diffpy.fourigui 0.1.0rc0__tar.gz → 0.2.0__tar.gz

{diffpy_fourigui-0.1.0rc0/src/diffpy.fourigui.egg-info → diffpy_fourigui-0.2.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: diffpy.fourigui
-Version: 0.1.0rc0
+Version: 0.2.0
 Summary: Tool for visualizing 3D diffraction and PDF Images.
 Author-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
 Maintainer-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
@@ -16,17 +16,16 @@ Classifier: Operating System :: MacOS :: MacOS X
 Classifier: Operating System :: Microsoft :: Windows
 Classifier: Operating System :: POSIX
 Classifier: Operating System :: Unix
-Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
 Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: Topic :: Scientific/Engineering :: Chemistry
-Requires-Python: >=3.10
+Requires-Python: <3.14,>=3.11
 Description-Content-Type: text/x-rst
 License-File: LICENSE.rst
 License-File: AUTHORS.rst
 Requires-Dist: h5py
-Requires-Dist: time
 Requires-Dist: tk
 Requires-Dist: matplotlib
 Requires-Dist: numpy
@@ -70,7 +69,13 @@ Requires-Dist: numpy
 
 Tool for visualizing 3D diffraction and PDF Images.
 
-* LONGER DESCRIPTION HERE
+Diffpy.fourigui is a tool to visualize and process 3D data sets written with the Python programming language.
+Diffpy.fourigui always displays one slice perpendicular to one axis and allows scrolling through the 3D data set along
+the given axis with a slider. It shows feedback values such as global and local maxima, minima or NAN ratios.
+The matplotlib panel e.g. for zooming and saving figures is featured. Diffpy.fourigui is designed for the processing of 3D
+atomic pair distribution functions (PDFs). One can load a 3D reciprocal space scattering volume which can be Fourier
+transformed to the 3D PDF. Thereby, one can apply cut off frequencies beyond and below given Q values, compare the
+results and switch between the scattering volume in reciprocal space and 3D PDF in real space.
 
 For more information about the diffpy.fourigui library, please consult our `online documentation <https://diffpy.github.io/diffpy.fourigui>`_.
 
@@ -79,7 +84,9 @@ Citation
 
 If you use diffpy.fourigui in a scientific publication, we would like you to cite this package as
 
-        diffpy.fourigui Package, https://github.com/diffpy/diffpy.fourigui
+        S. Y. Harouna-Mayer, S. Tao, Z. Gong, M. V. Zimmermann, D. Koziej, A.-C. Dippel, and S. J. L. Billinge,
+        `Real-Space Texture and Pole-Figure Analysis Using the 3D Pair Distribution
+        Function on a Platinum Thin Film <https://doi.org/10.1107/S2052252522006674>`_. *IUCrJ* **9 (5)**, 594–603 (2022).
 
 Installation
 ------------
@@ -95,20 +102,18 @@ To add "conda-forge" to the conda channels, run the following in a terminal. ::
 We want to install our packages in a suitable conda environment.
 The following creates and activates a new environment named ``diffpy.fourigui_env`` ::
 
-        conda create -n diffpy.fourigui_env python=3
+        conda create -n diffpy.fourigui_env diffpy.fourigui
         conda activate diffpy.fourigui_env
 
-Then, to fully install ``diffpy.fourigui`` in our active environment, run ::
+To confirm that the installation was successful, type ::
 
-        conda install diffpy.fourigui
+        python -c "import diffpy.fourigui; print(diffpy.fourigui.__version__)"
 
-Another option is to use ``pip`` to download and install the latest release from
-`Python Package Index <https://pypi.python.org>`_.
-To install using ``pip`` into your ``diffpy.fourigui_env`` environment, we will also have to install dependencies ::
-
-        pip install -r https://raw.githubusercontent.com/diffpy/diffpy.fourigui/main/requirements/run.txt
+The output should print the latest version displayed on the badges above.
 
-and then install the package ::
+If the above does not work, you can use ``pip`` to download and install the latest release from
+`Python Package Index <https://pypi.python.org>`_.
+To install using ``pip`` into your ``diffpy.fourigui_env`` environment, type ::
 
         pip install diffpy.fourigui
 
@@ -118,6 +123,11 @@ and run the following ::
 
         pip install .
 
+Getting Started
+---------------
+
+You may consult our `online documentation <https://diffpy.github.io/diffpy.fourigui>`_ for tutorials and API references.
+
 Support and Contribute
 ----------------------
 
@@ -146,7 +156,7 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contribuing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.fourigui/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.fourigui/blob/main/CODE_OF_CONDUCT.rst>`_.
 
 Contact
 -------

{diffpy_fourigui-0.1.0rc0 → diffpy_fourigui-0.2.0}/README.rst

@@ -37,7 +37,13 @@
 
 Tool for visualizing 3D diffraction and PDF Images.
 
-* LONGER DESCRIPTION HERE
+Diffpy.fourigui is a tool to visualize and process 3D data sets written with the Python programming language.
+Diffpy.fourigui always displays one slice perpendicular to one axis and allows scrolling through the 3D data set along
+the given axis with a slider. It shows feedback values such as global and local maxima, minima or NAN ratios.
+The matplotlib panel e.g. for zooming and saving figures is featured. Diffpy.fourigui is designed for the processing of 3D
+atomic pair distribution functions (PDFs). One can load a 3D reciprocal space scattering volume which can be Fourier
+transformed to the 3D PDF. Thereby, one can apply cut off frequencies beyond and below given Q values, compare the
+results and switch between the scattering volume in reciprocal space and 3D PDF in real space.
 
 For more information about the diffpy.fourigui library, please consult our `online documentation <https://diffpy.github.io/diffpy.fourigui>`_.
 
@@ -46,7 +52,9 @@ Citation
 
 If you use diffpy.fourigui in a scientific publication, we would like you to cite this package as
 
-        diffpy.fourigui Package, https://github.com/diffpy/diffpy.fourigui
+        S. Y. Harouna-Mayer, S. Tao, Z. Gong, M. V. Zimmermann, D. Koziej, A.-C. Dippel, and S. J. L. Billinge,
+        `Real-Space Texture and Pole-Figure Analysis Using the 3D Pair Distribution
+        Function on a Platinum Thin Film <https://doi.org/10.1107/S2052252522006674>`_. *IUCrJ* **9 (5)**, 594–603 (2022).
 
 Installation
 ------------
@@ -62,20 +70,18 @@ To add "conda-forge" to the conda channels, run the following in a terminal. ::
 We want to install our packages in a suitable conda environment.
 The following creates and activates a new environment named ``diffpy.fourigui_env`` ::
 
-        conda create -n diffpy.fourigui_env python=3
+        conda create -n diffpy.fourigui_env diffpy.fourigui
         conda activate diffpy.fourigui_env
 
-Then, to fully install ``diffpy.fourigui`` in our active environment, run ::
+To confirm that the installation was successful, type ::
 
-        conda install diffpy.fourigui
+        python -c "import diffpy.fourigui; print(diffpy.fourigui.__version__)"
 
-Another option is to use ``pip`` to download and install the latest release from
-`Python Package Index <https://pypi.python.org>`_.
-To install using ``pip`` into your ``diffpy.fourigui_env`` environment, we will also have to install dependencies ::
-
-        pip install -r https://raw.githubusercontent.com/diffpy/diffpy.fourigui/main/requirements/run.txt
+The output should print the latest version displayed on the badges above.
 
-and then install the package ::
+If the above does not work, you can use ``pip`` to download and install the latest release from
+`Python Package Index <https://pypi.python.org>`_.
+To install using ``pip`` into your ``diffpy.fourigui_env`` environment, type ::
 
         pip install diffpy.fourigui
 
@@ -85,6 +91,11 @@ and run the following ::
 
         pip install .
 
+Getting Started
+---------------
+
+You may consult our `online documentation <https://diffpy.github.io/diffpy.fourigui>`_ for tutorials and API references.
+
 Support and Contribute
 ----------------------
 
@@ -113,7 +124,7 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contribuing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.fourigui/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.fourigui/blob/main/CODE_OF_CONDUCT.rst>`_.
 
 Contact
 -------

{diffpy_fourigui-0.1.0rc0 → diffpy_fourigui-0.2.0}/pyproject.toml

@@ -14,7 +14,7 @@ maintainers = [
 description = "Tool for visualizing 3D diffraction and PDF Images."
 keywords = ['diffraction', 'pdf', 'pair distribution function', 'gui']
 readme = "README.rst"
-requires-python = ">=3.10"
+requires-python = ">=3.11, <3.14"
 classifiers = [
         'Development Status :: 5 - Production/Stable',
         'Environment :: Console',
@@ -25,13 +25,16 @@ classifiers = [
         'Operating System :: Microsoft :: Windows',
         'Operating System :: POSIX',
         'Operating System :: Unix',
-        'Programming Language :: Python :: 3.10',
         'Programming Language :: Python :: 3.11',
         'Programming Language :: Python :: 3.12',
+        'Programming Language :: Python :: 3.13',
         'Topic :: Scientific/Engineering :: Physics',
         'Topic :: Scientific/Engineering :: Chemistry',
 ]
 
+[project.scripts]
+fourigui = "diffpy.fourigui.fourigui:main"
+
 [project.urls]
 Homepage = "https://github.com/diffpy/diffpy.fourigui/"
 Issues = "https://github.com/diffpy/diffpy.fourigui/issues/"
@@ -51,6 +54,11 @@ namespaces = false  # to disable scanning PEP 420 namespaces (true by default)
 [tool.setuptools.dynamic]
 dependencies = {file = ["requirements/pip.txt"]}
 
+[tool.codespell]
+exclude-file = ".codespell/ignore_lines.txt"
+ignore-words = ".codespell/ignore_words.txt"
+skip = "*.cif,*.dat"
+
 [tool.black]
 line-length = 115
 include = '\.pyi?$'

{diffpy_fourigui-0.1.0rc0 → diffpy_fourigui-0.2.0}/requirements/conda.txt

@@ -1,5 +1,4 @@
 h5py
-time
 tk
 matplotlib-base
 numpy

{diffpy_fourigui-0.1.0rc0 → diffpy_fourigui-0.2.0}/requirements/pip.txt

@@ -1,5 +1,4 @@
 h5py
-time
 tk
 matplotlib
 numpy

{diffpy_fourigui-0.1.0rc0 → diffpy_fourigui-0.2.0}/requirements/test.txt

@@ -4,3 +4,4 @@ codecov
 coverage
 pytest-cov
 pytest-env
+pytest-mock

{diffpy_fourigui-0.1.0rc0 → diffpy_fourigui-0.2.0}/src/diffpy/fourigui/fourigui.py

@@ -1,4 +1,3 @@
-import time
 import tkinter as tk
 from tkinter.ttk import Button
 
@@ -22,6 +21,7 @@ class Gui(tk.Frame):
         self.initUI()
 
     def initUI(self):
+        """Initialize the GUI for fourigui"""
 
         self.loaded = False  # denotes whether a dataset is loaded
         self.transformed = False  # denotes whether dataset is Fourier transformed
@@ -155,10 +155,10 @@ class Gui(tk.Frame):
         anibutton.grid(row=8, column=4)
 
         # row 10-12 Fourier transformation
-        seperator = tk.Label(
+        separator = tk.Label(
             frame00, text=" "
         )  # __________________________________________________________________")
-        seperator.grid(row=9, column=0, columnspan=5)
+        separator.grid(row=9, column=0, columnspan=5)
         cutofflabel = tk.Label(frame00, text="cutoff frequency")
         cutofflabel.grid(row=10, column=2, columnspan=2)
         qminlabel = tk.Label(frame00, text="qmin [px]:")
@@ -291,14 +291,11 @@ class Gui(tk.Frame):
         self.slider.grid(row=0, column=0, padx=10, pady=10, sticky=tk.N + tk.E + tk.S + tk.W)
 
         if not self.loaded:
-
             fig, ax = plt.subplots(figsize=(4.95, 4.95))
             fig = plt.gcf()
             DPI = fig.get_dpi()
             fig.set_size_inches(500 / float(DPI), 500 / float(DPI))
-
             self.plane_num.set(np.shape(self.cube)[0] // 2)
-
             if self.axis.get() == 0:
                 self.im = plt.imshow(self.cube[self.plane_num.get(), :, :])
             elif self.axis.get() == 1:
@@ -319,7 +316,6 @@ class Gui(tk.Frame):
             self.canvas.draw()
             self.canvas.get_tk_widget().pack(side=tk.LEFT, fill=tk.BOTH, expand=1)
             self.loaded = True
-
         else:
             self.plot_plane()
             self.transformed = False
@@ -371,18 +367,18 @@ class Gui(tk.Frame):
         elif self.axis.get() == 2:
             plane = self.cube[:, :, self.plane_num.get()]
         nan_ratio = np.count_nonzero(np.isnan(plane)) / plane.size
-        self.localmax["text"] = "{}".format(np.format_float_scientific(np.nanmax(plane), 1))
-        self.localmin["text"] = "{}".format(np.format_float_scientific(np.nanmin(plane), 1))
-        self.localsum["text"] = "{}".format(np.format_float_scientific(np.nansum(plane), 1))
-        self.localnanratio["text"] = "{}".format(round(nan_ratio, 2))
+        self.localmax["text"] = f"{np.format_float_scientific(np.nanmax(plane), 1)}"
+        self.localmin["text"] = f"{np.format_float_scientific(np.nanmin(plane), 1)}"
+        self.localsum["text"] = f"{np.format_float_scientific(np.nansum(plane), 1)}"
+        self.localnanratio["text"] = f"{round(nan_ratio, 2)}"
 
     def intensity_upd_global(self):
-        """show global intensity minimum, maximum and sum of 3D array"""
+        """Load global intensity minimum, maximum and sum of 3D array"""
         self.intensity_upd_local()
         nan_ratio = np.count_nonzero(np.isnan(self.cube)) / self.cube.size
-        self.globalmax["text"] = "{}".format(np.format_float_scientific(np.nanmax(self.cube), 1))
-        self.globalmin["text"] = "{}".format(np.format_float_scientific(np.nanmin(self.cube), 1))
-        self.globalsum["text"] = "{}".format(np.format_float_scientific(np.nansum(self.cube), 1))
+        self.globalmax["text"] = f"{np.format_float_scientific(np.nanmax(self.cube), 1)}"
+        self.globalmin["text"] = f"{np.format_float_scientific(np.nanmin(self.cube), 1)}"
+        self.globalsum["text"] = f"{np.format_float_scientific(np.nansum(self.cube), 1)}"
         self.globalnanratio["text"] = "{}".format(round(nan_ratio, 2))
 
     def fft(self):
@@ -392,15 +388,13 @@ class Gui(tk.Frame):
         """
 
         def perform_fft(fftholder):
-            time0 = time.time()
             fftholder = np.nan_to_num(fftholder)
             size = list(fftholder.shape)
+            axes = list(range(fftholder.ndim))
             fftholder = np.fft.ifftshift(fftholder)
-            fftholder = np.fft.fftn(fftholder, s=size, norm="ortho")
+            fftholder = np.fft.fftn(fftholder, s=size, axes=axes, norm="ortho")
             fftholder = np.fft.fftshift(fftholder)
             fftholder = fftholder.real
-            fftdur = time.time() - time0
-            print("- FFT performed in {} sec.".format(round(fftdur, 4)))
             return fftholder
 
         if not self.transformed and not self.transcutted:  # no fft at all yet
@@ -462,33 +456,38 @@ class Gui(tk.Frame):
 
     def applycutoff(self):
         """
+        shape the reciprocal-space array
+
         reassign all voxels with distance smaller than qmin and greater than qmax
-        from the central voxel to 0.0
+        to np.nan.
+
+        parameters:
+        -----------
         qmin, qmax is loaded from the qmin, qmax input panel
-        currently opperates in units of pixels
+        currently operates in units of pixels
+
+        Returns:
+        --------
+        nothing
         """
         if not self.cutted:
-
-            time0 = time.time()
-            X, Y, Z = self.cube.shape
-            sphere = np.ones((X, Y, Z))
+            xdim, ydim, zdim = self.cube.shape
+            sphere = np.ones((xdim, ydim, zdim))
             qmin = float(self.qminentry.get())
             qmax = float(self.qmaxentry.get())
             # convert qmin to pixels
             # convert qmax to pixels
             r2_inner = qmin**2
             r2_outer = qmax**2
-            XS, YS, ZS = np.meshgrid(np.arange(X), np.arange(Y), np.arange(Z))
-            R2 = (XS - X // 2) ** 2 + (YS - Y // 2) ** 2 + (ZS - Z // 2) ** 2
-            mask = (R2 <= r2_inner) | (R2 >= r2_outer)
-            sphere[mask] = np.nan
-            cutdur = time.time() - time0
+            i, j, k = np.meshgrid(np.arange(xdim), np.arange(ydim), np.arange(zdim))
+            r2 = (i - xdim // 2) ** 2 + (j - ydim // 2) ** 2 + (k - zdim // 2) ** 2
+            mask = (r2 < r2_inner) | (r2 > r2_outer)  # True if voxel is out of range
+            sphere[mask] = np.nan  # therefore set to np.nan if out of range
 
             if self.space.get():
                 self.cube_real = self.cube
                 self.cube = self.cube_reci * sphere
                 self.cube_recicut = self.cube
-                print("- Cutoff below {} and beyond {} in {} sec.".format(qmin, qmax, round(cutdur, 4)))
                 self.fft()
             else:
                 self.cube_reci = self.cube
@@ -496,7 +495,6 @@ class Gui(tk.Frame):
                 self.cube_recicut = self.cube
                 self.plot_plane()
                 self.intensity_upd_global()
-                print("- Cutoff below {} and beyond {} in {} sec.".format(qmin, qmax, round(cutdur, 4)))
 
             self.cutted = True
 
@@ -509,6 +507,9 @@ class Gui(tk.Frame):
             self.intensity_upd_global()
 
     def redocutuff(self):
+        """
+        Redo the cutoff operation depending on the current space (real or reciprocal).
+        """
         if self.space.get():  # in real space
             self.cube_realcut = self.cube
             if not self.transformed:
@@ -521,6 +522,9 @@ class Gui(tk.Frame):
         self.intensity_upd_global()
 
     def newcutoff(self):
+        """
+        Apply a new cutoff based on the current space and cutoff settings.
+        """
         if self.cutoff.get():
             if self.space.get() and self.transformed:
                 self.cube = self.cube_real
@@ -531,6 +535,9 @@ class Gui(tk.Frame):
         self.applycutoff()
 
     def plot_next_plane(self):
+        """
+        Plot the next plane in the dataset, looping back to the first if at the end.
+        """
         n = self.plane_num.get()
         if n == len(self.cube[self.axis.get()]) - 1:
             n = 0
@@ -541,7 +548,7 @@ class Gui(tk.Frame):
 
     def animation(self):
         """
-        slices through the 3D array along the selcted axis
+        slices through the 3D array along the selected axis
         """
         try:
             if not self.anientry.get():
@@ -556,6 +563,9 @@ class Gui(tk.Frame):
         self.plot_next_plane()
 
     def multiple_funcs(*funcs):
+        """
+        Executes multiple functions passed as arguments in sequence.
+        """
         for func in funcs:
             func
 

{diffpy_fourigui-0.1.0rc0 → diffpy_fourigui-0.2.0/src/diffpy.fourigui.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: diffpy.fourigui
-Version: 0.1.0rc0
+Version: 0.2.0
 Summary: Tool for visualizing 3D diffraction and PDF Images.
 Author-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
 Maintainer-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
@@ -16,17 +16,16 @@ Classifier: Operating System :: MacOS :: MacOS X
 Classifier: Operating System :: Microsoft :: Windows
 Classifier: Operating System :: POSIX
 Classifier: Operating System :: Unix
-Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
 Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: Topic :: Scientific/Engineering :: Chemistry
-Requires-Python: >=3.10
+Requires-Python: <3.14,>=3.11
 Description-Content-Type: text/x-rst
 License-File: LICENSE.rst
 License-File: AUTHORS.rst
 Requires-Dist: h5py
-Requires-Dist: time
 Requires-Dist: tk
 Requires-Dist: matplotlib
 Requires-Dist: numpy
@@ -70,7 +69,13 @@ Requires-Dist: numpy
 
 Tool for visualizing 3D diffraction and PDF Images.
 
-* LONGER DESCRIPTION HERE
+Diffpy.fourigui is a tool to visualize and process 3D data sets written with the Python programming language.
+Diffpy.fourigui always displays one slice perpendicular to one axis and allows scrolling through the 3D data set along
+the given axis with a slider. It shows feedback values such as global and local maxima, minima or NAN ratios.
+The matplotlib panel e.g. for zooming and saving figures is featured. Diffpy.fourigui is designed for the processing of 3D
+atomic pair distribution functions (PDFs). One can load a 3D reciprocal space scattering volume which can be Fourier
+transformed to the 3D PDF. Thereby, one can apply cut off frequencies beyond and below given Q values, compare the
+results and switch between the scattering volume in reciprocal space and 3D PDF in real space.
 
 For more information about the diffpy.fourigui library, please consult our `online documentation <https://diffpy.github.io/diffpy.fourigui>`_.
 
@@ -79,7 +84,9 @@ Citation
 
 If you use diffpy.fourigui in a scientific publication, we would like you to cite this package as
 
-        diffpy.fourigui Package, https://github.com/diffpy/diffpy.fourigui
+        S. Y. Harouna-Mayer, S. Tao, Z. Gong, M. V. Zimmermann, D. Koziej, A.-C. Dippel, and S. J. L. Billinge,
+        `Real-Space Texture and Pole-Figure Analysis Using the 3D Pair Distribution
+        Function on a Platinum Thin Film <https://doi.org/10.1107/S2052252522006674>`_. *IUCrJ* **9 (5)**, 594–603 (2022).
 
 Installation
 ------------
@@ -95,20 +102,18 @@ To add "conda-forge" to the conda channels, run the following in a terminal. ::
 We want to install our packages in a suitable conda environment.
 The following creates and activates a new environment named ``diffpy.fourigui_env`` ::
 
-        conda create -n diffpy.fourigui_env python=3
+        conda create -n diffpy.fourigui_env diffpy.fourigui
         conda activate diffpy.fourigui_env
 
-Then, to fully install ``diffpy.fourigui`` in our active environment, run ::
+To confirm that the installation was successful, type ::
 
-        conda install diffpy.fourigui
+        python -c "import diffpy.fourigui; print(diffpy.fourigui.__version__)"
 
-Another option is to use ``pip`` to download and install the latest release from
-`Python Package Index <https://pypi.python.org>`_.
-To install using ``pip`` into your ``diffpy.fourigui_env`` environment, we will also have to install dependencies ::
-
-        pip install -r https://raw.githubusercontent.com/diffpy/diffpy.fourigui/main/requirements/run.txt
+The output should print the latest version displayed on the badges above.
 
-and then install the package ::
+If the above does not work, you can use ``pip`` to download and install the latest release from
+`Python Package Index <https://pypi.python.org>`_.
+To install using ``pip`` into your ``diffpy.fourigui_env`` environment, type ::
 
         pip install diffpy.fourigui
 
@@ -118,6 +123,11 @@ and run the following ::
 
         pip install .
 
+Getting Started
+---------------
+
+You may consult our `online documentation <https://diffpy.github.io/diffpy.fourigui>`_ for tutorials and API references.
+
 Support and Contribute
 ----------------------
 
@@ -146,7 +156,7 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contribuing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.fourigui/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.fourigui/blob/main/CODE_OF_CONDUCT.rst>`_.
 
 Contact
 -------

{diffpy_fourigui-0.1.0rc0 → diffpy_fourigui-0.2.0}/src/diffpy.fourigui.egg-info/SOURCES.txt

@@ -12,6 +12,7 @@ src/diffpy/__init__.py
 src/diffpy.fourigui.egg-info/PKG-INFO
 src/diffpy.fourigui.egg-info/SOURCES.txt
 src/diffpy.fourigui.egg-info/dependency_links.txt
+src/diffpy.fourigui.egg-info/entry_points.txt
 src/diffpy.fourigui.egg-info/requires.txt
 src/diffpy.fourigui.egg-info/top_level.txt
 src/diffpy/fourigui/__init__.py
@@ -19,8 +20,8 @@ src/diffpy/fourigui/fourigui.py
 src/diffpy/fourigui/version.py
 tests/conftest.py
 tests/integration_test.py
+tests/test_fourigui.py
 tests/test_version.py
-tests/unit_test.py
 tests/testdata/__init__.py
 tests/testdata/dummydata.h5
 tests/testdata/gofr.h5

diffpy_fourigui-0.2.0/src/diffpy.fourigui.egg-info/entry_points.txt

@@ -0,0 +1,2 @@
+[console_scripts]
+fourigui = diffpy.fourigui.fourigui:main

{diffpy_fourigui-0.1.0rc0 → diffpy_fourigui-0.2.0}/src/diffpy.fourigui.egg-info/requires.txt

@@ -1,5 +1,4 @@
 h5py
-time
 tk
 matplotlib
 numpy

{diffpy_fourigui-0.1.0rc0 → diffpy_fourigui-0.2.0}/tests/integration_test.py

@@ -97,34 +97,6 @@ class TestGui(unittest.TestCase):
         # then
         self.assertTrue(np.allclose(result, self.test_gofr_cut_15to35px))
 
-    def test_applycutoff_range1(self):
-        # given
-        self.test_gui.plot_plane = lambda *a, **b: ()
-        self.test_gui.cube = self.test_sofq
-        self.test_gui.qminentry.insert(0, "10")
-        self.test_gui.qmaxentry.insert(0, "40")
-
-        # when
-        self.test_gui.applycutoff()
-        result = self.test_gui.cube
-
-        # then
-        self.assertTrue(np.allclose(np.nan_to_num(result), np.nan_to_num(self.test_sofq_cut_10to40px)))
-
-    def test_applycutoff_range2(self):
-        # given
-        self.test_gui.plot_plane = lambda *a, **b: ()
-        self.test_gui.cube = self.test_sofq
-        self.test_gui.qminentry.insert(0, "15")
-        self.test_gui.qmaxentry.insert(0, "35")
-
-        # when
-        self.test_gui.applycutoff()
-        result = self.test_gui.cube
-
-        # then
-        self.assertTrue(np.allclose(np.nan_to_num(result), np.nan_to_num(self.test_sofq_cut_15to35px)))
-
 
 if __name__ == "__main__":
     unittest.main()

diffpy_fourigui-0.1.0rc0/tests/unit_test.py → diffpy_fourigui-0.2.0/tests/test_fourigui.py

@@ -1,6 +1,8 @@
+import tkinter as tk
 import unittest
 
 import h5py
+import numpy as np
 
 from diffpy.fourigui.fourigui import Gui
 
@@ -146,5 +148,81 @@ class TestGui(unittest.TestCase):
         self.assertTrue(self.test_gui.transformed and self.test_gui.transcutted)
 
 
+def test_applycutoff(mocker):
+    root = tk.Tk()
+    fg = Gui()
+    # qmin of 1 and qmax of 2 is expected to leave the central pixel and corner
+    # pixels as NaN's
+    mocker.patch.object(fg.qminentry, "get", return_value=1.0)
+    mocker.patch.object(fg.qmaxentry, "get", return_value=2.0)
+    mocker.patch.object(fg, "plot_plane")  # we don't want it to plot anything so intercept
+    fg.cutted = False
+    fg.cube = np.ones((5, 5, 5))
+    expected_ones = np.ones((5, 5, 5))
+    expected_recip = np.array(
+        [
+            [
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+                [np.nan, np.nan, 1, np.nan, np.nan],
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+            ],
+            [
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+                [np.nan, 1, 1, 1, np.nan],
+                [np.nan, 1, 1, 1, np.nan],
+                [np.nan, 1, 1, 1, np.nan],
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+            ],
+            [
+                [np.nan, np.nan, 1, np.nan, np.nan],
+                [np.nan, 1, 1, 1, np.nan],
+                [1, 1, np.nan, 1, 1],
+                [np.nan, 1, 1, 1, np.nan],
+                [np.nan, np.nan, 1, np.nan, np.nan],
+            ],
+            [
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+                [np.nan, 1, 1, 1, np.nan],
+                [np.nan, 1, 1, 1, np.nan],
+                [np.nan, 1, 1, 1, np.nan],
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+            ],
+            [
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+                [np.nan, np.nan, 1, np.nan, np.nan],
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+                [np.nan, np.nan, np.nan, np.nan, np.nan],
+            ],
+        ]
+    )
+    # test the case where fg.space is 0
+    fg.applycutoff()
+    np.testing.assert_array_equal(fg.cube_reci, expected_ones)
+    np.testing.assert_array_equal(fg.cube_recicut, expected_recip)
+    root.destroy()  # Clean up Tkinter instance
+
+    # test the case where fg.space is 1
+    root = tk.Tk()
+    fg = Gui()
+    # qmin of 1 and qmax of 2 is expected to leave the central pixel and corner
+    # pixels as NaN's
+    mocker.patch.object(fg.qminentry, "get", return_value=1)
+    mocker.patch.object(fg.qmaxentry, "get", return_value=2)
+    mocker.patch.object(
+        fg, "fft"
+    )  # we don't want it to do the fft so intercept.  Should be tested separately (fixme).
+    fg.cutted = False
+    fg.cube_reci = np.ones((5, 5, 5))
+    fg.cube = np.ones((5, 5, 5))
+    mocker.patch.object(fg.space, "get", return_value=1)
+    fg.applycutoff()
+    np.testing.assert_array_equal(fg.cube_real, expected_ones)
+    np.testing.assert_array_equal(fg.cube_recicut, expected_recip)
+    root.destroy()  # Clean up Tkinter instance
+
+
 if __name__ == "__main__":
     unittest.main()