @ref{PDFmorph options} or -run @code{pdfmorph --help} in a @code{PDFmorph}-equipped @code{conda} environment. - -@node Quick start tutorial, Extra tutorials, Tutorials, Tutorials -@section Quick start tutorial -@cindex quick start tutorial - -In this tutorial, we will demonstrate how to use @code{PDFmorph} to compare two PDFs -measured from the same material at different temperatures. The morphs showcased include -"stretch", "scale", and "smear". Throughout this tutorial, entries surrounded by angle -brackets @code{<>} represent placeholder names. The user is free to use their own names -in stead of those provided. - -@enumerate -@item Open your terminal (Linux and MacOS) or Command Prompt (Windows). -@item If not already active, activate your @code{conda} environment with @code{PDFmorph} installed using -@example -conda activate -@end example -@itemize -@item See @ref{Installation} for how to set up a @code{conda} environment with @code{PDFmorph} installed. -@item If you need to list your available @code{conda} environments, run -@example -conda env list -@end example -@end itemize -@item Create a directory to store the tutorial PDF files using -@example -mkdir -@end example -and enter the directory with the @code{cd} command -@example -cd -@end example -@item Download the @url{https://www.diffpy.org/diffpy.pdfmorph/tutorialfiles.html, -quick start tutorial files @code{tutorialData.zip}} -into your current directory and extract the files. After this is done, -type @code{ls} in the command-line to list your current directory contents -and make sure there is a directory named @code{tutorialData}. -@itemize -@item The files in this dataset were collected by Soham Banerjee at Brookhaven National Laboratory in Upton, -New York. Note that these files have a @code{.gr} extension, indicating that they are measured PDFs. -The @code{.cgr} file extension indicates a calculated PDF such as those generated by the -@url{https://www.diffpy.org/products/pdfgui.html, PDFgui} program. -@item Each file is PDF data collected on Iridium Telluride with 20% Rhodium Doping @math{IrRhTe_2} at different -temperatures with the first file (01) collected at @math{10K} and the last (44) at @math{300K}. -The samples increase in temperature as their numbers increase. The "C" in their names indicates that they -have undergone cooling. -@end itemize -@item Enter the @code{tutorialData} directory using the @code{cd} command and -find the data labeled @code{darkSub_rh20_C_##.gr} within this directory. -@float Figure,fig3.1-1 -@ScreenShot{images/qs_tutorial_download,png} -@caption{Entering the @code{tutorialData} directory and searching -for the PDF data (Linux Terminal Output).} -@end float -@item Let us try try using the @code{PDFmorph} program to plot two PDFs against each other. -Type the following command into the command-line -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr -@end example -Underneath the two PDFs, we can see a substantial difference curve and large @math{R_W} value of @math{0.407} -@float Figure,fig3.1-2 -@ScreenShot{images/qs_tutorial_unmorphed,png} -@caption{Using @code{PDFmorph} to compare two PDFs without morphing.} -@end float -@item Now, we will start the morphing process. -@itemize -@item Note that the morphs will apply only to the first PDF provided (which will be -@code{darkSub_rh20_C_01.gr} in our case). We will henceforth refer to the first PDF as the "morphed" -and the second (unmorphed) PDF as the "target". Our goal will be to apply morphs to see if we can reduce the -difference between the morphed and target PDFs. -@item In this tutorial, we will apply the scale factor, Gaussian smear, and stretch morphs. -To learn more about why we wish to apply these three morphs in particular, -see @ref{Temperature-related morphs}. -@end itemize -@item We will begin by applying a scaling factor of @math{2} by typing the command -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=2 -a -@end example -Now, the difference is much larger @math{R_W=1.457}. We should modify our initial value -for the scaling factor until we see a reduction in @math{R_W}. We can try @math{0.9} -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.9 -a -@end example -and see that the difference has dropped to @math{R_W=0.351}, lower than when comparing the unmorphed PDF. -For @code{PDFmorph} to optimize the scale factor, drop the @code{-a} option -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.9 -@end example -Given a reasonable initial guess, @code{PDFmorph} will find the optimal value for each morph. -In this example, @code{PDFmorph} should display @code{scale=0.799025} meaning it has found this -to be the optimal value for the scale factor. The difference @math{R_W=0.330} has further decreased. -@itemize -@item The @code{-a} option prevents @code{PDFmorph} from refining the morph. -It is the choice of the user whether or not to run values before removing @code{-a} when analyzing data with -@code{PDFmorph}. By including it, you can attempt to manually move towards convergence before allowing the -program to optimize by removing it; when including it, you may reach a highly optimized value on the first -guess or diverge greatly. -@end itemize -@float Figure,fig3.1-3 -@ScreenShot{images/qs_tutorial_scaled,png} -@caption{@code{PDFmorph} has found an optimal value (minimizes @math{R_W}) for the scale factor.} -@end float -@item Now we will add on a Gaussian smear morph with an initial smear factor of @math{0.5}. The absolute value -of the smear factor is the standard deviation of the Gaussian that is convoluted with the morphed PDF. -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=0.5 -a -@end example -@itemize -@item The @code{\} in the above command is only used to break our long command into multiple lines for readability -on this document. In your Terminal/Command Prompt, you can write the entire command in a single line. -@end itemize -We have tailored our initial scale factor to be close to the optimal value given by @code{PDFmorph}, -but we should see that the @math{R_W=0.897} has increased substantially due to the smear factor. Remove the -@math{-a} from above and run it again to refine the smear factor. -@itemize -@item Note that the warnings that the Terminal/Command Prompt displays are largely numerical in nature and -do not indicate a physically irrelevant guess. These are somewhat superficial and in most cases can be ignored. -@end itemize -After refining, we should see that @math{R_W} has dropped back to @math{0.330}, and the optimized smear factor is -quite small (@code{smear = 0.002940}) indicating that the smear has hardly had an effect on our PDF. -To see an effect, restrict the @code{rmin} and @code{rmax} values by typing -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=0.5 --rmin=1.5 --rmax=30 -@end example -The optimized smear factor is now a non-insignificant @code{smear=-0.084138} and @math{R_W=0.204}. -@itemize -@item We restricted the @math{r} (abscissa) values because some of the Gaussian smear effects are only -visible in a fixed @math{r} range. We chose this @math{r} range by noting where most of our relevant -data was that was not exponentially decayed by instrumental shortcomings. -@item Also note that a negative smear factor is equivalent to its absolute value. You can see that -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=-0.84138 --rmin=1.5 --rmax=30 -a -@end example -and -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=+0.84138 --rmin=1.5 --rmax=30 -a -@end example -give the exact same results. -@end itemize -@item Finally, we will examine the stretch morph. The @math{r} axis will be stretched by -@math{1+s} where @math{s} is the stretch factor. -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=-0.84 --stretch=0.5 --rmin=1.5 --rmax=30 -a -@end example -Again, the @math{R_W} has increased. Before letting @code{PDFmorph} refine automatically, -try seeing which direction (higher or lower) the initial stretch factor should go to decrease -@math{R_W}. If you cannot, type -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=-0.84 --stretch=0.005 --rmin=1.5 --rmax=30 -a -@end example -to observe a decreased difference and remove the @code{-a} to get the optimized -stretch factor of @code{stretch=0.001762} and smaller @math{R_W=0.117}. -We have reached the optimal fit for our PDF! -@float Figure,fig3.1-4 -@ScreenShot{images/qs_tutorial_morphed,png} -@caption{The optimal fit after applying the scale, smear, and stretch morphs.} -@end float -@item To save your new morphed PDF as a file named @code{morph.gr}, use the save command -@example -pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr --scale=0.8 \ ---smear=-0.84 --stretch=0.005 --rmin=1.5 --rmax=30 \ ---save=morph.gr -@end example -Type @code{ls} to confirm a new file named @code{morph.gr} has been saved. -@item Now, try it on your own! -If you have personally collected or otherwise readily available PDF data, -try this process to see if you can morph your PDFs to one another. -Note that many of the parameters provided in this tutorial are unique to it, so be -cautious about your choices and made sure that they remain physically relevant. -@end enumerate - -@node Extra tutorials, , Quick start tutorial, Tutorials -@section Extra tutorials -@cindex extra tutorials - -@menu -* Performing multiple morphs:: -* Nanoparticle shape effect:: -@end menu - -PDFmorph has some more functionalities not showcased in the basic workflow above -(run @code{pdfmorph –-help} for an overview of all @code{PDFmorph} functionalities). -Tutorials for some of these are included below. -Additional files are used for these tutorials. Please download and extract -the @url{https://www.diffpy.org/diffpy.pdfmorph/tutorialfiles.html, -extra tutorial data @code{additionalData.zip}} before proceeding. - -@node Performing multiple morphs, Nanoparticle shape effect, Extra tutorials, Extra tutorials -@subsection Performing multiple morphs -@cindex performing multiple morphs - -It may be useful to morph a PDF against multiple targets: for example, you may want -to morph a PDF against a sequence of PDFs measured at various temperatures to determine -whether a phase change has occurred. PDFmorph currently allows users to morph a PDF -against all files in a selected directory and plot resulting @math{R_W} values from each morph. -It is advised that the lowest temperature PDF be that morphed and the higher temperature PDFs -act as targets as the smear morph is only able to account for increases in thermal motion. - -@enumerate -@item Within @code{additionalData}, enter (using @code{cd}) the @code{morphMultiple} directory. -Inside, you will find multiple PDFs of @math{SrFe_2As_2} measured at various temperatures. -@itemize -@item These PDFs come from @url{https://github.com/Billingegroup/pdfttp_data, -@emph{Atomic Pair Distribution Function Analysis: A Primer}} by Simon Billinge and -Kirsten Jensen. Contributions to the dataset have been made by Benjamin Frandsen and -Long Yang. -@end itemize -@float Figure,fig3.2.1-1 -@ScreenShot{images/ex_tutorial_download,png} -@caption{The files within the @code{morphMultiple} directory.} -@end float -@item Let us start by getting the @math{R_W} of @code{SrFe2As2_150K.gr} -compared to the other, higher-temperature PDFs in the directory. Run -@example -pdfmorph SrFe2As2_150K.gr . --multiple-targets -@end example -@itemize -@item The @code{--multiple-targets} tag tells @code{PDFmorph} to compare the morphed file -@code{SrFe2As2_150K.gr} against all PDFs in a directory. The directory we have -supplied is @code{.}, which is shorthand for the current working directory. -In our case, this is the @code{morphMultiple} directory. -@end itemize -@float Figure,fig3.2.1-2 -@ScreenShot{images/ex_tutorial_bar,png} -@caption{Bar chart of @math{R_W} values for each target file. Target files are -listed in ASCII sort order.} -@end float -@item After running this we get a chart of @math{R_W} values for the morphed file -compared to each target file. By default, a bar chart is generated. However, this plot -can be difficult to interpret. We may instead wish to generate a line chart of @math{R_W} -values against some numerical abscissa such as temperature. At the top of each @code{.gr} -file in this directory is a list of parameters. These are of the form -@code{ = } and are located above the @code{r} versus @code{gr} -table. Included in these parameters is the temperature at which each PDF was measured at. -@float Figure,fig3.2.1-3 -@ScreenShot{images/ex_tutorial_params,png} -@caption{Parameters located at the top of the @code{SrFe2As2_150K.gr} file. Some parameters -included are temperature, wavelength, and composition.} -@end float -@item By running -@example -pdfmorph SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature -@end example -we can sort the plotted @math{R_W} values by the temperature parameter included within each file. -@itemize -@item When the value of the parameter given to @code{--sort-by} is numerical, a line plot is generated. -@item Otherwise, a bar chart with the parameter values sorted in ASCII sort order is generated. -You can observe this behavior by using @code{inputfile} as the @code{--sort-by} parameter -instead of @code{temperature}. -@end itemize -@float Figure,fig3.2.1-4 -@ScreenShot{images/ex_tutorial_temp,png} -@caption{The @math{R_W} plotted against the temperature the target PDF was measured at.} -@end float -@item Between @math{192K} and @math{198K}, the @math{R_W} has a sharp change, which may be indicative of -a phase change. To be more certain, let us apply morphs to take into account isotropic expansion and differences -in incident flux (stretching and scaling). -@example -pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple-targets \ ---sort-by=temperature -@end example -The change in @math{R_W} has become more pronounced. -@itemize -@item Note that we are not applying the smear morph in this example as it takes a long time to refine and does -not significantly change the @math{R_W} values in this example. -@end itemize -@item We can also change what is being plotted in the ordinate using @code{--plot-parameter}. In our case, -it is useful to look at the @code{stretch} factor -@example -pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple-targets \ ---sort-by=temperature --plot-parameter=stretch -@end example -We can see that the stretch factor generally increases, but from @math{192K} to @math{198K}, there is no increase. -This means @code{PDFmorph} found that isotropic lattice expansion due to latent thermal effects (indicated -by an increase in the stretch factor) does not account for the change in @math{R_W} in this region. This is -highly suggestive of an alternative source of the dissimilarity such as a phase transition. In fact, there is a structural -phase transition from orthorhombic below @math{192K} to tetragonal above @math{198K}! More sophisticated analysis -can be done with @url{https://www.diffpy.org/products/pdfgui, PDFgui}. -@float Figure,fig3.2.1-5 -@ScreenShot{images/ex_tutorial_stretch,png} -@caption{The refined stretch factor for each target PDF. There is very little change between @math{192K} and -@math{198K}.} -@end float -@item Finally, let us save all the morphed PDFs into a directory named @code{savedMorphs}. -@example -pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple-targets \ ---sort-by=temperature --plot-parameter=stretch \ ---save=savedMorphs -@end example -Entering the directory with @code{cd} and viewing its contents with @code{ls}, -we see a file named @code{Morph_Reference_Table.txt} with data about the input morph -parameters and refined output parameters and a directory named @code{Morphs} containing -all the morphed PDFs. See the @code{--save-names-file} option to see how you can -set the names for these saved morphs! -@end enumerate - -@node Nanoparticle shape effect, , Performing multiple morphs, Extra tutorials -@subsection Nanoparticle shape effect -@cindex nanoparticle shape effect - -@menu -* Spherical shape:: -* Spheroidal shape:: -@end menu - -A nanoparticle’s finite size and shape can affect the shape of its PDF. -We can use PDFmorph to morph a bulk material PDF to simulate these shape effects. -Currently, the supported nanoparticle shapes include only spheres and spheroids. - -@itemize -@item Within the @code{additionalData} directory, @code{cd} into the @code{morphShape} -subdirectory. Inside, you will find a sample Nickel bulk material PDF @code{Ni_bulk.gr}. -This PDF comes from @url{https://github.com/Billingegroup/pdfttp_data, -@emph{Atomic Pair Distribution Function Analysis: A Primer}}. -Also in the directory are multiple @code{.cgr}, which are calculated Nickel nanoparticle -PDFs. -@float Figure,fig3.2.2-1 -@ScreenShot{images/ex_tutorial_shape_download,png} -@caption{The files within the @code{morphShape} directory.} -@end float -@item In the following sections, we apply shape effect morphs on the bulk material to -reproduce the calculated PDFs. -@end itemize - -Note that there are also support for morphing a nanoparticle PDF into bulk. For more information -see @ref{PDFmorph options}. When applying these inverse morphs it is recommended to set -@code{--rmax=psize} where @code{psize} is the longest diameter of the nanoparticle as data -beyond @code{psize} is noise. - -@node Spherical shape, Spheroidal shape, Nanoparticle shape effect, Nanoparticle shape effect -@subsubsection Spherical shape -@cindex spherical shape morph - -@enumerate -@item The @code{Ni_nano_sphere.cgr} file contains a generated spherical nanoparticle with unknown -radius. First, let us plot @code{Ni_bulk.gr} against @code{Ni_nano_sphere.cgr}. -@example -pdfmorph Ni_bulk.gr Ni_nano_sphere.cgr -@end example -@item Despite the two being the same material, the @math{R_W} is quite large. -To reduce the Rw, we will apply spherical shape effects onto the PDF. -However, in order to do so, we first need the radius of the spherical nanoparticle. -@item A nanoparticle cannot have bonds longer than the particle size. Thus, for @math{r} -beyond the spherical diameter, we expect the PDF amplitude to be close to zero. -On our plot, the nanoparticle PDF amplitude falls to zero around @math{r=22}. -Thus, the nanoparticle radius should be about half of that, or around @math{11}. -@float Figure,fig3.2.2.1-1 -@ScreenShot{images/ex_tutorial_shape_sphere_zoomed,png} -@caption{The PDF amplitude goes to zero between @math{r=21} and @math{r=22}.} -@end float -@item We are ready to perform a morph applying spherical shape effects. -To do so, we use the @code{--radius} parameter -@example -pdfmorph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11 -a -@end example -We can see that the @math{R_W} value has decreased significantly from -@math{R_W = 1.422} to @math{R_W = 0.085232}. -@item Finally, let us refine by running the same command without the @code{-a} tag. -The refined radius should be @code{radius=12.183129}. -@end enumerate - -@node Spheroidal shape, , Spherical shape, Nanoparticle shape effect -@subsubsection Spheroidal shape -@cindex spheroidal shape morph - -@enumerate -@item The @code{Ni_nano_spheroid.cgr} file contains a calculated spheroidal Niickel nanoparticle. -Again, we can begin by plotting the bulk material against our nanoparticle. -@example -pdfmorph Ni_bulk.gr Ni_nano_spheroid.cgr -@end example -@item The nanoparticle shape of the calculated PDF is an oblate spheroid with equatorial -radius of about @math{12} and polar radius of about @math{6} (this information is contained -within the @code{Ni_nano_spheroid.cgr} file). To apply the spheroidal shape effects onto the -bulk, run -@example -pdfmorph Ni_bulk.gr Ni_nano_spheroid.cgr --radius=12 --pradius=6 -a -@end example -@itemize -@item The @code{--radius} option corresponds to the equatorial radius. -@item The @code{--pradius} option corresponds to the polar radius. -@end itemize -@item Run the same command without @code{-a} to refine. Refining should give -@code{radius=12.183129} and @code{pradius=6.279252}. -@end enumerate - -@page -@vskip 0pt plus 1filll -@node Available morphs, PDFmorph options, Quick start tutorial, Top -@chapter Available morphs -@cindex available morphs - -@menu -* Temperature-related morphs:: -* Shape-related morphs:: -@end menu - -In this section, we detail the available morphs and the theory behind when they can -(and should) be applied. For specifics on how to use these options in @code{PDFmorph}, -check out @ref{PDFmorph options} and the @ref{Tutorials}. - -@node Temperature-related morphs, Shape-related morphs, Available morphs, Available morphs -@section Temperature-related morphs -@cindex temperature-related morphs - -Comparing two PDFs of the same material measured at different temperatures can produce large -@math{R_W}s and signals in the difference curves. Though this can be due to a structural phase -transition across the measurements, structure-preserving changes such as isotropic expansion/compression -and thermal peak broadening/thinning can produce just as large @math{R_W} values. - -The following morph options are related to our discussion: -@itemize -@item @code{--stretch=STRETCH} - Stretch the abscissa by a factor @math{1+@code{STRETCH}}. -@item @code{--scale=SCALE} - Scale the plotted function by a factor @code{SCALE}. -@item @code{--smear=SMEAR} - Broaden the PDF peaks with a Gaussian smear of width (standard deviation) -@code{SMEAR}. -@end itemize - -@node Isotropic expansion, Thermal broadening, Temperature-related morphs, Temperature-related morphs -@subsection Isotropic expansion -@cindex isotropic expansion - -The effects of isotropic expansion/compression can be accounted for by scaling and stretching the PDF. -To prove this, we will make use of the (total) radial distribution function (RDF), denoted @math{R(r)}. -This function is related to the PDF through -@displaymath -G(r) = {R(r) \over r} - 4 \pi r \rho_0 \gamma_0(r), -@end displaymath -where @math{\rho_0} is the atomic number density the and @math{\gamma_0(r)} is the nanoparticle form factor -(see @ref{Shape-related morphs}). A partial RDF @math{R_i(r)} is defined such that @math{R_i(r)dr} gives -the number of atoms in the spherical shell bounded by @math{r} and @math{r + dr} centered at atom @math{i}. -The total RDF for an atomic system is the average of the partial RDFs of each atom in the system -@footnote{Farrow, C.L. and Billinge, S.J.L. (2009), Relationship between the atomic pair distribution -function and small-angle scattering: implications for modeling of nanoparticles. Acta Cryst. A, 65: 232-239. -@url{https://doi.org/10.1107/S0108767309009714}}. -@displaymath -R(r) = {1 \over @#\;atoms}\sum^{atoms}_{i} R_i(r). -@end displaymath -Therefore, the integral of the RDF from @math{a} to @math{b} gives the number of atomic pairs per atom with -a separation distance between @math{a} and @math{b}. - -When a material expands isotropically by a factor @math{\alpha}, all distances between pairs of atoms -increase by a factor of @math{\alpha} (expansion by a factor of @math{0 < \alpha < 1} is considered compression). -Therefore, the number of atomic pairs with separation distance between @math{a} and @math{b} before the expansion -should equal the number of atomic pairs with separation distance between @math{\alpha a} and @math{\alpha b} after. -Defining @math{R(r)} to be the RDF pre-expansion and @math{R'(r)} to be that post-expansion, -@displaymath -\int_a^b R(r)dr = \int_{\alpha a}^{\alpha b} R'(r)dr. -@end displaymath -A change of variables tells us -@displaymath -\int_a^b R(r)dr = \int_{\alpha a}^{\alpha b} {R(r/\alpha) \over \alpha}dr, -@end displaymath -and since these relations hold for all choices of @math{a \leq b}, -@displaymath -R'(r) = {R(r/\alpha) \over \alpha}. -@end displaymath - -The corresponding PDFs are -@displaymath -G(r) = {R(r) \over r} - 4\pi r\rho_0\gamma_0(r) -@end displaymath -pre-expansion, and -@displaymath -G'(r) = {R'(r) \over r} - 4\pi r \rho'_0\gamma'_0(r) = {{R(r/\alpha)} \over {\alpha r}} - 4\pi r \rho'_0\gamma'_0(r) -@end displaymath -post-expansion. Due to the expansion, the volume of the material has increased by @math{\alpha^3}, while the total number -of atoms remains the same, meaning -@displaymath -\rho'_0 = {1 \over \alpha^3}\rho_0, -@end displaymath -and the nanoparticle form function is scaled -@displaymath -\gamma_0'(r) = \gamma_0(r/\alpha) -@end displaymath -(see the bottom of @ref{Shape-related morphs}). - -Finally, we can conclude that the PDF after expansion follows -@displaymath -G'(r) = {{R(r/\alpha)} \over {\alpha r}} - 4\pi r {{\rho_0} \over {\alpha^3}} \gamma_0(r / \alpha) -= {{G(r/\alpha)} \over \alpha^2}, -@end displaymath -which is the original PDF scaled by a factor @math{1/\alpha^2} and stretched by @math{\alpha}. - -@node Thermal broadening, , Isotropic expansion, Temperature-related morphs -@subsection Thermal broadening -@cindex thermal broadening - -Peaks in the radial distribution functions (see @ref{Isotropic expansion}) obtained from measured PDFs have -approximately Gaussian shapes due to Debye-Waller effects. The variance of each peak is the mean square -atomic displacement factor (ADP), denoted @math{@={u^2}} which can depend on dynamic (temperature-dependent) -and static factors. Models, such as the Debye model, generally separate the two: @math{@={u^2} = -A(T) + A_{static}}, where @math{A(T)} increases with temperature. - -When a material consists of atoms with similar masses, the @math{A(T)} at each peak is approximately the -same at a fixed temperature (motivated below). Therefore, an increase in temperature only serves to increase -the ADP (and thus the variance of each Gaussian peak) by some fixed constant @math{\zeta^2}. -@code{PDFmorph} simulates this effect by converting the morphed PDF into an RDF, -convolving the RDF with a Gaussian of variance @math{\zeta^2} centered at @math{r=0}, -and converting back to a PDF. The convolution step increases the variance of each peak by @math{\zeta^2} exactly -@footnote{Bromiley, P. (2003). Products and Convolutions of Gaussian Distributions.}. - -Using the Debye model @footnote{Dinnebier, R.E. and Billinge, S.J.L. (2018). Overview and principles of -powder diffraction. In International Tables for Crystallography (eds C.P. Brock, T. Hahn, H. Wondratschek, -U. Müller, U. Shmueli, E. Prince, A. Authier, V. Kopský, D.B. Litvin, E. Arnold, D.M. Himmel, M.G. Rossmann, -S.R. Hall, B. McMahon, M.I. Aroyo, C.J. Gilmore, J.A. Kaduk, H. Schenk, C.J. Gilmore, J.A. Kaduk and H. Schenk). -@url{https://doi.org/10.1107/97809553602060000935}}, we can motivate the statement that @math{A(T)} is -similar for a material composed of similar-mass atoms. The model shows -@displaymath -A(T) = {{3h^2T^2} \over {4\pi^2Mk_B\theta_D^3}}\int_0^{\theta_D/T} {{x} \over {e^x - 1}} dx -+ {{3h^2} \over {16\pi^2Mk_B\theta_D}}, -@end displaymath -where @math{M} is the mass of the oscillating atom, -@math{\theta_D} is the Debye temperature of the (crystal) material, and @math{h} and @math{k_B} are Planck's -constant and Boltzmann's constant respectively. Thus, when the @math{M} for each atom is similar, -@math{A(T)} is also similar. Note also that @math{A(T)} is monotonically increasing -as a function of temperature. - -@node Shape-related morphs, , Temperature-related morphs, Available morphs -@section Shape-related morphs -@cindex shape-related morphs - -The shape and size of a nanoparticle can affect its electronic and optical properties -@footnote{Singh, M., Goyal, M., & Devlal, K. (2018). Size and shape effects on the band gap of semiconductor -compound nanomaterials. Journal of Taibah University for Science, 12(4), 470–475. -@url{https://doi.org/10.1080/16583655.2018.1473946}}. -@code{PDFmorph} contains tools to help a researcher identify the shape and size of a nanoparticle PDF given a PDF of a -bulk sample. The researcher should select a shape-related morph (listed below) associated with a particular shape and -provide the bulk sample PDF as the morphed PDF and nanoparticle PDF as the target. @code{PDFmorph} will then multiply the -nanoparticle form factor @math{\gamma(r)} for that particular shape to the bulk PDF and refine the parameters -(e.g. the radius for a spherical shape) to best match the target. Significant difference curve signals or @math{R_W}s -indicate large deviations from the desired shape, while small signals allow the user to extract size parameters -(e.g. the radius of the sphere) from the fit. - -This approach has been used to estimate diameters of spherical CdSe nanoparticles consistent -with those obtained from transmission electron microscopy, ultraviolet-visible spectroscopy, and photoluminescense -measurements @footnote{Masadeh, A. S., Božin, E. S., Farrow, C. L., Paglia, G., Juhas, P., Billinge, S. J. L., Karkamkar, -A., & Kanatzidis, M. G. (2007). Quantitative size-dependent structure and strain determination of CdSe nanoparticles -using atomic pair distribution function analysis. Phys. Rev. B, 76(11), 115413. -@url{https://doi.org/10.1103/PhysRevB.76.115413}}. - -The available shape morphs are listed below: -@itemize -@item @code{--radius=RADIUS} - Multiply the PDF by the nanoparticle form factor for a sphere of radius @code{RADIUS}. -If used with @code{--pradius}, multiply the PDF by the nanoparticle form factor for a spheroid of equatorial radius -@code{RADIUS} and polar radius @code{PRADIUS}. -@itemize -@item The sphere form factor was computed by Kodama et al. @footnote{Kodama, K., Iikubo, S., Taguchi, T., & -Shamoto, S. (2006). Finite size effects of nanoparticles on the atomic pair distribution functions. -Acta Crystallographica Section A, 62(6), 444–453. @url{https://doi.org/10.1107/S0108767306034635}}. -@end itemize -@item @code{--pradius=PRADIUS} - Multiply the PDF by the nanoparticle form factor for a spheroid of equatorial radius -@code{RADIUS} and polar radius @code{PRADIUS}. -@itemize -@item The spheroid form factor was computed by Lei et al. @footnote{Lei, M., de Graff, A. M. R., Thorpe, M. F., Wells, -S. A., & Sartbaeva, A. (2009). Uncovering the intrinsic geometry from the atomic pair distribution function of -nanomaterials. Phys. Rev. B, 80(2), 024118. @url{https://doi.org/10.1103/PhysRevB.80.024118}}. -@end itemize -@item @code{--iradius=IRADIUS} - Divide the PDF by the nanoparticle form factor for a sphere of radius @code{IRADIUS}. -If used with @code{--ipradius}, divide the PDF by the nanoparticle form factor for a spheroid of equatorial radius -@code{IRADIUS} and polar radius @code{IPRADIUS}. -@item @code{--ipradius=IPRADIUS} - Divide the PDF by the nanoparticle form factor for a spheroid of equatorial radius -@code{IRADIUS} and polar radius @code{IPRADIUS}. -@end itemize - -In the rest of this section, we will detail how the nanoparticle form factor is computed. -We first need to define the shape function @math{s\vec{r}}, which is @math{1} within the nanoparticle and -@math{0} outside. The unaveraged particle form factor @math{\gamma_0(\vec{r})} is the autocorrelation -of this shape function averaged over the nanoparticle volume @math{V}. -@displaymath -\gamma_0(\vec{r}) = {1 \over V} \int \int \int s(\vec{r}')s(\vec{r}'+\vec{r})d\vec{r}'. -@end displaymath -In this manual, we refer to the angle-averaged version, denoted @math{\gamma_0(r)}, as the nanoparticle form factor. -@displaymath -\gamma_0(r) = {{\int d\phi \int d\theta \sin(\theta)r^2\gamma_0(\vec{r})} \over {\int d\phi \int d\theta r^2\sin(\theta)}}. -@end displaymath -This form factor is particularly useful as one can approximate the nanoparticle PDF @math{G_{nano}(r)} -by multiplying the proper nanoparticle form factor with the bulk PDF @math{G_{bulk}(r)} -@footnote{Farrow, C.L. and Billinge, S.J.L. (2009), Relationship between the atomic pair distribution function and -small-angle scattering: implications for modeling of nanoparticles. Acta Cryst. A, 65: 232-239. -@url{https://doi.org/10.1107/S0108767309009714}} -as follows -@displaymath -G_{nano}(r) = \gamma(r)G_{bulk}(r). -@end displaymath - -Finally, an important property of the nanoparticle form factor @math{\gamma_0(r)} that we use in @ref{Isotropic expansion} -is that, after undergoing isotropic expansion by a factor @math{\alpha}, the new form factor @math{\gamma'(r)} is a stretched -version of the original form factor: @math{\gamma'_0(r) = \gamma_0(r / \alpha)}. To show this, consider the new shape function -@math{s'(\alpha \vec{r}) = s(\vec{r})} as each point @math{\vec{r}} pre-expansion is mapped to a point @math{\alpha\vec{r}} -post-expansion. The volume of the nanoparticle also increases by a factor @math{\alpha^3}, so -@displaymath -\gamma'_0(\vec{r}) = {1 \over {\alpha^3 V}} \int \int \int s'(\vec{r}')s'(\vec{r}'+\vec{r})d\vec{r}'. -@end displaymath -Applying a change of variables @math{\vec{r}' \rightarrow \vec{r}' / \alpha} gives -@displaymath -\gamma'_0(\vec{r}) = {1 \over {\alpha^3 V}} \int \int \int s'(\alpha \vec{r}')s'(\alpha \vec{r}'+\vec{r})\alpha^3d\vec{r}', -@end displaymath -and substituting @math{s'(\alpha \vec{r}) = s(\vec{r})} gives -@displaymath -\gamma'_0(\vec{r}) = {1 \over V} \int \int \int s(\vec{r}')s(\vec{r}'+\vec{r}/\alpha)d\vec{r}' -= \gamma_0(\vec{r} / \alpha). -@end displaymath -Taking the angle-averaged integrals gives the desired relation @math{\gamma'_0(r) = \gamma'_0(r/\alpha)}. - -@page -@vskip 0pt plus 1filll -@node PDFmorph options, Index, Available morphs, Top -@chapter PDFmorph options -@cindex pdfmorph options - -In this section we describe all the options available to use in the -@code{PDFmorph} program. Without options, the @code{PDFmorph} program -is run with the command -@example -pdfmorph -@end example -@noindent where morphs will be applied to the morphed PDF in attempt to minimize -the residual with the target PDF. - -@noindent @code{-h, --help} -@* @indent Show a brief summary of all the options listed in this section. - -@noindent @code{-V, --version} -@* @indent Show the program version (does not run the program). - -@noindent @code{-s NAME, --save=NAME} -@* @indent Save the morphed PDF into a file named @code{NAME}. You can use -@code{-} to save to @code{stdout} instead. -When you have the @code{--multiple-targets} tag enabled, multiple morphed PDFs are -generated. Using this command with the @code{--multiple-targets} tag will save all -these morphs into a directory named @code{NAME} as well as a @code{.txt} -file summary of refined morph parameters (if applicable) and @math{R_W} -for each morph done. To specify names for each saved PDF file, use the -@code{--save-names-file} option. - -@noindent @code{-v, --verbose} -@* @indent Increase the amount of information saved to the file(s) generated -by @code{--save}. Without this option enabled, only the morphed PDF table will be -saved (the table of @math{r} and corresponding @math{G(r)} values). When enabled, -information about the input and refined morph parameters (when applicable) and -the @math{R_W} and Pearson correlation coefficient will be saved as parameters -above the PDF table. - -@noindent @code{--rmin=RMIN} -@* @indent The minimum @math{r}-value to use for PDF comparisons and manipulations. - -@noindent @code{--rmax=RMAX} -@* @indent The maximum @math{r}-value to use for PDF comparisons and manipulations. - -@noindent @code{--pearson} -@* @indent When enabled, refinement will seek only to maximize the Pearson correlation -coefficient between the two PDFs. - -@noindent @code{--addpearson} -@* @indent When enabled, refinement will seek to both maximize the Pearson correlation -coefficient and minimize the residual between the two PDFs. - -@noindent @titlefont{Morphs and manipulations} - -These options select the morphs and manipulations that are to be applied to -the morphed PDF. The passed values will be refined unlesss specifically excluded with the -@code{--apply} or @code{--exclude} options. If no morphs are selected, the morphed PDF will -be unchanged and plotted against the target PDF. - -@noindent @code{-a, --apply} -@* @indent Apply the morph but do not refine the morph parameter value. -When this is not enabled, @code{PDFmorph} will automatically refine the -morph parameters for all morph options below. - -@noindent @code{-x MORPH, --exclude=MORPH} -@* @indent Do not refine the morph named @code{MORPH}. Note that the input @code{MORPH} -must be lower case and match exactly the name of the morph option that you wish not to refine. -For example, running -@example -pdfmorph --scale=2 --smear=0.1 --exclude=scale -@end example -@noindent will scale the morphed PDF by exactly @math{2}, but will refine the -parameter @math{0.1} for smear. However, @code{--exclude=Scale} will not stop -@code{--scale=2} from being refined. - -@noindent @code{--scale=SCALE} -@* @indent Apply a scale factor @code{SCALE} to the function being plotted. For instance, -scaling @math{G(r)} by @code{SCALE} will return @math{@code{SCALE}*G(r)}. - -@noindent @code{--smear=SMEAR} -@* @indent Smear the PDF peaks with a Gaussian of width (standard deviation) @math{abs(@code{SMEAR})}. -This input can be negative, but will have the same effect as its absolute value. This function is designed -only for use on PDFs. This operation assumes the RDF (see @ref{Available morphs}) peaks are approximately -Gaussian and works by converting the PDF to an RDF, convoluting a Gaussian of width @code{SMEAR} with the RDF, -and converting back to the PDF. This conversion requires a parameter @code{BASELINESLOPE} which will be -refined if not provided by the user in the @code{--slope} option. - -@noindent @code{--stretch} -@* @indent Stretch the function being plotted along the abscissa by a factor of @math{1 + @code{STRETCH}}. -For example, if the original function is @math{G(r)}, the stretch returns @math{g(r/(1+@code{STRETCH}))}. -The returned PDF will always only be defined between @code{RMIN} and @code{RMAX} (see @code{--rmin} -and @code{--rmax}). The @code{STRETCH} coefficient must be larger than @math{-1} and values in the -range @math{(-1, 0)} will compress the function and set the remaining portion of the function up to -@code{RMAX} as zero. - -@noindent @code{--slope=BASELINESLOPE} -@* @indent The slope of the baseline used when applying the smear factor. Unless excluded using @code{--apply} -or @code{--exclude}, it will be refined whenever @code{--smear} is used, even if @code{--smear} is not being refined. -The equation @math{@code{BASELINESLOPE}=4 \pi r \rho_0 \gamma_0)} can be used if the atomic number density -@math{\rho_0} and the nanoparticle form factor @math{\gamma_0} is known for the morphed PDF. - -@noindent @code{--qdamp=QDAMP} -@* @indent Dampen the PDF by a factor @code{QDAMP}. A limited @math{Q}-resolution of the diffractometer -requires us to apply a Gaussian dampening envelope centered at @math{r=0} with width (standard deviation) -@code{QDAMP}. This envelop is directly multiplied to the PDF. - -@noindent @code{--radius=RADIUS} -@* @indent Apply the nanoparticle form factor @math{\gamma_0} for a sphere of radius @code{RADIUS}. -If @code{PRADIUS} is also specified, instead apply the characteristic function of a spheroid with -equatorial radius @code{RADIUS} and polar radius @code{PRADIUS}. - -@noindent @code{--pradius=PRADIUS} -@* @indent If @code{RADIUS} is also specified, see @code{--radius}. Otherwise, apply the characteristic -function of a sphere with radius @code{PRADIUS}. - -@noindent @code{--iradius=IRADIUS} -@* @indent Apply the inverse characteristic function @math{1/\gamma_0} of a sphere of radius @code{IRADIUS}/ -If @code{IPRADIUS} is also specified, instead apply the characteristic function of a spheroid with -equatorial radius @code{IRADIUS} and polar radius @code{PRADIUS}. - -@noindent @code{--ipradius=IPRADIUS} -@* @indent If @code{IRADIUS} is also specified, see @code{--iradius}. Otherwise, apply the characteristic -function of a sphere with radius @code{IPRADIUS}. - -@noindent @titlefont{@b{Plot options}} - -These options control plotting. The morphed and target PDFs will be plotted against each other with a -difference curve shown below. The following changes occur when @code{--multiple-targets} is enabled. -(1) The @math{R_W} for each morphed PDF compared to the target will be plotted unless -another parameter is specified by @code{--plot-parameter}. (2) The plot will be a bar chart -where the abscissa names are the file names of the target PDFs unless otherwise specified by -@code{--sort-by}. If the parameter given to @code{--sort-by} has numerical value, the plot -will be a line chart; otherwise, a bar chart the parameter values as the abscissa names will -be plotted. By default, ASCII sort order is used for the bar chart abscissa names, but -@code{--reverse} can be used to reverse the order. - -@noindent @code{-n, --noplot} -@* @indent Do not display a plot if enabled. Otherwise, show a plot. - -@noindent @code{--mlabel=MLABEL} -@* @indent Set the label for the morphed PDF to @code{MLABEL} on the plot. If not specified, -the morphed file name will be used as the label. - -@noindent @code{--tlabel=TLABEL} -@* @indent Set the label for the target PDF to @code{TLABEL} on the plot. If not specified, -the target file name will be used as the label. - -@noindent @code{--pmin=PMIN} -@* @indent The minimum @math{r}-value (abscissa) to plot. If not specified, @code{RMIN} will be used. - -@noindent @code{--pmax=PMAX} -@* @indent @indent The maximum @math{r}-value (abscissa) to plot. If not specified, @code{RMAX} will be used. - -@noindent @code{--maglim=MAGLIM} -@* @indent The function @math{G(r)} will be magnified by @code{MAG} for @math{r>@code{MAGLIM}}. This may -be useful as PDF amplitude can get very small for large @math{r}. No magnification will take place if -@code{--maglim} is not specified. - -@noindent @code{--mag=MAG} -@* @indent See @code{--maglim}. No magnification will take place if @code{--maglim} is not specified. - -@noindent @code{--lwidth=LWIDTH} -@* @indent Set the line thickness of the plotted curves. If not specified, it will default to @math{1.5}. - -@noindent @titlefont{@b{Multiple morphs}} - -@code{PDFmorph} allows one to morph one PDF against multiple different targets when @code{--multiple-targets} -is enabled. See @code{-s} and the description under "Plot options" for how saving and plotting -change when @code{--multiple-targets} is enabled. - -@noindent @code{--multiple-targets} -@* @indent Changes usage of @code{PDFmorph} to -@example -pdfmorph -@end example -@noindent where the PDF in the file @code{MORPHED_FILE} will be morphed with each (PDF) file -in the directory @code{TARGET_DIRECTORY} as the target. Files in @code{TARGET_DIRECTORY} will -be sorted in ASCII sort order order unless a sorting parameter is specified by @code{sort-by}. - -@noindent @code{--sort-by=FIELD} -@* @indent Used with @code{--multiple-targets}. Sort the files in @code{TARGET_DIRECTORY} by some parameter -named @code{FIELD}. Parameters can be specified within each target PDF file by lines of the form -@code{ = } in the header (anywhere above the @math{r} versus @math{G(r)} -data table). @code{PDFmorph} will attempt to find a parameter named @code{FIELD} using a -case-insensitive search. Numerical @code{PARAM_VALUE} will be sorted in ascending order and -non-numerical ones will be sorted in ASCII sort order. - -@noindent @code{--reverse} -@* @indent Used with @code{--multiple-targets}. Sort the files in @code{TARGET_DIRECTORY} in reverse -ASCII sort order. If a parameter is given by @code{--sort-by}, reverse the order given by -@code{--sort-by}. - -@noindent @code{--serial-file=SERIALFILE} -@* @indent Used with @code{--multiple-targets} and @code{--sort-by}. Look for @code{FIELD} in a serial -file named @code{SERIALFILE} instead. Only serial file types supported by -@url{https://www.diffpy.org/diffpy.utils, diffpy.utils} such as @code{.json} are allowed. - -@noindent @code{--save-names-file=NAMESFILE} -@* @indent Used with @code{--multiple-targets} and @code{-s}. Specify names for each manipulated PDF when -saving using a serial file named @code{NAMESFILE}. The format of @code{NAMESFILE} should be -as follows: (1) Each target PDF file name is an entry in @code{NAMESFILE}. (2) For each entry, -there should be a key @code{save_morph_as} whose value specified the name to save the manipulated -PDF as. An example @code{.json} @code{NAMESFILE} is below. -@example -@{ - "target1.gr": @{ - "save_morph_as": "name.extension" - @}, - "target2.gr": @{ - "save_morph_as": "another_name.extension", - "other_information": "[optional]" - @}, - "target3.gr": @{ - "SaVe_MoRph_As": "this_also_works.extension", - "note": "Capitalization does NOT matter. This is case insensitive." - @} -@} -@end example -@noindent Only serial file types supported by @url{https://www.diffpy.org/diffpy.utils, diffpy.utils} -such as @code{.json} are allowed. - -@noindent @code{--plot-parameter=PLOTPARAM} -@* @indent Used with @code{--multiple-targets} and when plotting is enabled. Choose a parameter @code{PLOTPARAM} -to plot for each morph. When not specified, the @math{R_W} values for each morphed PDF compared to the -target PDFs will be plotted. This option is not case sensitive meaning @code{--plot-parameter=Scale} and -@code{--plot-parameter=scale} will both cause the parameter @code{scale} to be plotted. - -@c End TexInfo file -@node Index, Top -@unnumbered Index - -@printindex cp - -@bye diff --git a/doc/manual/redistribution.texinfo b/doc/manual/redistribution.texinfo deleted file mode 100644 index 03169398..00000000 --- a/doc/manual/redistribution.texinfo +++ /dev/null @@ -1,13 +0,0 @@ -Redistribution and use in source and binary forms, with or without -modification, are permitted provided that the following conditions are met: - -@itemize -@item Redistributions of source code must retain the above copyright notice, this -list of conditions and the following disclaimer. -@item Redistributions in binary form must reproduce the above copyright notice, -this list of conditions and the following disclaimer in the documentation -and/or other materials provided with the distribution. -@item Neither the names of COLUMBIA UNIVERSITY, MICHIGAN STATE UNIVERSITY nor the -names of their contributors may be used to endorse or promote products -derived from this software without specific prior written permission. -@end itemize diff --git a/doc/source/api/diffpy.morph.morph_helpers.rst b/doc/source/api/diffpy.morph.morph_helpers.rst new file mode 100644 index 00000000..e8889166 --- /dev/null +++ b/doc/source/api/diffpy.morph.morph_helpers.rst @@ -0,0 +1,28 @@ +:tocdepth: -1 + +diffpy.morph.morph_helpers package +================================== + +.. automodule:: diffpy.morph.morph_helpers + :members: + :undoc-members: + :show-inheritance: + +Submodules +---------- + +diffpy.morph.morph_helpers.transformpdftordf module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morph_helpers.transformpdftordf + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morph_helpers.transformrdftopdf module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morph_helpers.transformrdftopdf + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/source/api/diffpy.morph.morphs.rst b/doc/source/api/diffpy.morph.morphs.rst new file mode 100644 index 00000000..c4b55150 --- /dev/null +++ b/doc/source/api/diffpy.morph.morphs.rst @@ -0,0 +1,92 @@ +:tocdepth: -1 + +diffpy.morph.morphs package +=========================== + +.. automodule:: diffpy.morph.morphs + :members: + :undoc-members: + :show-inheritance: + +Submodules +---------- + +diffpy.morph.morphs.morphishape module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morphs.morphishape + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morphs.morphchain module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morphs.morphchain + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morphs.morphresolution module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morphs.morphresolution + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morphs.morphshape module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morphs.morphshape + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morphs.morphshift module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morphs.morphshift + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morphs.morph module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morphs.morph + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morphs.morphrgrid module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morphs.morphrgrid + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morphs.morphsmear module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morphs.morphsmear + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morphs.morphstretch module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morphs.morphstretch + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morphs.morphscale module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morphs.morphscale + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/source/api/diffpy.morph.rst b/doc/source/api/diffpy.morph.rst new file mode 100644 index 00000000..f29ebe1a --- /dev/null +++ b/doc/source/api/diffpy.morph.rst @@ -0,0 +1,77 @@ +:tocdepth: -1 + +diffpy.morph package +==================== + +.. automodule:: diffpy.morph + :members: + :undoc-members: + :show-inheritance: + +Subpackages +----------- + +.. toctree:: + :titlesonly: + + diffpy.morph.morphs + diffpy.morph.morph_helpers + +Submodules +---------- + +diffpy.morph.pdfplot module +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.pdfplot + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morph_api module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morph_api + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.refine module +^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.refine + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.tools module +^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.tools + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morph_io module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morph_io + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.log module +^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.log + :members: + :undoc-members: + :show-inheritance: + +diffpy.morph.morphapp module +^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. automodule:: diffpy.morph.morphapp + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/source/api/diffpy.pdfmorph.morph_helpers.rst b/doc/source/api/diffpy.pdfmorph.morph_helpers.rst deleted file mode 100644 index ccc7f6b2..00000000 --- a/doc/source/api/diffpy.pdfmorph.morph_helpers.rst +++ /dev/null @@ -1,28 +0,0 @@ -:tocdepth: -1 - -diffpy.pdfmorph.morph_helpers package -===================================== - -.. automodule:: diffpy.pdfmorph.morph_helpers - :members: - :undoc-members: - :show-inheritance: - -Submodules ----------- - -diffpy.pdfmorph.morph_helpers.transformpdftordf module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morph_helpers.transformpdftordf - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.morph_helpers.transformrdftopdf module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morph_helpers.transformrdftopdf - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/api/diffpy.pdfmorph.morphs.rst b/doc/source/api/diffpy.pdfmorph.morphs.rst deleted file mode 100644 index a69f5eb7..00000000 --- a/doc/source/api/diffpy.pdfmorph.morphs.rst +++ /dev/null @@ -1,92 +0,0 @@ -:tocdepth: -1 - -diffpy.pdfmorph.morphs package -============================== - -.. automodule:: diffpy.pdfmorph.morphs - :members: - :undoc-members: - :show-inheritance: - -Submodules ----------- - -diffpy.pdfmorph.morphs.morphishape module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morphs.morphishape - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.morphs.morphchain module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morphs.morphchain - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.morphs.morphresolution module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morphs.morphresolution - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.morphs.morphshape module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morphs.morphshape - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.morphs.morphshift module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morphs.morphshift - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.morphs.morph module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morphs.morph - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.morphs.morphrgrid module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morphs.morphrgrid - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.morphs.morphsmear module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morphs.morphsmear - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.morphs.morphstretch module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morphs.morphstretch - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.morphs.morphscale module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.morphs.morphscale - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/api/diffpy.pdfmorph.rst b/doc/source/api/diffpy.pdfmorph.rst deleted file mode 100644 index 57178852..00000000 --- a/doc/source/api/diffpy.pdfmorph.rst +++ /dev/null @@ -1,77 +0,0 @@ -:tocdepth: -1 - -diffpy.pdfmorph package -======================= - -.. automodule:: diffpy.pdfmorph - :members: - :undoc-members: - :show-inheritance: - -Subpackages ------------ - -.. toctree:: - :titlesonly: - - diffpy.pdfmorph.morphs - diffpy.pdfmorph.morph_helpers - -Submodules ----------- - -diffpy.pdfmorph.pdfplot module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.pdfplot - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.pdfmorph_api module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.pdfmorph_api - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.refine module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.refine - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.tools module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.tools - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.pdfmorph_io module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.pdfmorph_io - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.log module -^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.log - :members: - :undoc-members: - :show-inheritance: - -diffpy.pdfmorph.pdfmorphapp module -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -.. automodule:: diffpy.pdfmorph.pdfmorphapp - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/conf.py b/doc/source/conf.py index 8a8fbee4..aad111d5 100644 --- a/doc/source/conf.py +++ b/doc/source/conf.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- # -# diffpy.pdfmorph documentation build configuration file, created by +# diffpy.morph documentation build configuration file, created by # sphinx-quickstart on Thu Jan 30 15:49:41 2014. # # This file is execfile()d with the current directory set to its @@ -63,7 +63,7 @@ master_doc = "index" # General information about the project. -project = "diffpy.pdfmorph" +project = "diffpy.morph" copyright = "%Y, The Trustees of Columbia University in the City of New York" # The version info for the project you're documenting, acts as replacement for @@ -113,7 +113,7 @@ pygments_style = "sphinx" # A list of ignored prefixes for module index sorting. -modindex_common_prefix = ["diffpy.pdfmorph"] +modindex_common_prefix = ["diffpy.morph"] # Display all warnings for missing links. nitpicky = True @@ -204,7 +204,7 @@ # html_file_suffix = None # Output file base name for HTML help builder. -basename = "diffpy.pdfmorph".replace(" ", "").replace(".", "") +basename = "diffpy.morph".replace(" ", "").replace(".", "") htmlhelp_basename = basename + "doc" @@ -225,8 +225,8 @@ latex_documents = [ ( "index", - "diffpy.pdfmorph.tex", - "diffpy.pdfmorph Documentation", + "diffpy.morph.tex", + "diffpy.morph Documentation", ab_authors, "manual", ), @@ -260,8 +260,8 @@ man_pages = [ ( "index", - "diffpy.pdfmorph", - "diffpy.pdfmorph Documentation", + "diffpy.morph", + "diffpy.morph Documentation", ab_authors, 1, ) @@ -279,10 +279,10 @@ texinfo_documents = [ ( "index", - "diffpy.pdfmorph", - "diffpy.pdfmorph Documentation", + "diffpy.morph", + "diffpy.morph Documentation", ab_authors, - "diffpy.pdfmorph", + "diffpy.morph", "One line description of project.", "Miscellaneous", ), diff --git a/doc/manual/images/ex_tutorial_bar.png b/doc/source/images/ex_tutorial_bar.png similarity index 100% rename from doc/manual/images/ex_tutorial_bar.png rename to doc/source/images/ex_tutorial_bar.png diff --git a/doc/manual/images/ex_tutorial_temp.png b/doc/source/images/ex_tutorial_temp.png similarity index 100% rename from doc/manual/images/ex_tutorial_temp.png rename to doc/source/images/ex_tutorial_temp.png diff --git a/doc/manual/images/qs_tutorial_morphed.png b/doc/source/images/qs_tutorial_morphed.png similarity index 100% rename from doc/manual/images/qs_tutorial_morphed.png rename to doc/source/images/qs_tutorial_morphed.png diff --git a/doc/manual/images/qs_tutorial_scaled.png b/doc/source/images/qs_tutorial_scaled.png similarity index 100% rename from doc/manual/images/qs_tutorial_scaled.png rename to doc/source/images/qs_tutorial_scaled.png diff --git a/doc/manual/images/qs_tutorial_unmorphed.png b/doc/source/images/qs_tutorial_unmorphed.png similarity index 100% rename from doc/manual/images/qs_tutorial_unmorphed.png rename to doc/source/images/qs_tutorial_unmorphed.png diff --git a/doc/source/index.rst b/doc/source/index.rst index eebd5462..3a0c5ab8 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -1,8 +1,8 @@ ############################################# -diffpy.pdfmorph documentation +diffpy.morph documentation ############################################# -diffpy.pdfmorph - Tools for manipulating and comparing PDF profiles. +diffpy.morph - Tools for manipulating and comparing diffraction data. | Software version |release|. | Last updated |today|. @@ -10,7 +10,7 @@ diffpy.pdfmorph - Tools for manipulating and comparing PDF profiles. Introduction ++++++++++++ -``PDFmorph`` is a Python package that increases the insight +``diffpy.morph`` is a Python package that increases the insight researchers can obtain from measured atomic pair distribution functions (PDFs) in a model-independent way. It was designed to help a researcher answer the question: "Has my material undergone a phase @@ -20,45 +20,44 @@ One approach is to compare the two PDFs in a plot and view the difference curve underneath. However, significant signal can be seen in the difference curve from benign effects such as thermal expansion (peak shifts) and increased thermal motion (peak broadening) or a change in -scale due to differences in incident flux, for example. ``PDFmorph`` will +scale due to differences in incident flux, for example. ``diffpy.morph`` will do its best to correct for these benign effects before computing and plotting the difference curve. One measured PDF (typically that collected under higher temperature) is identified as the target PDF and the second PDF is then morphed by "stretching" (changing the r-axis to simulate a uniform lattice expansion), "smearing" (broadening peaks through a uniform convolution to simulate increased thermal motion), and -"scaling" (self-explanatory). PDFmorph will vary the amplitude of the +"scaling" (self-explanatory). ``diffpy.morph`` will vary the amplitude of the morphing transformations to obtain the best fit between the morphed and the target PDFs, then plot them on top of each other with the difference plotted below. There are also a few other morphing transformations in the program. -If no morphing transformation is specified, ``PDFmorph`` will return just +If no morphing transformation is specified, ``diffpy.morph`` will return just the plotted PDFs. -Finally, we note that though ``PDFmorph`` should work on other spectra +Finally, we note that though ``diffpy.morph`` should work on other spectra that are not PDFs, it has not been extensively tested beyond the PDF. -To get started, please download our :download:`user manual <../manual/pdfmorph.pdf>` -or visit the :ref:`quick_start`. +To get started, please visit the :ref:`quick_start`. ======= Authors ======= -``PDFmorph`` is developed by members of the Billinge Group at +``diffpy.morph`` is developed by members of the Billinge Group at Columbia University and Brookhaven National Laboratory including Christopher L. Farrow, Christopher J. Wright, Pavol Juhás, Chia-Hao (Timothy) Liu, Andrew Yang, and Simon J. L. Billinge. For a detailed list of contributors see -https://github.com/diffpy/diffpy.pdfmorph/graphs/contributors. +https://github.com/diffpy/diffpy.morph/graphs/contributors. ============ Installation ============ -See the `README `_ +See the `README `_ file included with the distribution. ================= @@ -70,7 +69,7 @@ Table of contents quickstart license release - Package API + Package API ======= Indices diff --git a/doc/source/quickstart.rst b/doc/source/quickstart.rst index dcf21c2a..9d519364 100644 --- a/doc/source/quickstart.rst +++ b/doc/source/quickstart.rst @@ -1,11 +1,16 @@ .. _quick_start: -PDFmorph Tutorial -################# +diffpy.morph Tutorial +##################### + +Welcome! This will be a quick tutorial to accquaint users with ``diffpy.morph`` +and some of what it can do. To see more details and definitions about +the morphs please see the publication describing ``diffpy.morph``. + +To be published: + +* -Welcome! This will be a quick tutorial to accquaint users with PDFmorph -and some of what it can do. For a more detailed tutorial, check out -our :download:`user manual <../manual/pdfmorph.pdf>`. As we described in the README and installation instructions, please make sure that you are familiar with working with your command line terminal @@ -14,22 +19,27 @@ before using this application. Before you've started this tutorial, please ensure that you've installed all necessary software and dependencies. -Basic PDFmorph Workflow -======================= +In this tutorial, we will demonstrate how to use PDFmorph to compare +two +PDFs measured from the same material at different temperatures. +The morphs showcased include "stretch", "scale", and "smear". + +Basic diffpy.morph Workflow +=========================== 1. Open your Terminal or Command Prompt. - 2. If it's not active already, activate your PDFmorph-equipped + 2. If it's not active already, activate your diffpy.morph-equipped conda environment by typing in :: - conda activate + conda activate * If you need to list your available conda environments, run the command ``conda info --envs`` or ``conda env list`` - * Run the ``pdfmorph --help`` command and read over the + * Run the ``diffpy.morph --help`` command and read over the info on that page for a brief overview of some of what we will explore in this tutorial. @@ -51,65 +61,72 @@ Basic PDFmorph Workflow * Note that these files have the ``.gr`` extension, which indicates that they are measured PDFs. The ``.cgr`` file extension indicates that a file is a calculated PDF, such as - those generated by the `PDFgui `_ + those generated by the + `PDFgui `_ program. - 4. First, we will run the PDFmorph application without any morphing + 4. First, we will run the ``diffpy.morph`` application without any morphing and only using one PDF. Type the following command into your command line :: - pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_01.gr + diffpy.morph darkSub_rh20_C_01.gr darkSub_rh20_C_01.gr This should produce two PDF curves which are congruent, resulting in a flat green line underneath them. - 5. Now, we will see PDFmorph run with two different PDFs and no + 5. Now, we will see ``diffpy.morph`` run with two different PDFs and no morphing. Type the following command into your command line :: - pdfmorph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr Without morphing, the difference Rw = 0.407. This indicates that the two PDFs vary drastically. - * While running the ``pdfmorph`` command, it is important + * While running the ``diffpy.morph`` command, it is important to remember that the first PDF file argument you provide (in this case, ``darkSub_rh20_C_01.gr``) is the PDF which will get morphed, while the second PDF file argument you provide (here, ``darkSub_rh20_C_44.gr``) is the PDF which acts as the model and does not get morphed. Hereinafter, we will refer to the first PDF argument as the "morph" - and the second as the "target", as the PDFmorph display + and the second as the "target", as the ``diffpy.morph`` display does. + .. figure:: images/qs_tutorial_unmorphed.png + :align: center + :figwidth: 100% + + Using ``pdfmorph`` to compare two different PDFs without morphing. + 6. Now, we will start the morphing process, which requires us to provide initial guesses for our scaling factor, Gaussian smear, and stretch, separately. We will start with the scaling factor. Begin by typing the command :: - pdfmorph --scale=2 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=2 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr Now, the difference Rw = 1.457, a significant increase from our value previously. We must modify our initial value for the scaling factor and do so until we see a reduction in the difference Rw from the unmorphed value. Type :: - pdfmorph --scale=0.9 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.9 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr The difference Rw is now 0.351, lower than our unmorphed - example's value. To see PDFmorph optimize the scale factor, + example's value. To see ``diffpy.morph`` optimize the scale factor, simply drop ``-a`` from the command and type :: - pdfmorph --scale=0.9 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.9 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr - PDFmorph, given a reasonable initial guess, will use find the + ``diffpy.morph``, given a reasonable initial guess, will use find the optimal value for each morphing feature. Here, we see that - PDFmorph displays ``scale = 0.799025`` in the command prompt, + ``diffpy.morph`` displays ``scale = 0.799025`` in the command prompt, meaning that it has found this to be the most optimal value for the scale factor. The difference Rw = 0.330, indicating a better fit than our reasonable initial guess. * It is the choice of the user whether or not to run values - before removing ``-a`` when analyzing data with PDFmorph. + before removing ``-a`` when analyzing data with ``diffpy.morph``. By including it, you allow the possibility to move towards convergence before allowing the program to optimize by removing it; when including it, you may reach a highly @@ -117,13 +134,19 @@ Basic PDFmorph Workflow In this tutorial, we will use it every time to check for convergence. + .. figure:: images/qs_tutorial_scaled.png + :align: center + :figwidth: 100% + + ``PDFmorph`` found an optimal value for the scale factor. + 7. Now, we will examine the Gaussian smearing factor. We provide an initial guess by typing :: - pdfmorph --scale=0.8 --smear=0.5 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.8 --smear=0.5 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr And viewing the results. We've tailored our scale factor to be - close to the value given by PDFmorph, but see that the difference + close to the value given by ``diffpy.morph``, but see that the difference Rw has increased substantially due to our smear value. One approach, as described above, is to remove the ``-a`` from the above command and run it again. @@ -137,7 +160,7 @@ Basic PDFmorph Workflow an effect, we restrict the ``rmin`` and ``rmax`` values to reflect relevant data range by typing :: - pdfmorph --scale=0.8 --smear=0.5 --rmin=1.5 --rmax=30 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.8 --smear=0.5 --rmin=1.5 --rmax=30 darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr Now, we see that the difference Rw = 0.204 and that the optimized ``smear=-0.084138``. @@ -153,7 +176,7 @@ Basic PDFmorph Workflow 8. Finally, we will examine the stretch factor. Provide an initial guess by typing :: - pdfmorph --scale=0.8 --smear=-0.08 --stretch=0.5 --rmin=1.5 --rmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.8 --smear=-0.08 --stretch=0.5 --rmin=1.5 --rmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr And noting that the difference has increased. Before continuing, see if you can see which direction (higher or lower) our initial @@ -162,12 +185,18 @@ Basic PDFmorph Workflow If you cannot, type :: - pdfmorph --scale=0.8 --smear=-0.08 --stretch=0.005 --rmin=1.5 --rmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr + diffpy.morph --scale=0.8 --smear=-0.08 --stretch=0.005 --rmin=1.5 --rmax=30 -a darkSub_rh20_C_01.gr darkSub_rh20_C_44.gr to observe decreased difference and then remove ``-a`` to see the optimized ``--stretch=0.001762``. We have now reached the optimal fit for our PDF! + .. figure:: images/qs_tutorial_morphed.png + :align: center + :figwidth: 100% + + The optimal fit after applying the scale, smear, and stretch morphs. + 9. Now, try it on your own! If you have personally collected or otherwise readily available PDF data, try this process to see if you can morph your PDFs to one another. Many of the parameters @@ -176,14 +205,14 @@ Basic PDFmorph Workflow Enjoy the software! -.. Additional PDFmorph Functionality/Exploration -.. --------------------------------------------- +.. Additional diffpy.morph Functionality/Exploration +.. ------------------------------------------------- .. TODO include undoped PDF example Extra Tutorials =============== -PDFmorph has some more functionalities not showcased in the basic workflow above -(see `pdfmorph --help` for an overview of these functionalities). +``diffpy.morph`` has some more functionalities not showcased in the basic workflow above +(see `diffpy.morph --help` for an overview of these functionalities). Tutorials for these additional functionalities are included below. Additional files for these tutorials can be downloaded :download:`here <../../tutorial/additionalData.zip>`. @@ -194,102 +223,175 @@ Performing Multiple Morphs It may be useful to morph a PDF against multiple targets: for example, you may want to morph a PDF against multiple PDFs measured at various temperatures to determine whether a phase change has occurred. -PDFmorph currently allows users to morph a PDF against all files in a +``diffpy.morph`` currently allows users to morph a PDF against all files in a selected directory and plot resulting :math:`R_w` values from each morph. -1. Within the ``additionalData`` directory, ``cd`` into the ``morphMultiple`` directory. - Inside, you will find multiple PDFs of :math:`SrFe_2As_2` measured at various temperatures. - These PDFs are from `"Atomic Pair Distribution Function Analysis: A primer" `_. -2. Let us start by getting the Rw of ``SrFe2As2_150K.gr`` compared to all other files in the - directory. Run :: +1. Within the ``additionalData`` directory, ``cd`` into the + ``morphsequence`` directory. Inside, you will find multiple PDFs of + :math:`SrFe_2As_2` measured at various temperatures. These PDFs are + from `"Atomic Pair Distribution Function Analysis: A primer" + `_. + +2. Let us start by getting the Rw of ``SrFe2As2_150K.gr`` compared to + all other files in the directory. Run :: + + diffpy.morph SrFe2As2_150K.gr . --multiple-targets + + The multiple tag indicates we are comparing PDF file (first input) + against all PDFs in a directory (second input). Our choice of file + was ``SeFe2As2_150K.gr`` and directory was the cwd, which should be + ``morphsequence``. + +.. figure:: images/ex_tutorial_bar.png + :align: center + :figwidth: 100% - pdfmorph SrFe2As2_150K.gr . --multiple-targets + Bar chart of :math:`R_W` values for each target file. Target files are + listed in ASCII sort order. - The multiple tag indicates we are comparing PDF file (first input) against all PDFs in - a directory (second input). Our choice of file was ``SeFe2As2_150K.gr`` - and directory was the cwd, which should be ``morphMultiple``. -3. After running this, we get chart of Rw values for each target file. However, this chart can - be a bit confusing to interpret. To get a more understandable plot, run :: +3. After running this, we get chart of Rw values for each target file. + However, this chart can be a bit confusing to interpret. To get a + more understandable plot, run :: - pdfmorph SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature + diffpy.morph SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature - This plots the Rw against the temperature parameter value provided at the top of each file. - Parameters are entries of the form `` = `` and are located - above the ``r`` versus ``gr`` table in each PDF file. -4. Between 192K and 198K, the Rw has a sharp increase, indicating that we may have a phase change. - To confirm, let us now apply morphs onto ``SrFe2As2_150K.gr`` with all other files in ``morphMultiple`` - as targets :: + This plots the Rw against the temperature parameter value provided + at the top of each file. Parameters are entries of the form + `` = `` and are located above + the ``r`` versus ``gr`` table in each PDF file.:: - pdfmorph --scale=1 --stretch=0 SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature + # SrFe2As2_150K.gr + [PDF Parameters] + temperature = 150 + wavelength = 0.1 + ... + +.. figure:: images/ex_tutorial_temp.png + :align: center + :figwidth: 100% + + The :math:`R_W` plotted against the temperature the target PDF was + measured at. + +4. Between 192K and 198K, the Rw has a sharp increase, indicating that + we may have a phase change. To confirm, let us now apply morphs + onto `` SrFe2As2_150K.gr`` with all other files in + ``morphsequence`` as targets :: + + diffpy.morph --scale=1 --stretch=0 SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature + + Note that we are not applying a smear since it takes a long time to + apply and does not significantly change the Rw values in this example. - Note that we are not applying a smear since it takes a long time to apply and does not significantly - change the Rw values in this example. 5. We should now see a sharper increase in Rw between 192K and 198K. + 6. Go back to the terminal to see optimized morphing parameters from each morph. -7. On the morph with ``SrFe2As2_192K.gr`` as target, ``scale = 0.972085`` and ``stretch = 0.000508`` - and with ``SrFe2As2_198K.gr`` as target, ``scale = 0.970276`` and ``stretch = 0.000510``. - These are very similar, meaning that thermal lattice expansion (accounted for by ``stretch``) - is not occurring. This, coupled with the fact that the Rw significantly increases suggests - a phase change in this temperature regime. (In fact, :math:`SrFe_2As_2` does transition from - orthorhombic at lower temperature to tetragonal at higher temperature!) + +7. On the morph with ``SrFe2As2_192K.gr`` as target, ``scale = + 0.972085`` and ``stretch = 0.000508`` and with ``SrFe2As2_198K.gr`` + as target, ``scale = 0.970276`` and ``stretch = 0.000510``. These + are very similar, meaning that thermal lattice expansion (accounted + for by ``stretch``) is not occurring. This, coupled with the fact + that the Rw significantly increases suggests a phase change in this + temperature regime. (In fact, :math:`SrFe_2As_2` does transition + from orthorhombic at lower temperature to tetragonal at higher + temperature!). More sophisticated analysis can be done with + `PDFgui `_. + +8. Finally, let us save all the morphed PDFs into a directory + named ``saved-morphs``. :: + + pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple-targets \ + --sort-by=temperature --plot-parameter=stretch \ + --save=saved-morphs + + Entering the directory with ``cd`` and viewing its contents with + ``ls``, we see a file named ``morph-reference-table.txt`` with data + about the input morph parameters and re- fined output parameters + and a directory named ``morphs`` containing all the morphed + PDFs. See the ``--save-names-file`` option to see how you can set + the names for these saved morphs! Nanoparticle Shape Effects -------------------------- A nanoparticle's finite size and shape can affect the shape of its PDF. -We can use PDFmorph to morph a bulk material PDF to simulate these shape effects. +We can use ``diffpy.morph`` to morph a bulk material PDF to simulate these shape effects. Currently, the supported nanoparticle shapes include: spheres and spheroids. -* Within the ``additionalData`` directory, ``cd`` into the ``morphShape`` subdirectory. - Inside, you will find a sample Ni bulk material PDF ``Ni_bulk.gr``. - This PDF is from `"Atomic Pair Distribution Function Analysis: A primer" `_. +* Within the ``additionalData`` directory, ``cd`` into the + ``morphShape`` subdirectory. Inside, you will find a sample Ni bulk + material PDF ``Ni_bulk.gr``. This PDF is from `"Atomic Pair + Distribution Function Analysis: + A primer" `_. There are also multiple ``.cgr`` files with calculated Ni nanoparticle PDFs. -* Let us apply various shape effect morphs on the bulk material to reproduce these calculated PDFs. +* Let us apply various shape effect morphs on the bulk material to + reproduce these calculated PDFs. * Spherical Shape - 1. The ``Ni_nano_sphere.cgr`` file contains a generated spherical nanoparticle with unknown radius. - First, let us plot ``Ni_blk.gr`` against ``Ni_nano_sphere.cgr`` :: + 1. The ``Ni_nano_sphere.cgr`` file contains a generated + spherical nanoparticle with unknown radius. First, let us + plot ``Ni_blk.gr`` against ``Ni_nano_sphere.cgr`` :: - pdfmorph Ni_bulk.gr Ni_nano_sphere.cgr + diffpy.morph Ni_bulk.gr Ni_nano_sphere.cgr Despite the two being the same material, the Rw is quite large. To reduce the Rw, we will apply spherical shape effects onto the PDF. - However, in order to do so, we first need the radius of the spherical nanoparticle. - 2. To get the radius, we can first observe a plot of ``Ni_nano_sphere.cgr`` :: + However, in order to do so, we first need the radius of the + spherical nanoparticle. - pdfmorph Ni_nano_sphere.cgr Ni_nano_sphere.cgr + 2. To get the radius, we can first observe a plot of + ``Ni_nano_sphere.cgr`` :: - 3. Nanoparticles tend to have broader peaks at r-values larger than the particle size, - corresponding to the much weaker correlations between molecules. - On our plot, beyond r=22.5, peaks are too broad to be visible, - indicating our particle size to be about 22.4. - The approximate radius of a sphere would be half of that, or 11.2. - 4. Now, we are ready to perform a morph applying spherical effects. To do so, we use the ``--radius`` parameter :: + diffpy.morph Ni_nano_sphere.cgr Ni_nano_sphere.cgr - pdfmorph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11.2 -a + 3. Nanoparticles tend to have broader peaks at r-values larger + than the particle size, corresponding to the much weaker + correlations between molecules. On our plot, beyond r=22.5, + peaks are too broad to be visible, indicating our particle + size to be about 22.4. The approximate radius of a sphere + would be half of that, or 11.2. - 5. We can see that the Rw value has significantly decreased from before. Run without the ``-a`` tag to refine :: - pdfmorph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11.2 + 4. Now, we are ready to perform a morph applying spherical + effects. To do so, we use the ``--radius`` parameter :: + + diffpy.morph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11.2 -a + + 5. We can see that the Rw value has significantly decreased + from before. Run without the ``-a`` tag to refine :: + + diffpy.morph Ni_bulk.gr Ni_nano_sphere.cgr --radius=11.2 + + 6. After refining, we see the actual radius of the + nanoparticle was closer to 12. - 6. After refining, we see the actual radius of the nanoparticle was closer to 12. * Spheroidal Shape - 1. The ``Ni_nano_spheroid.cgr`` file contains a calculated spheroidal Ni nanoparticle. - Again, we can begin by plotting the bulk material against our nanoparticle :: - pdfmorph Ni_bulk.gr Ni_nano_spheroid.cgr + 1. The ``Ni_nano_spheroid.cgr`` file contains a calculated + spheroidal Ni nanoparticle. Again, we can begin by plotting + the bulk material against our nanoparticle :: + + diffpy.morph Ni_bulk.gr Ni_nano_spheroid.cgr + + 2. Inside the ``Ni_nano_spheroid.cgr`` file, we are given that + the equatorial radius is 12 and polar radius is 6. This is + enough information to define our spheroid. To apply + spheroid shape effects onto our bulk, run :: - 2. Inside the ``Ni_nano_spheroid.cgr`` file, we are given that the equatorial radius is 12 and polar radius is 6. - This is enough information to define our spheroid. To apply spheroid shape effects onto our bulk, run :: + diffpy.morph Ni_bulk.gr Ni_nano_spheroid.cgr --radius=12 --pradius=6 -a - pdfmorph Ni_bulk.gr Ni_nano_spheroid.cgr --radius=12 --pradius=6 -a + Note that the equatorial radius corresponds to the + ``--radius`` parameter and polar radius to ``--pradius``. - Note that the equatorial radius corresponds to the ``--radius`` parameter and polar radius to ``--pradius``. 3. Remove the ``-a`` tag to refine. -There is also support for morphing from a nanoparticle to a bulk. When applying the inverse morphs, -it is recommended to set ``--rmax=psize`` where ``psize`` is the longest diameter of the nanoparticle. +There is also support for morphing from a nanoparticle to a bulk. When +applying the inverse morphs, it is recommended to set ``--rmax=psize`` +where ``psize`` is the longest diameter of the nanoparticle. Bug Reports =========== diff --git a/environment.yml b/environment.yml index a46b257d..582b2ccc 100644 --- a/environment.yml +++ b/environment.yml @@ -1,4 +1,4 @@ -name: diffpy.pdfmorph +name: diffpy.morph channels: - conda-forge dependencies: diff --git a/news/diffpy_morph.rst b/news/diffpy_morph.rst new file mode 100644 index 00000000..52beb663 --- /dev/null +++ b/news/diffpy_morph.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* Renamed PDFmorph to diffpy.morph + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/news/rm_texinfo.rst b/news/rm_texinfo.rst new file mode 100644 index 00000000..8e6242f0 --- /dev/null +++ b/news/rm_texinfo.rst @@ -0,0 +1,23 @@ +**Added:** + +* manual information is added into online docs. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* manual. + +**Fixed:** + +* + +**Security:** + +* diff --git a/pyproject.toml b/pyproject.toml index 7618ba13..f007f315 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,7 +3,7 @@ requires = ["setuptools>=62.0", "setuptools-git-versioning>=2.0"] build-backend = "setuptools.build_meta" [project] -name = "diffpy.pdfmorph" +name = "diffpy.morph" dynamic=['version', 'dependencies'] authors = [ { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" }, @@ -33,11 +33,11 @@ classifiers = [ ] [project.scripts] -pdfmorph = "diffpy.pdfmorph.pdfmorphapp:main" +"diffpy.morph" = "diffpy.morph.morphapp:main" [project.urls] -Homepage = "https://github.com/diffpy/diffpy.pdfmorph/" -Issues = "https://github.com/diffpy/diffpy.pdfmorph/issues/" +Homepage = "https://github.com/diffpy/diffpy.morph/" +Issues = "https://github.com/diffpy/diffpy.morph/issues/" [tool.setuptools-git-versioning] enabled = true diff --git a/src/diffpy/__init__.py b/src/diffpy/__init__.py index 5a43b52f..38fef756 100644 --- a/src/diffpy/__init__.py +++ b/src/diffpy/__init__.py @@ -13,7 +13,7 @@ # ############################################################################## -"""pdfmorph - tools for manipulating and comparing PDF data. +"""morph - tools for manipulating and comparing PDF data. """ diff --git a/src/diffpy/pdfmorph/__init__.py b/src/diffpy/morph/__init__.py similarity index 86% rename from src/diffpy/pdfmorph/__init__.py rename to src/diffpy/morph/__init__.py index db1b45ee..b1006e3c 100644 --- a/src/diffpy/pdfmorph/__init__.py +++ b/src/diffpy/morph/__init__.py @@ -7,7 +7,7 @@ # File coded by: Billinge Group members and community contributors. # # See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.pdfmorph/graphs/contributors +# https://github.com/diffpy/diffpy.morph/graphs/contributors # # See LICENSE.rst for license information. # @@ -19,7 +19,7 @@ __save_morph_as__ = "save_morph_as" # package version -from diffpy.pdfmorph.version import __version__ +from diffpy.morph.version import __version__ # silence the pyflakes syntax checker assert __version__ or True diff --git a/src/diffpy/pdfmorph/log.py b/src/diffpy/morph/log.py similarity index 89% rename from src/diffpy/pdfmorph/log.py rename to src/diffpy/morph/log.py index 945f1a73..7e49af6b 100644 --- a/src/diffpy/pdfmorph/log.py +++ b/src/diffpy/morph/log.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -23,11 +23,11 @@ import logging # logging configuration -plog = logging.getLogger("diffpy.pdfmorph") +plog = logging.getLogger("diffpy.morph") def set_verbosity(vb): - """Set verbosity of the pdfmorph logger. + """Set verbosity of the diffpy.morph logger. Parameters ---------- diff --git a/src/diffpy/pdfmorph/pdfmorph_api.py b/src/diffpy/morph/morph_api.py similarity index 95% rename from src/diffpy/pdfmorph/pdfmorph_api.py rename to src/diffpy/morph/morph_api.py index d87249d7..65b0fa66 100644 --- a/src/diffpy/pdfmorph/pdfmorph_api.py +++ b/src/diffpy/morph/morph_api.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2018 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -24,9 +24,9 @@ import matplotlib.pyplot as plt -from diffpy.pdfmorph import morph_helpers, morphs -from diffpy.pdfmorph import refine as ref -from diffpy.pdfmorph import tools +from diffpy.morph import morph_helpers, morphs +from diffpy.morph import refine as ref +from diffpy.morph import tools # map of operation dict # TODO: include morphing on psize @@ -73,7 +73,7 @@ def morph_default_config(**kwargs): return rv -def pdfmorph( +def morph( x_morph, y_morph, x_target, @@ -141,7 +141,7 @@ def pdfmorph( morph_rv_dict: dict A dictionary contains following key-value pairs: - - morph_chain: diffpy.pdfmorph.morphs.morphchain.MorphChain + - morph_chain: diffpy.morph.morphs.morphchain.MorphChain The instance of processed morph chain. Calling ``x_morph, y_morph, x_target, y_target = morph_chain.xyallout`` @@ -158,11 +158,11 @@ def pdfmorph( Examples -------- # morphing (x_morph, y_morph) pair to (x_target, y_target) pair with - scaling from diffpy.pdfmorph.pdfmorph_api import pdfmorph, + scaling from diffpy.morph.morph_api import morph, morph_default_config, plot_morph morph_cfg = morph_default_config(scale=1.01) - morph_rv_dict = pdfmorph(x_morph, y_morph, x_target, y_target, **morph_cfg) + morph_rv_dict = morph(x_morph, y_morph, x_target, y_target, **morph_cfg) # plot morhing result plot_morph(morph_rv_dict['morph_chain']) @@ -256,7 +256,7 @@ def plot_morph(chain, ax=None, **kwargs): Parameters ---------- - chain: diffpy.pdfmorph.morphs.morphchain.MorphChain + chain: diffpy.morph.morphs.morphchain.MorphChain An instance of processed morph chain. ax: matplotlib.axes.Axes, optional An instance of Axes class to plot the morphing result. diff --git a/src/diffpy/pdfmorph/morph_helpers/__init__.py b/src/diffpy/morph/morph_helpers/__init__.py similarity index 73% rename from src/diffpy/pdfmorph/morph_helpers/__init__.py rename to src/diffpy/morph/morph_helpers/__init__.py index 271ba4f9..46b8fe5b 100644 --- a/src/diffpy/pdfmorph/morph_helpers/__init__.py +++ b/src/diffpy/morph/morph_helpers/__init__.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -14,12 +14,8 @@ """List of helpers for certain morphing operations (currently only used for smear).""" -from diffpy.pdfmorph.morph_helpers.transformpdftordf import ( - TransformXtalPDFtoRDF, -) -from diffpy.pdfmorph.morph_helpers.transformrdftopdf import ( - TransformXtalRDFtoPDF, -) +from diffpy.morph.morph_helpers.transformpdftordf import TransformXtalPDFtoRDF +from diffpy.morph.morph_helpers.transformrdftopdf import TransformXtalRDFtoPDF # List of helpers morph_helpers = [ diff --git a/src/diffpy/pdfmorph/morph_helpers/transformpdftordf.py b/src/diffpy/morph/morph_helpers/transformpdftordf.py similarity index 93% rename from src/diffpy/pdfmorph/morph_helpers/transformpdftordf.py rename to src/diffpy/morph/morph_helpers/transformpdftordf.py index 91acf26a..556edcbf 100644 --- a/src/diffpy/pdfmorph/morph_helpers/transformpdftordf.py +++ b/src/diffpy/morph/morph_helpers/transformpdftordf.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -18,7 +18,7 @@ """ -from diffpy.pdfmorph.morphs.morph import LABEL_GR, LABEL_RA, LABEL_RR, Morph +from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, LABEL_RR, Morph class TransformXtalPDFtoRDF(Morph): diff --git a/src/diffpy/pdfmorph/morph_helpers/transformrdftopdf.py b/src/diffpy/morph/morph_helpers/transformrdftopdf.py similarity index 94% rename from src/diffpy/pdfmorph/morph_helpers/transformrdftopdf.py rename to src/diffpy/morph/morph_helpers/transformrdftopdf.py index 58bf958f..4dce9731 100644 --- a/src/diffpy/pdfmorph/morph_helpers/transformrdftopdf.py +++ b/src/diffpy/morph/morph_helpers/transformrdftopdf.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -20,7 +20,7 @@ import numpy -from diffpy.pdfmorph.morphs.morph import LABEL_GR, LABEL_RA, LABEL_RR, Morph +from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, LABEL_RR, Morph class TransformXtalRDFtoPDF(Morph): diff --git a/src/diffpy/pdfmorph/pdfmorph_io.py b/src/diffpy/morph/morph_io.py similarity index 95% rename from src/diffpy/pdfmorph/pdfmorph_io.py rename to src/diffpy/morph/morph_io.py index e454b1dc..722771c9 100644 --- a/src/diffpy/pdfmorph/pdfmorph_io.py +++ b/src/diffpy/morph/morph_io.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -21,8 +21,8 @@ import numpy -import diffpy.pdfmorph.tools as tools -from diffpy.pdfmorph import __save_morph_as__ +import diffpy.morph.tools as tools +from diffpy.morph import __save_morph_as__ def single_morph_output( @@ -78,7 +78,7 @@ def single_morph_output( # Saving to file if save_file is not None: path_name = str(Path(morph_file).resolve()) - header = "# PDF created by pdfmorph\n" + header = "# PDF created by diffpy.morph\n" header += f"# from {path_name}" header_verbose = f"{morphs_in}\n{morphs_out}" @@ -109,14 +109,14 @@ def create_morphs_directory(save_directory): """Create a directory for saving multiple morphed PDFs. Takes in a user-given path to a directory save_directory and create a - subdirectory named Morphs. PDFmorph will save all morphs into the Morphs - subdirectory while metadata about the morphs will be stored in + subdirectory named Morphs. diffpy.morph will save all morphs into the + Morphs subdirectory while metadata about the morphs will be stored in save_directory outside Morphs. Parameters ---------- save_directory - Path to a directory. PDFmorph will save all generated files within + Path to a directory. diffpy.morph will save all generated files within this directory. Returns @@ -222,7 +222,7 @@ def multiple_morph_output( Otherwise, leave blank. field_list: list List of field values for each target PDF. - Generated by diffpy.pdfmorph.tools.field_sort(). + Generated by diffpy.morph.tools.field_sort(). morph_file Name of the morphed PDF file. Required to give summary data after saving to a directory. @@ -296,7 +296,7 @@ def multiple_morph_output( morph_path_name = str(Path(morph_file).resolve()) target_path_name = str(Path(target_directory).resolve()) - header = "# Data generated by pdfmorph\n" + header = "# Data generated by diffpy.morph\n" if not mm: header += f"# from morphing {morph_path_name}\n" header += f"# with target directory {target_path_name}" diff --git a/src/diffpy/pdfmorph/pdfmorphapp.py b/src/diffpy/morph/morphapp.py similarity index 98% rename from src/diffpy/pdfmorph/pdfmorphapp.py rename to src/diffpy/morph/morphapp.py index c8280897..b8418c70 100755 --- a/src/diffpy/pdfmorph/pdfmorphapp.py +++ b/src/diffpy/morph/morphapp.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -18,14 +18,14 @@ import sys from pathlib import Path -import diffpy.pdfmorph.morph_helpers as helpers -import diffpy.pdfmorph.morphs as morphs -import diffpy.pdfmorph.pdfmorph_io as io -import diffpy.pdfmorph.pdfplot as pdfplot -import diffpy.pdfmorph.refine as refine -import diffpy.pdfmorph.tools as tools -from diffpy.pdfmorph import __save_morph_as__ -from diffpy.pdfmorph.version import __version__ +import diffpy.morph.morph_helpers as helpers +import diffpy.morph.morph_io as io +import diffpy.morph.morphs as morphs +import diffpy.morph.pdfplot as pdfplot +import diffpy.morph.refine as refine +import diffpy.morph.tools as tools +from diffpy.morph import __save_morph_as__ +from diffpy.morph.version import __version__ def create_option_parser(): @@ -59,8 +59,8 @@ def custom_error(self, msg): [ "Please report bugs to diffpy-users@googlegroups.com.", ( - "For more information, see the PDFmorph website at " - "https://www.diffpy.org/diffpy.pdfmorph." + "For more information, see the diffpy.morph website at " + "https://www.diffpy.org/diffpy.morph." ), ] ), @@ -371,7 +371,7 @@ def custom_error(self, msg): "as follows: each target PDF is an entry in NAMESFILE. For each " "entry, there should be a key {__save_morph_as__} whose value " "specifies the name to save the manipulated PDF as. An example " - ".json serial file is shown in the PDFmorph manual." + ".json serial file is shown in the diffpy.morph manual." ), ) group.add_option( @@ -987,7 +987,7 @@ def multiple_morphs(parser, opts, pargs, stdout_flag=True): def getPDFFromFile(fn): - from diffpy.pdfmorph.tools import readPDF + from diffpy.morph.tools import readPDF try: r, gr = readPDF(fn) diff --git a/src/diffpy/pdfmorph/morphs/__init__.py b/src/diffpy/morph/morphs/__init__.py similarity index 52% rename from src/diffpy/pdfmorph/morphs/__init__.py rename to src/diffpy/morph/morphs/__init__.py index 37c5d4ef..3cc0fdc9 100644 --- a/src/diffpy/pdfmorph/morphs/__init__.py +++ b/src/diffpy/morph/morphs/__init__.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -17,16 +17,16 @@ """ -from diffpy.pdfmorph.morphs.morph import Morph # noqa: F401 -from diffpy.pdfmorph.morphs.morphchain import MorphChain # noqa: F401 -from diffpy.pdfmorph.morphs.morphishape import MorphISphere, MorphISpheroid -from diffpy.pdfmorph.morphs.morphresolution import MorphResolutionDamping -from diffpy.pdfmorph.morphs.morphrgrid import MorphRGrid -from diffpy.pdfmorph.morphs.morphscale import MorphScale -from diffpy.pdfmorph.morphs.morphshape import MorphSphere, MorphSpheroid -from diffpy.pdfmorph.morphs.morphshift import MorphShift -from diffpy.pdfmorph.morphs.morphsmear import MorphSmear -from diffpy.pdfmorph.morphs.morphstretch import MorphStretch +from diffpy.morph.morphs.morph import Morph # noqa: F401 +from diffpy.morph.morphs.morphchain import MorphChain # noqa: F401 +from diffpy.morph.morphs.morphishape import MorphISphere, MorphISpheroid +from diffpy.morph.morphs.morphresolution import MorphResolutionDamping +from diffpy.morph.morphs.morphrgrid import MorphRGrid +from diffpy.morph.morphs.morphscale import MorphScale +from diffpy.morph.morphs.morphshape import MorphSphere, MorphSpheroid +from diffpy.morph.morphs.morphshift import MorphShift +from diffpy.morph.morphs.morphsmear import MorphSmear +from diffpy.morph.morphs.morphstretch import MorphStretch # List of morphs morphs = [ diff --git a/src/diffpy/pdfmorph/morphs/morph.py b/src/diffpy/morph/morphs/morph.py similarity index 99% rename from src/diffpy/pdfmorph/morphs/morph.py rename to src/diffpy/morph/morphs/morph.py index 73a6f617..0b7cb543 100644 --- a/src/diffpy/pdfmorph/morphs/morph.py +++ b/src/diffpy/morph/morphs/morph.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. diff --git a/src/diffpy/pdfmorph/morphs/morphchain.py b/src/diffpy/morph/morphs/morphchain.py similarity index 99% rename from src/diffpy/pdfmorph/morphs/morphchain.py rename to src/diffpy/morph/morphs/morphchain.py index 4882c547..1dc05b41 100644 --- a/src/diffpy/pdfmorph/morphs/morphchain.py +++ b/src/diffpy/morph/morphs/morphchain.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. diff --git a/src/diffpy/pdfmorph/morphs/morphishape.py b/src/diffpy/morph/morphs/morphishape.py similarity index 92% rename from src/diffpy/pdfmorph/morphs/morphishape.py rename to src/diffpy/morph/morphs/morphishape.py index 91e24a2a..5cf3da91 100644 --- a/src/diffpy/pdfmorph/morphs/morphishape.py +++ b/src/diffpy/morph/morphs/morphishape.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -21,8 +21,8 @@ class MorphISpheroid -- apply inverse spheroidal shape function import numpy -from diffpy.pdfmorph.morphs.morph import LABEL_GR, LABEL_RA, Morph -from diffpy.pdfmorph.morphs.morphshape import _sphericalCF, _spheroidalCF +from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph +from diffpy.morph.morphs.morphshape import _sphericalCF, _spheroidalCF class MorphISphere(Morph): diff --git a/src/diffpy/pdfmorph/morphs/morphresolution.py b/src/diffpy/morph/morphs/morphresolution.py similarity index 92% rename from src/diffpy/pdfmorph/morphs/morphresolution.py rename to src/diffpy/morph/morphs/morphresolution.py index e0011590..a7246ad3 100644 --- a/src/diffpy/pdfmorph/morphs/morphresolution.py +++ b/src/diffpy/morph/morphs/morphresolution.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -20,7 +20,7 @@ import numpy -from diffpy.pdfmorph.morphs.morph import LABEL_RA, LABEL_RR, Morph +from diffpy.morph.morphs.morph import LABEL_RA, LABEL_RR, Morph class MorphResolutionDamping(Morph): diff --git a/src/diffpy/pdfmorph/morphs/morphrgrid.py b/src/diffpy/morph/morphs/morphrgrid.py similarity index 96% rename from src/diffpy/pdfmorph/morphs/morphrgrid.py rename to src/diffpy/morph/morphs/morphrgrid.py index 60808eaa..dc9b68d3 100644 --- a/src/diffpy/pdfmorph/morphs/morphrgrid.py +++ b/src/diffpy/morph/morphs/morphrgrid.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -20,7 +20,7 @@ import numpy -from diffpy.pdfmorph.morphs.morph import LABEL_GR, LABEL_RA, Morph +from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph # roundoff tolerance for selecting bounds on arrays. epsilon = 1e-8 diff --git a/src/diffpy/pdfmorph/morphs/morphscale.py b/src/diffpy/morph/morphs/morphscale.py similarity index 91% rename from src/diffpy/pdfmorph/morphs/morphscale.py rename to src/diffpy/morph/morphs/morphscale.py index 0251b776..2f5c6b4d 100644 --- a/src/diffpy/pdfmorph/morphs/morphscale.py +++ b/src/diffpy/morph/morphs/morphscale.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -18,7 +18,7 @@ """ -from diffpy.pdfmorph.morphs.morph import LABEL_GR, LABEL_RA, Morph +from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph class MorphScale(Morph): diff --git a/src/diffpy/pdfmorph/morphs/morphshape.py b/src/diffpy/morph/morphs/morphshape.py similarity index 97% rename from src/diffpy/pdfmorph/morphs/morphshape.py rename to src/diffpy/morph/morphs/morphshape.py index 382c3cb2..9aae3d78 100644 --- a/src/diffpy/pdfmorph/morphs/morphshape.py +++ b/src/diffpy/morph/morphs/morphshape.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -24,7 +24,7 @@ class MorphSpheroid -- apply a spheroidal shape function to the morph from numpy import arctanh as atanh from numpy import sqrt -from diffpy.pdfmorph.morphs.morph import LABEL_GR, LABEL_RA, Morph +from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph class MorphSphere(Morph): diff --git a/src/diffpy/pdfmorph/morphs/morphshift.py b/src/diffpy/morph/morphs/morphshift.py similarity index 93% rename from src/diffpy/pdfmorph/morphs/morphshift.py rename to src/diffpy/morph/morphs/morphshift.py index d6d2d2f5..b3ac8818 100644 --- a/src/diffpy/pdfmorph/morphs/morphshift.py +++ b/src/diffpy/morph/morphs/morphshift.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -20,7 +20,7 @@ import numpy -from diffpy.pdfmorph.morphs.morph import LABEL_GR, LABEL_RA, Morph +from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph class MorphShift(Morph): diff --git a/src/diffpy/pdfmorph/morphs/morphsmear.py b/src/diffpy/morph/morphs/morphsmear.py similarity index 95% rename from src/diffpy/pdfmorph/morphs/morphsmear.py rename to src/diffpy/morph/morphs/morphsmear.py index 8161e50d..2495ee38 100644 --- a/src/diffpy/pdfmorph/morphs/morphsmear.py +++ b/src/diffpy/morph/morphs/morphsmear.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -20,7 +20,7 @@ import numpy -from diffpy.pdfmorph.morphs.morph import LABEL_RA, LABEL_RR, Morph +from diffpy.morph.morphs.morph import LABEL_RA, LABEL_RR, Morph class MorphSmear(Morph): diff --git a/src/diffpy/pdfmorph/morphs/morphstretch.py b/src/diffpy/morph/morphs/morphstretch.py similarity index 92% rename from src/diffpy/pdfmorph/morphs/morphstretch.py rename to src/diffpy/morph/morphs/morphstretch.py index 88c494e1..6b99caea 100644 --- a/src/diffpy/pdfmorph/morphs/morphstretch.py +++ b/src/diffpy/morph/morphs/morphstretch.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. @@ -20,7 +20,7 @@ import numpy -from diffpy.pdfmorph.morphs.morph import LABEL_GR, LABEL_RA, Morph +from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph class MorphStretch(Morph): diff --git a/src/diffpy/pdfmorph/pdfplot.py b/src/diffpy/morph/pdfplot.py similarity index 99% rename from src/diffpy/pdfmorph/pdfplot.py rename to src/diffpy/morph/pdfplot.py index 5dd4d690..9d4dd06a 100644 --- a/src/diffpy/pdfmorph/pdfplot.py +++ b/src/diffpy/morph/pdfplot.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2008 Trustees of the Columbia University # in the City of New York. All rights reserved. diff --git a/src/diffpy/pdfmorph/refine.py b/src/diffpy/morph/refine.py similarity index 98% rename from src/diffpy/pdfmorph/refine.py rename to src/diffpy/morph/refine.py index 9519880b..e1f55ac3 100644 --- a/src/diffpy/pdfmorph/refine.py +++ b/src/diffpy/morph/refine.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. diff --git a/src/diffpy/pdfmorph/tools.py b/src/diffpy/morph/tools.py similarity index 99% rename from src/diffpy/pdfmorph/tools.py rename to src/diffpy/morph/tools.py index 09f96ec3..f9b024dd 100644 --- a/src/diffpy/pdfmorph/tools.py +++ b/src/diffpy/morph/tools.py @@ -1,7 +1,7 @@ #!/usr/bin/env python ############################################################################## # -# diffpy.pdfmorph by DANSE Diffraction group +# diffpy.morph by DANSE Diffraction group # Simon J. L. Billinge # (c) 2010 Trustees of the Columbia University # in the City of New York. All rights reserved. diff --git a/src/diffpy/pdfmorph/version.py b/src/diffpy/morph/version.py similarity index 95% rename from src/diffpy/pdfmorph/version.py rename to src/diffpy/morph/version.py index cf614327..1077d2ca 100644 --- a/src/diffpy/pdfmorph/version.py +++ b/src/diffpy/morph/version.py @@ -21,6 +21,6 @@ # obtain version information from importlib.metadata import version -__version__ = version("diffpy.pdfmorph") +__version__ = version("diffpy.morph") # End of file diff --git a/tests/debug.py b/tests/debug.py index 908a3940..0d3926c0 100644 --- a/tests/debug.py +++ b/tests/debug.py @@ -16,7 +16,7 @@ """ Convenience module for debugging the unit tests using -python -m diffpy.pdfmorph.tests.debug +python -m diffpy.morph.tests.debug Exceptions raised by failed tests or other errors are not caught. """ diff --git a/tests/run.py b/tests/run.py index 499f63bf..dc27a05b 100644 --- a/tests/run.py +++ b/tests/run.py @@ -7,13 +7,13 @@ # File coded by: Billinge Group members and community contributors. # # See GitHub contributions for a more detailed list of contributors. -# https://github.com/diffpy/diffpy.pdfmorph/graphs/contributors +# https://github.com/diffpy/diffpy.morph/graphs/contributors # # See LICENSE.rst for license information. # ############################################################################## """Convenience module for executing all unit tests with -python -m diffpy.pdfmorph.tests.run +python -m diffpy.morph.tests.run """ import sys diff --git a/tests/test_morph_func.py b/tests/test_morph_func.py index 30b1c54a..3f62f872 100644 --- a/tests/test_morph_func.py +++ b/tests/test_morph_func.py @@ -3,7 +3,7 @@ import numpy as np -from diffpy.pdfmorph.pdfmorph_api import morph_default_config, pdfmorph +from diffpy.morph.morph_api import morph, morph_default_config from tests.test_morphstretch import heaviside @@ -16,7 +16,7 @@ def test_morphfunc_verbose(): x_morph = x_target.copy() y_morph = heaviside(x_target, lb * (1 + stretch), ub * (1 + stretch)) cfg = morph_default_config(stretch=0.1) # off init - pdfmorph(x_morph, y_morph, x_target, y_target, verbose=True, **cfg) + morph(x_morph, y_morph, x_target, y_target, verbose=True, **cfg) def test_fixed_morph_with_morphfunc(): @@ -29,7 +29,7 @@ def test_fixed_morph_with_morphfunc(): y_morph = heaviside(x_target, lb * (1 + stretch), ub * (1 + stretch)) cfg = morph_default_config(stretch=0.1) # off init cfg["scale"] = 30 - pdfmorph( + morph( x_morph, y_morph, x_target, @@ -50,7 +50,7 @@ def test_stretch_with_morphfunc(): x_morph = x_target.copy() y_morph = heaviside(x_target, lb * (1 + stretch), ub * (1 + stretch)) cfg = morph_default_config(stretch=0.1) # off init - morph_rv = pdfmorph(x_morph, y_morph, x_target, y_target, **cfg) + morph_rv = morph(x_morph, y_morph, x_target, y_target, **cfg) morphed_cfg = morph_rv["morphed_config"] # verified they are morphable x1, y1, x0, y0 = morph_rv["morph_chain"].xyallout @@ -72,7 +72,7 @@ def test_scale_with_morphfunc(): y_morph = y_target.copy() y_morph *= scale cfg = morph_default_config(scale=1.5) # off init - morph_rv = pdfmorph(x_morph, y_morph, x_target, y_target, **cfg) + morph_rv = morph(x_morph, y_morph, x_target, y_target, **cfg) morphed_cfg = morph_rv["morphed_config"] # verified they are morphable x1, y1, x0, y0 = morph_rv["morph_chain"].xyallout @@ -93,7 +93,7 @@ def test_smear_with_morph_func(): x_morph = x_target.copy() y_morph = np.exp(-0.5 * ((x_morph - r0) / sigma0) ** 2) cfg = morph_default_config(smear=0.1, scale=1.1, stretch=0.1) # off init - morph_rv = pdfmorph(x_morph, y_morph, x_target, y_target, **cfg) + morph_rv = morph(x_morph, y_morph, x_target, y_target, **cfg) morphed_cfg = morph_rv["morphed_config"] # verified they are morphable x1, y1, x0, y0 = morph_rv["morph_chain"].xyallout diff --git a/tests/test_pdfmorphapp.py b/tests/test_morphapp.py similarity index 99% rename from tests/test_pdfmorphapp.py rename to tests/test_morphapp.py index c1d7cd5d..fa39a2e5 100644 --- a/tests/test_pdfmorphapp.py +++ b/tests/test_morphapp.py @@ -4,7 +4,7 @@ import pytest -from diffpy.pdfmorph.pdfmorphapp import ( +from diffpy.morph.morphapp import ( create_option_parser, multiple_targets, single_morph, diff --git a/tests/test_morphchain.py b/tests/test_morphchain.py index 8a9657b2..92ed0189 100644 --- a/tests/test_morphchain.py +++ b/tests/test_morphchain.py @@ -6,9 +6,9 @@ import numpy import pytest -from diffpy.pdfmorph.morphs.morphchain import MorphChain -from diffpy.pdfmorph.morphs.morphrgrid import MorphRGrid -from diffpy.pdfmorph.morphs.morphscale import MorphScale +from diffpy.morph.morphs.morphchain import MorphChain +from diffpy.morph.morphs.morphrgrid import MorphRGrid +from diffpy.morph.morphs.morphscale import MorphScale # useful variables thisfile = locals().get("__file__", "file.py") diff --git a/tests/test_pdfmorphio.py b/tests/test_morphio.py similarity index 99% rename from tests/test_pdfmorphio.py rename to tests/test_morphio.py index 9794a347..ed4059ff 100644 --- a/tests/test_pdfmorphio.py +++ b/tests/test_morphio.py @@ -4,7 +4,7 @@ import pytest -from diffpy.pdfmorph.pdfmorphapp import ( +from diffpy.morph.morphapp import ( create_option_parser, multiple_targets, single_morph, diff --git a/tests/test_morphpdftordf.py b/tests/test_morphpdftordf.py index 48cd035e..1c39b534 100644 --- a/tests/test_morphpdftordf.py +++ b/tests/test_morphpdftordf.py @@ -6,9 +6,7 @@ import numpy import pytest -from diffpy.pdfmorph.morph_helpers.transformpdftordf import ( - TransformXtalPDFtoRDF, -) +from diffpy.morph.morph_helpers.transformpdftordf import TransformXtalPDFtoRDF # useful variables thisfile = locals().get("__file__", "file.py") diff --git a/tests/test_morphrdftopdf.py b/tests/test_morphrdftopdf.py index f66cb8b1..ee139cc1 100644 --- a/tests/test_morphrdftopdf.py +++ b/tests/test_morphrdftopdf.py @@ -6,9 +6,7 @@ import numpy import pytest -from diffpy.pdfmorph.morph_helpers.transformrdftopdf import ( - TransformXtalRDFtoPDF, -) +from diffpy.morph.morph_helpers.transformrdftopdf import TransformXtalRDFtoPDF # useful variables thisfile = locals().get("__file__", "file.py") diff --git a/tests/test_morphresolution.py b/tests/test_morphresolution.py index a2226228..13a56d8d 100644 --- a/tests/test_morphresolution.py +++ b/tests/test_morphresolution.py @@ -6,7 +6,7 @@ import numpy import pytest -from diffpy.pdfmorph.morphs.morphresolution import MorphResolutionDamping +from diffpy.morph.morphs.morphresolution import MorphResolutionDamping # useful variables thisfile = locals().get("__file__", "file.py") diff --git a/tests/test_morphrgrid.py b/tests/test_morphrgrid.py index 43a957f4..d823dbad 100644 --- a/tests/test_morphrgrid.py +++ b/tests/test_morphrgrid.py @@ -6,7 +6,7 @@ import numpy import pytest -from diffpy.pdfmorph.morphs.morphrgrid import MorphRGrid +from diffpy.morph.morphs.morphrgrid import MorphRGrid # useful variables thisfile = locals().get("__file__", "file.py") diff --git a/tests/test_morphscale.py b/tests/test_morphscale.py index ae20025e..ccabb483 100644 --- a/tests/test_morphscale.py +++ b/tests/test_morphscale.py @@ -6,7 +6,7 @@ import numpy import pytest -from diffpy.pdfmorph.morphs.morphscale import MorphScale +from diffpy.morph.morphs.morphscale import MorphScale # useful variables thisfile = locals().get("__file__", "file.py") diff --git a/tests/test_morphshape.py b/tests/test_morphshape.py index 3d4e9a11..1905ebe8 100644 --- a/tests/test_morphshape.py +++ b/tests/test_morphshape.py @@ -6,8 +6,8 @@ import numpy import pytest -from diffpy.pdfmorph.morphs.morphishape import MorphISpheroid -from diffpy.pdfmorph.morphs.morphshape import MorphSphere, MorphSpheroid +from diffpy.morph.morphs.morphishape import MorphISpheroid +from diffpy.morph.morphs.morphshape import MorphSphere, MorphSpheroid # FIXME: add MorphISphere test diff --git a/tests/test_morphshift.py b/tests/test_morphshift.py index feda66a4..4f2e552b 100644 --- a/tests/test_morphshift.py +++ b/tests/test_morphshift.py @@ -6,7 +6,7 @@ import numpy import pytest -from diffpy.pdfmorph.morphs.morphshift import MorphShift +from diffpy.morph.morphs.morphshift import MorphShift # useful variables thisfile = locals().get("__file__", "file.py") diff --git a/tests/test_morphsmear.py b/tests/test_morphsmear.py index 430a569d..aa431c0e 100644 --- a/tests/test_morphsmear.py +++ b/tests/test_morphsmear.py @@ -6,7 +6,7 @@ import numpy import pytest -from diffpy.pdfmorph.morphs.morphsmear import MorphSmear +from diffpy.morph.morphs.morphsmear import MorphSmear # useful variables thisfile = locals().get("__file__", "file.py") diff --git a/tests/test_morphstretch.py b/tests/test_morphstretch.py index c87cb4a6..37b23a0c 100644 --- a/tests/test_morphstretch.py +++ b/tests/test_morphstretch.py @@ -6,7 +6,7 @@ import numpy import pytest -from diffpy.pdfmorph.morphs.morphstretch import MorphStretch +from diffpy.morph.morphs.morphstretch import MorphStretch # useful variables thisfile = locals().get("__file__", "file.py") diff --git a/tests/test_pdfplot.py b/tests/test_pdfplot.py index c5084f1b..2b6d06af 100644 --- a/tests/test_pdfplot.py +++ b/tests/test_pdfplot.py @@ -5,11 +5,7 @@ import matplotlib.pyplot as plt import numpy as np -from diffpy.pdfmorph.pdfmorph_api import ( - morph_default_config, - pdfmorph, - plot_morph, -) +from diffpy.morph.morph_api import morph, morph_default_config, plot_morph from tests.test_morphstretch import heaviside @@ -23,9 +19,7 @@ def test_plot_morph(): x_morph = x_target.copy() y_morph = heaviside(x_target, lb * (1 + stretch), ub * (1 + stretch)) cfg = morph_default_config(stretch=0.1) # off init - morph_rv = pdfmorph( - x_morph, y_morph, x_target, y_target, verbose=True, **cfg - ) + morph_rv = morph(x_morph, y_morph, x_target, y_target, verbose=True, **cfg) chain = morph_rv["morph_chain"] fig, ax = plt.subplots() l_list = plot_morph(chain, ax) diff --git a/tests/test_refine.py b/tests/test_refine.py index e14ab257..d9cbd6d4 100644 --- a/tests/test_refine.py +++ b/tests/test_refine.py @@ -6,17 +6,13 @@ import numpy import pytest -from diffpy.pdfmorph.morph_helpers.transformpdftordf import ( - TransformXtalPDFtoRDF, -) -from diffpy.pdfmorph.morph_helpers.transformrdftopdf import ( - TransformXtalRDFtoPDF, -) -from diffpy.pdfmorph.morphs.morphchain import MorphChain -from diffpy.pdfmorph.morphs.morphscale import MorphScale -from diffpy.pdfmorph.morphs.morphsmear import MorphSmear -from diffpy.pdfmorph.morphs.morphstretch import MorphStretch -from diffpy.pdfmorph.refine import Refiner +from diffpy.morph.morph_helpers.transformpdftordf import TransformXtalPDFtoRDF +from diffpy.morph.morph_helpers.transformrdftopdf import TransformXtalRDFtoPDF +from diffpy.morph.morphs.morphchain import MorphChain +from diffpy.morph.morphs.morphscale import MorphScale +from diffpy.morph.morphs.morphsmear import MorphSmear +from diffpy.morph.morphs.morphstretch import MorphStretch +from diffpy.morph.refine import Refiner # useful variables thisfile = locals().get("__file__", "file.py") diff --git a/tests/test_tools.py b/tests/test_tools.py index 12d061d1..f0a5b497 100644 --- a/tests/test_tools.py +++ b/tests/test_tools.py @@ -10,7 +10,7 @@ import numpy import pytest -import diffpy.pdfmorph.tools as tools +import diffpy.morph.tools as tools # useful variables thisfile = locals().get("__file__", "file.py") diff --git a/tests/test_version.py b/tests/test_version.py index 21318422..230d27c2 100644 --- a/tests/test_version.py +++ b/tests/test_version.py @@ -1,11 +1,11 @@ """Unit tests for __version__.py """ -import diffpy.pdfmorph +import diffpy.morph def test_package_version(): """Ensure the package version is defined and not set to the initial placeholder.""" - assert hasattr(diffpy.pdfmorph, "__version__") - assert diffpy.pdfmorph.__version__ != "0.0.0" + assert hasattr(diffpy.morph, "__version__") + assert diffpy.morph.__version__ != "0.0.0" diff --git a/tests/testdata/testsaving/succinct/Morph_Reference_Table.txt b/tests/testdata/testsaving/succinct/Morph_Reference_Table.txt index d1b30b88..9759b83d 100644 --- a/tests/testdata/testsaving/succinct/Morph_Reference_Table.txt +++ b/tests/testdata/testsaving/succinct/Morph_Reference_Table.txt @@ -1,4 +1,4 @@ -# Data generated by pdfmorph +# Data generated by diffpy.morph # from morphing FILE # with target directory DIRECTORY diff --git a/tests/testdata/testsaving/succinct/Morphs/mwt_a.cgr b/tests/testdata/testsaving/succinct/Morphs/mwt_a.cgr index 6a17632f..c1b2cb4c 100644 --- a/tests/testdata/testsaving/succinct/Morphs/mwt_a.cgr +++ b/tests/testdata/testsaving/succinct/Morphs/mwt_a.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Labels: [r] [gr] diff --git a/tests/testdata/testsaving/succinct/Morphs/mwt_b.cgr b/tests/testdata/testsaving/succinct/Morphs/mwt_b.cgr index 6a17632f..c1b2cb4c 100644 --- a/tests/testdata/testsaving/succinct/Morphs/mwt_b.cgr +++ b/tests/testdata/testsaving/succinct/Morphs/mwt_b.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Labels: [r] [gr] diff --git a/tests/testdata/testsaving/succinct/Morphs/mwt_c.cgr b/tests/testdata/testsaving/succinct/Morphs/mwt_c.cgr index 6a17632f..c1b2cb4c 100644 --- a/tests/testdata/testsaving/succinct/Morphs/mwt_c.cgr +++ b/tests/testdata/testsaving/succinct/Morphs/mwt_c.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Labels: [r] [gr] diff --git a/tests/testdata/testsaving/succinct/Morphs/mwt_d.cgr b/tests/testdata/testsaving/succinct/Morphs/mwt_d.cgr index 6a17632f..c1b2cb4c 100644 --- a/tests/testdata/testsaving/succinct/Morphs/mwt_d.cgr +++ b/tests/testdata/testsaving/succinct/Morphs/mwt_d.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Labels: [r] [gr] diff --git a/tests/testdata/testsaving/succinct/Morphs/mwt_e.cgr b/tests/testdata/testsaving/succinct/Morphs/mwt_e.cgr index 6a17632f..c1b2cb4c 100644 --- a/tests/testdata/testsaving/succinct/Morphs/mwt_e.cgr +++ b/tests/testdata/testsaving/succinct/Morphs/mwt_e.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Labels: [r] [gr] diff --git a/tests/testdata/testsaving/succinct/Morphs/mwt_f.cgr b/tests/testdata/testsaving/succinct/Morphs/mwt_f.cgr index 6a17632f..c1b2cb4c 100644 --- a/tests/testdata/testsaving/succinct/Morphs/mwt_f.cgr +++ b/tests/testdata/testsaving/succinct/Morphs/mwt_f.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Labels: [r] [gr] diff --git a/tests/testdata/testsaving/succinct/single_succinct_morph.cgr b/tests/testdata/testsaving/succinct/single_succinct_morph.cgr index 6a17632f..c1b2cb4c 100644 --- a/tests/testdata/testsaving/succinct/single_succinct_morph.cgr +++ b/tests/testdata/testsaving/succinct/single_succinct_morph.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Labels: [r] [gr] diff --git a/tests/testdata/testsaving/verbose/Morph_Reference_Table.txt b/tests/testdata/testsaving/verbose/Morph_Reference_Table.txt index 6fc523bc..c849e35f 100644 --- a/tests/testdata/testsaving/verbose/Morph_Reference_Table.txt +++ b/tests/testdata/testsaving/verbose/Morph_Reference_Table.txt @@ -1,4 +1,4 @@ -# Data generated by pdfmorph +# Data generated by diffpy.morph # from morphing FILE # with target directory DIRECTORY diff --git a/tests/testdata/testsaving/verbose/Morphs/mwt_a.cgr b/tests/testdata/testsaving/verbose/Morphs/mwt_a.cgr index f9335ccf..d4ab20ff 100644 --- a/tests/testdata/testsaving/verbose/Morphs/mwt_a.cgr +++ b/tests/testdata/testsaving/verbose/Morphs/mwt_a.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Input morphing parameters: diff --git a/tests/testdata/testsaving/verbose/Morphs/mwt_b.cgr b/tests/testdata/testsaving/verbose/Morphs/mwt_b.cgr index 40186c4b..fd039d17 100644 --- a/tests/testdata/testsaving/verbose/Morphs/mwt_b.cgr +++ b/tests/testdata/testsaving/verbose/Morphs/mwt_b.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Input morphing parameters: diff --git a/tests/testdata/testsaving/verbose/Morphs/mwt_c.cgr b/tests/testdata/testsaving/verbose/Morphs/mwt_c.cgr index 6bf1eb5f..0321f80e 100644 --- a/tests/testdata/testsaving/verbose/Morphs/mwt_c.cgr +++ b/tests/testdata/testsaving/verbose/Morphs/mwt_c.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Input morphing parameters: diff --git a/tests/testdata/testsaving/verbose/Morphs/mwt_d.cgr b/tests/testdata/testsaving/verbose/Morphs/mwt_d.cgr index e5023b18..fa694073 100644 --- a/tests/testdata/testsaving/verbose/Morphs/mwt_d.cgr +++ b/tests/testdata/testsaving/verbose/Morphs/mwt_d.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Input morphing parameters: diff --git a/tests/testdata/testsaving/verbose/Morphs/mwt_e.cgr b/tests/testdata/testsaving/verbose/Morphs/mwt_e.cgr index 1d06ae2e..5ea8d806 100644 --- a/tests/testdata/testsaving/verbose/Morphs/mwt_e.cgr +++ b/tests/testdata/testsaving/verbose/Morphs/mwt_e.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Input morphing parameters: diff --git a/tests/testdata/testsaving/verbose/Morphs/mwt_f.cgr b/tests/testdata/testsaving/verbose/Morphs/mwt_f.cgr index afd8b039..1cf81646 100644 --- a/tests/testdata/testsaving/verbose/Morphs/mwt_f.cgr +++ b/tests/testdata/testsaving/verbose/Morphs/mwt_f.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Input morphing parameters: diff --git a/tests/testdata/testsaving/verbose/single_verbose_morph.cgr b/tests/testdata/testsaving/verbose/single_verbose_morph.cgr index f9335ccf..d4ab20ff 100644 --- a/tests/testdata/testsaving/verbose/single_verbose_morph.cgr +++ b/tests/testdata/testsaving/verbose/single_verbose_morph.cgr @@ -1,4 +1,4 @@ -# PDF created by pdfmorph +# PDF created by diffpy.morph # from PATH # Input morphing parameters: diff --git a/tutorial/PDFmorph_manual.pdf b/tutorial/PDFmorph_manual.pdf deleted file mode 100644 index 779e49f4..00000000 Binary files a/tutorial/PDFmorph_manual.pdf and /dev/null differ diff --git a/doc/manual/pdfmorph.pdf b/tutorial/diffpy.morph_manual.pdf similarity index 100% rename from doc/manual/pdfmorph.pdf rename to tutorial/diffpy.morph_manual.pdf