From f48576b14b66a67656339f0a76907a8f5ce4f5d9 Mon Sep 17 00:00:00 2001 From: rozyczko Date: Wed, 10 Dec 2025 13:29:54 +0100 Subject: [PATCH 1/8] initial commit --- .github/workflows/documentation-build.yml | 8 +- docs/Makefile | 20 - .../images/sphx_glr_plot_baseclass1_001.png | Bin 0 -> 51484 bytes .../images/sphx_glr_plot_baseclass1_002.png | Bin 0 -> 65107 bytes .../thumb/sphx_glr_plot_baseclass1_thumb.png | Bin 0 -> 43109 bytes docs/base_examples/index.md | 5 + docs/base_examples/index.rst | 65 + .../plot_baseclass1.codeobj.json | 1148 +++++++++++++++++ docs/base_examples/plot_baseclass1.ipynb | 115 ++ docs/base_examples/plot_baseclass1.py | 97 ++ docs/base_examples/plot_baseclass1.py.md5 | 1 + docs/base_examples/plot_baseclass1.rst | 219 ++++ docs/base_examples/sg_execution_times.rst | 37 + docs/fitting/introduction.md | 339 +++++ docs/fitting_examples/index.md | 5 + docs/fitting_examples/index.rst | 38 + docs/fitting_examples/sg_execution_times.rst | 37 + docs/getting-started/installation.md | 26 + docs/getting-started/overview.md | 204 +++ docs/index.md | 126 ++ docs/javascripts/mathjax.js | 12 + docs/make.bat | 35 - docs/reference/base.md | 245 ++++ docs/src/_static/ec_logo_single.png | Bin 11743 -> 0 bytes docs/src/_static/ec_sidebar.png | Bin 373287 -> 0 bytes docs/src/_static/ec_sidebar_w.png | Bin 363740 -> 0 bytes docs/src/_static/favicon.ico | Bin 24846 -> 0 bytes docs/src/conf.py | 228 ---- docs/src/fitting/introduction.rst | 362 ------ docs/src/getting-started/installation.rst | 33 - docs/src/getting-started/overview.rst | 224 ---- docs/src/index.rst | 181 --- docs/src/reference/base.rst | 323 ----- pixi.toml | 5 +- pyproject.toml | 9 +- 35 files changed, 2727 insertions(+), 1420 deletions(-) delete mode 100644 docs/Makefile create mode 100644 docs/base_examples/images/sphx_glr_plot_baseclass1_001.png create mode 100644 docs/base_examples/images/sphx_glr_plot_baseclass1_002.png create mode 100644 docs/base_examples/images/thumb/sphx_glr_plot_baseclass1_thumb.png create mode 100644 docs/base_examples/index.md create mode 100644 docs/base_examples/index.rst create mode 100644 docs/base_examples/plot_baseclass1.codeobj.json create mode 100644 docs/base_examples/plot_baseclass1.ipynb create mode 100644 docs/base_examples/plot_baseclass1.py create mode 100644 docs/base_examples/plot_baseclass1.py.md5 create mode 100644 docs/base_examples/plot_baseclass1.rst create mode 100644 docs/base_examples/sg_execution_times.rst create mode 100644 docs/fitting/introduction.md create mode 100644 docs/fitting_examples/index.md create mode 100644 docs/fitting_examples/index.rst create mode 100644 docs/fitting_examples/sg_execution_times.rst create mode 100644 docs/getting-started/installation.md create mode 100644 docs/getting-started/overview.md create mode 100644 docs/index.md create mode 100644 docs/javascripts/mathjax.js delete mode 100644 docs/make.bat create mode 100644 docs/reference/base.md delete mode 100644 docs/src/_static/ec_logo_single.png delete mode 100644 docs/src/_static/ec_sidebar.png delete mode 100644 docs/src/_static/ec_sidebar_w.png delete mode 100644 docs/src/_static/favicon.ico delete mode 100644 docs/src/conf.py delete mode 100644 docs/src/fitting/introduction.rst delete mode 100644 docs/src/getting-started/installation.rst delete mode 100644 docs/src/getting-started/overview.rst delete mode 100644 docs/src/index.rst delete mode 100644 docs/src/reference/base.rst diff --git a/.github/workflows/documentation-build.yml b/.github/workflows/documentation-build.yml index fd58996f..f85695bc 100644 --- a/.github/workflows/documentation-build.yml +++ b/.github/workflows/documentation-build.yml @@ -35,15 +35,9 @@ jobs: - name: Build documentation run: pixi run --environment dev docs-build - - # - name: Build and Commit - # uses: sphinx-notes/pages@master - # with: - # install_requirements: true - # documentation_path: docs/src - name: Deploy 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+ +.. only:: html + + .. image:: /base_examples/images/thumb/sphx_glr_plot_baseclass1_thumb.png + :alt: + + :ref:`sphx_glr_base_examples_plot_baseclass1.py` + +.. raw:: html + +
Subclassing ObjBase - Simple Pendulum
+
+ + +.. thumbnail-parent-div-close + +.. raw:: html + + + + +.. toctree:: + :hidden: + + /base_examples/plot_baseclass1 + + +.. only:: html + + .. container:: sphx-glr-footer sphx-glr-footer-gallery + + .. container:: sphx-glr-download sphx-glr-download-python + + :download:`Download all examples in Python source code: base_examples_python.zip ` + + .. container:: sphx-glr-download sphx-glr-download-jupyter + + :download:`Download all examples in Jupyter notebooks: base_examples_jupyter.zip ` + + +.. only:: html + + .. rst-class:: sphx-glr-signature + + `Gallery generated by Sphinx-Gallery `_ diff --git a/docs/base_examples/plot_baseclass1.codeobj.json b/docs/base_examples/plot_baseclass1.codeobj.json new file mode 100644 index 00000000..fa391081 --- /dev/null +++ b/docs/base_examples/plot_baseclass1.codeobj.json @@ -0,0 +1,1148 @@ +{ + "EasyScience.variable.Parameter": [ + { + "is_class": false, + "is_explicit": true, + "module": "EasyScience.variable", + "module_short": "EasyScience.variable", + "name": "Parameter" + } + ], + "ObjBase": [ + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.base_classes.obj_base", + "module_short": "easyscience", + "name": "ObjBase" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.base_classes", + "module_short": "easyscience", + "name": "ObjBase" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience", + "module_short": "easyscience", + "name": "ObjBase" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.base_classes.based_base", + "module_short": "easyscience.base_classes", + "name": "BasedBase" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.base_classes", + "module_short": "easyscience.base_classes", + "name": "BasedBase" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience", + "module_short": "easyscience", + "name": "BasedBase" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.io.serializer_component", + "module_short": "easyscience.io", + "name": "SerializerComponent" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.io", + "module_short": "easyscience.io", + "name": "SerializerComponent" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience", + "module_short": "easyscience", + "name": "SerializerComponent" + }, + { + "is_class": false, + "is_explicit": false, + "module": "easyscience.base_classes", + "module_short": "easyscience", + "name": "ObjBase" + } + ], + "Parameter": [ + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.variable.parameter", + "module_short": "easyscience", + "name": "Parameter" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.variable", + "module_short": "easyscience", + "name": "Parameter" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience", + "module_short": "easyscience", + "name": "Parameter" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.variable.descriptor_number", + "module_short": "easyscience", + "name": "DescriptorNumber" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.variable", + "module_short": "easyscience", + "name": "DescriptorNumber" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience", + "module_short": "easyscience", + "name": "DescriptorNumber" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.variable.descriptor_base", + "module_short": "easyscience.variable", + "name": "DescriptorBase" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience.variable", + "module_short": "easyscience.variable", + "name": "DescriptorBase" + }, + { + "is_class": true, + "is_explicit": false, + "module": "easyscience", + "module_short": "easyscience", + "name": "DescriptorBase" + }, + { + "is_class": true, 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"module_short": "builtins", + "name": "module" + }, + { + "is_class": false, + "is_explicit": false, + "module": "matplotlib", + "module_short": "matplotlib", + "name": "pyplot" + } + ], + "plt.figure": [ + { + "is_class": false, + "is_explicit": false, + "module": "builtins", + "module_short": "builtins", + "name": "function" + }, + { + "is_class": false, + "is_explicit": false, + "module": "matplotlib.pyplot", + "module_short": "matplotlib.pyplot", + "name": "figure" + } + ], + "plt.legend": [ + { + "is_class": false, + "is_explicit": false, + "module": "builtins", + "module_short": "builtins", + "name": "function" + }, + { + "is_class": false, + "is_explicit": false, + "module": "matplotlib.pyplot", + "module_short": "matplotlib.pyplot", + "name": "legend" + } + ], + "t": [ + { + "is_class": false, + "is_explicit": false, + "module": "numpy", + "module_short": "numpy", + "name": "ndarray" + } + ] +} \ No newline at end of file diff --git a/docs/base_examples/plot_baseclass1.ipynb b/docs/base_examples/plot_baseclass1.ipynb new file mode 100644 index 00000000..1d27f62f --- /dev/null +++ b/docs/base_examples/plot_baseclass1.ipynb @@ -0,0 +1,115 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "\n# Subclassing ObjBase - Simple Pendulum\nThis example shows how to subclass :class:`easyscience.base_classes.ObjBase` with parameters from\n:class:`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled.\n\n\\begin{align}y = A \\sin (2 \\pi f t + \\phi )\\end{align}\n\n## Imports\n\nFirstly the necessary imports. Notice that we import numpy from easyscience. This is not done for any reason other than\nsaving time from multiple imports.\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt\nimport numpy as np\n\nfrom easyscience.base_classes import ObjBase\nfrom easyscience.variable import Parameter" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Subclassing\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "class Pendulum(ObjBase):\n def __init__(self, A: Parameter, f: Parameter, p: Parameter):\n super(Pendulum, self).__init__('SimplePendulum', A=A, f=f, p=p)\n\n @classmethod\n def from_pars(cls, A: float = 1, f: float = 1, p: float = 0):\n A = Parameter('Amplitude', A)\n f = Parameter('Frequency', f)\n p = Parameter('Phase', p)\n return cls(A, f, p)\n\n def __call__(self, t):\n return self.A.value * np.sin(2 * np.pi * self.f.value * t + self.p.value)\n\n def plot(self, time, axis=None, **kwargs):\n if axis is None:\n axis = plt\n else:\n axis.set_title(f'A={self.A.value}, F={self.f.value}, P={self.p.value}')\n p = axis.plot(time, self(time), **kwargs)\n return p" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Single Example\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "p1 = Pendulum.from_pars()\n# Another pendulum with Amplitude = 5\np2 = Pendulum.from_pars(A=5)\n# Another pendulum with Frequency = 4\np3 = Pendulum.from_pars(A=5, f=4)\n# Another pendulum with Phase = pi/2\np4 = Pendulum.from_pars(A=5, f=4, p=np.pi / 2)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Plotting\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "t = np.linspace(0, 3, 601)\nfig = plt.figure()\ngs = fig.add_gridspec(2, 2)\n(ax1, ax2), (ax3, ax4) = gs.subplots(sharex='col', sharey='row')\np1.plot(t, axis=ax1)\np2.plot(t, axis=ax2)\np3.plot(t, axis=ax3)\np4.plot(t, axis=ax4)\nfig.show()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Multiple Examples\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "pendulum_array = [Pendulum.from_pars(p=phase) for phase in np.linspace(0, 1, 3)]\nfig = plt.figure()\nfor pendulum in pendulum_array:\n pendulum.plot(t, label=f'Phase = {pendulum.p}')\nplt.legend(loc='lower right')\nfig.show()" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.13.9" + } + }, + "nbformat": 4, + "nbformat_minor": 0 +} \ No newline at end of file diff --git a/docs/base_examples/plot_baseclass1.py b/docs/base_examples/plot_baseclass1.py new file mode 100644 index 00000000..b87c559e --- /dev/null +++ b/docs/base_examples/plot_baseclass1.py @@ -0,0 +1,97 @@ +""" +Subclassing ObjBase - Simple Pendulum +===================================== +This example shows how to subclass :class:`easyscience.base_classes.ObjBase` with parameters from +:class:`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled. + +.. math:: + y = A \sin (2 \pi f t + \phi ) + +Imports +******* + +Firstly the necessary imports. Notice that we import numpy from easyscience. This is not done for any reason other than +saving time from multiple imports. +""" + +import matplotlib.pyplot as plt +import numpy as np + +from easyscience.base_classes import ObjBase +from easyscience.variable import Parameter + +# %% +# Subclassing +# *********** +# To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your +# rST and your code. This separates your example +# into distinct text and code blocks. You can continue writing code below the +# embedded rST text block: + + +class Pendulum(ObjBase): + def __init__(self, A: Parameter, f: Parameter, p: Parameter): + super(Pendulum, self).__init__('SimplePendulum', A=A, f=f, p=p) + + @classmethod + def from_pars(cls, A: float = 1, f: float = 1, p: float = 0): + A = Parameter('Amplitude', A) + f = Parameter('Frequency', f) + p = Parameter('Phase', p) + return cls(A, f, p) + + def __call__(self, t): + return self.A.value * np.sin(2 * np.pi * self.f.value * t + self.p.value) + + def plot(self, time, axis=None, **kwargs): + if axis is None: + axis = plt + else: + axis.set_title(f'A={self.A.value}, F={self.f.value}, P={self.p.value}') + p = axis.plot(time, self(time), **kwargs) + return p + + +# %% +# Single Example +# ************** +# To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your +# rST and your code. This separates your example +# into distinct text and code blocks. You can continue writing code below the +# embedded rST text block: + +p1 = Pendulum.from_pars() +# Another pendulum with Amplitude = 5 +p2 = Pendulum.from_pars(A=5) +# Another pendulum with Frequency = 4 +p3 = Pendulum.from_pars(A=5, f=4) +# Another pendulum with Phase = pi/2 +p4 = Pendulum.from_pars(A=5, f=4, p=np.pi / 2) + +# %% +# Plotting + +t = np.linspace(0, 3, 601) +fig = plt.figure() +gs = fig.add_gridspec(2, 2) +(ax1, ax2), (ax3, ax4) = gs.subplots(sharex='col', sharey='row') +p1.plot(t, axis=ax1) +p2.plot(t, axis=ax2) +p3.plot(t, axis=ax3) +p4.plot(t, axis=ax4) +fig.show() + +# %% +# Multiple Examples +# ***************** +# To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your +# rST and your code. This separates your example +# into distinct text and code blocks. You can continue writing code below the +# embedded rST text block: + +pendulum_array = [Pendulum.from_pars(p=phase) for phase in np.linspace(0, 1, 3)] +fig = plt.figure() +for pendulum in pendulum_array: + pendulum.plot(t, label=f'Phase = {pendulum.p}') +plt.legend(loc='lower right') +fig.show() diff --git a/docs/base_examples/plot_baseclass1.py.md5 b/docs/base_examples/plot_baseclass1.py.md5 new file mode 100644 index 00000000..de6fa82c --- /dev/null +++ b/docs/base_examples/plot_baseclass1.py.md5 @@ -0,0 +1 @@ +1a011c2ca7f8d53a11295e6856e584c3 \ No newline at end of file diff --git a/docs/base_examples/plot_baseclass1.rst b/docs/base_examples/plot_baseclass1.rst new file mode 100644 index 00000000..7e673274 --- /dev/null +++ b/docs/base_examples/plot_baseclass1.rst @@ -0,0 +1,219 @@ + +.. DO NOT EDIT. +.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. +.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: +.. "base_examples\plot_baseclass1.py" +.. LINE NUMBERS ARE GIVEN BELOW. + +.. only:: html + + .. note:: + :class: sphx-glr-download-link-note + + :ref:`Go to the end ` + to download the full example code. + +.. rst-class:: sphx-glr-example-title + +.. _sphx_glr_base_examples_plot_baseclass1.py: + + +Subclassing ObjBase - Simple Pendulum +===================================== +This example shows how to subclass :class:`easyscience.base_classes.ObjBase` with parameters from +:class:`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled. + +.. math:: + y = A \sin (2 \pi f t + \phi ) + +Imports +******* + +Firstly the necessary imports. Notice that we import numpy from easyscience. This is not done for any reason other than +saving time from multiple imports. + +.. GENERATED FROM PYTHON SOURCE LINES 16-23 + +.. code-block:: Python + + + import matplotlib.pyplot as plt + import numpy as np + + from easyscience.base_classes import ObjBase + from easyscience.variable import Parameter + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 24-30 + +Subclassing +*********** +To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your +rST and your code. This separates your example +into distinct text and code blocks. You can continue writing code below the +embedded rST text block: + +.. GENERATED FROM PYTHON SOURCE LINES 30-55 + +.. code-block:: Python + + + + class Pendulum(ObjBase): + def __init__(self, A: Parameter, f: Parameter, p: Parameter): + super(Pendulum, self).__init__('SimplePendulum', A=A, f=f, p=p) + + @classmethod + def from_pars(cls, A: float = 1, f: float = 1, p: float = 0): + A = Parameter('Amplitude', A) + f = Parameter('Frequency', f) + p = Parameter('Phase', p) + return cls(A, f, p) + + def __call__(self, t): + return self.A.value * np.sin(2 * np.pi * self.f.value * t + self.p.value) + + def plot(self, time, axis=None, **kwargs): + if axis is None: + axis = plt + else: + axis.set_title(f'A={self.A.value}, F={self.f.value}, P={self.p.value}') + p = axis.plot(time, self(time), **kwargs) + return p + + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 56-62 + +Single Example +************** +To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your +rST and your code. This separates your example +into distinct text and code blocks. You can continue writing code below the +embedded rST text block: + +.. GENERATED FROM PYTHON SOURCE LINES 62-71 + +.. code-block:: Python + + + p1 = Pendulum.from_pars() + # Another pendulum with Amplitude = 5 + p2 = Pendulum.from_pars(A=5) + # Another pendulum with Frequency = 4 + p3 = Pendulum.from_pars(A=5, f=4) + # Another pendulum with Phase = pi/2 + p4 = Pendulum.from_pars(A=5, f=4, p=np.pi / 2) + + + + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 72-73 + +Plotting + +.. GENERATED FROM PYTHON SOURCE LINES 73-84 + +.. code-block:: Python + + + t = np.linspace(0, 3, 601) + fig = plt.figure() + gs = fig.add_gridspec(2, 2) + (ax1, ax2), (ax3, ax4) = gs.subplots(sharex='col', sharey='row') + p1.plot(t, axis=ax1) + p2.plot(t, axis=ax2) + p3.plot(t, axis=ax3) + p4.plot(t, axis=ax4) + fig.show() + + + + +.. image-sg:: /base_examples/images/sphx_glr_plot_baseclass1_001.png + :alt: A=1.0, F=1.0, P=0.0, A=5.0, F=1.0, P=0.0, A=5.0, F=4.0, P=0.0, A=5.0, F=4.0, P=1.5707963267948966 + :srcset: /base_examples/images/sphx_glr_plot_baseclass1_001.png + :class: sphx-glr-single-img + + + + + +.. GENERATED FROM PYTHON SOURCE LINES 85-91 + +Multiple Examples +***************** +To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your +rST and your code. This separates your example +into distinct text and code blocks. You can continue writing code below the +embedded rST text block: + +.. GENERATED FROM PYTHON SOURCE LINES 91-98 + +.. code-block:: Python + + + pendulum_array = [Pendulum.from_pars(p=phase) for phase in np.linspace(0, 1, 3)] + fig = plt.figure() + for pendulum in pendulum_array: + pendulum.plot(t, label=f'Phase = {pendulum.p}') + plt.legend(loc='lower right') + fig.show() + + + +.. image-sg:: /base_examples/images/sphx_glr_plot_baseclass1_002.png + :alt: plot baseclass1 + :srcset: /base_examples/images/sphx_glr_plot_baseclass1_002.png + :class: sphx-glr-single-img + + + + + + +.. rst-class:: sphx-glr-timing + + **Total running time of the script:** (0 minutes 0.247 seconds) + + +.. _sphx_glr_download_base_examples_plot_baseclass1.py: + +.. only:: html + + .. container:: sphx-glr-footer sphx-glr-footer-example + + .. container:: sphx-glr-download sphx-glr-download-jupyter + + :download:`Download Jupyter notebook: plot_baseclass1.ipynb ` + + .. container:: sphx-glr-download sphx-glr-download-python + + :download:`Download Python source code: plot_baseclass1.py ` + + .. container:: sphx-glr-download sphx-glr-download-zip + + :download:`Download zipped: plot_baseclass1.zip ` + + +.. only:: html + + .. rst-class:: sphx-glr-signature + + `Gallery generated by Sphinx-Gallery `_ diff --git a/docs/base_examples/sg_execution_times.rst b/docs/base_examples/sg_execution_times.rst new file mode 100644 index 00000000..01f4986b --- /dev/null +++ b/docs/base_examples/sg_execution_times.rst @@ -0,0 +1,37 @@ + +:orphan: + +.. _sphx_glr_base_examples_sg_execution_times: + + +Computation times +================= +**00:00.247** total execution time for 1 file **from base_examples**: + +.. container:: + + .. raw:: html + + + + + + + + .. list-table:: + :header-rows: 1 + :class: table table-striped sg-datatable + + * - Example + - Time + - Mem (MB) + * - :ref:`sphx_glr_base_examples_plot_baseclass1.py` (``plot_baseclass1.py``) + - 00:00.247 + - 0.0 diff --git a/docs/fitting/introduction.md b/docs/fitting/introduction.md new file mode 100644 index 00000000..a8bc0ea0 --- /dev/null +++ b/docs/fitting/introduction.md @@ -0,0 +1,339 @@ +# Fitting in EasyScience + +EasyScience provides a flexible and powerful fitting framework that supports multiple optimization backends. +This guide covers both basic usage for users wanting to fit their data, and advanced patterns for developers building scientific components. + +## Overview + +The EasyScience fitting system consists of: + +* **Parameters**: Scientific values with units, bounds, and fitting capabilities +* **Models**: Objects containing parameters, inheriting from `ObjBase` +* **Fitter**: The main fitting engine supporting multiple minimizers +* **Minimizers**: Backend optimization engines (LMFit, Bumps, DFO-LS) + +## Quick Start + +### Basic Parameter and Model Setup + +```python +import numpy as np +from easyscience import ObjBase, Parameter, Fitter + +# Create a simple model with fittable parameters +class SineModel(ObjBase): + def __init__(self, amplitude_val=1.0, frequency_val=1.0, phase_val=0.0): + amplitude = Parameter("amplitude", amplitude_val, min=0, max=10) + frequency = Parameter("frequency", frequency_val, min=0.1, max=5) + phase = Parameter("phase", phase_val, min=-np.pi, max=np.pi) + super().__init__("sine_model", amplitude=amplitude, frequency=frequency, phase=phase) + + def __call__(self, x): + return self.amplitude.value * np.sin(2 * np.pi * self.frequency.value * x + self.phase.value) +``` + +### Basic Fitting Example + +```python +# Create test data +x_data = np.linspace(0, 2, 100) +true_model = SineModel(amplitude_val=2.5, frequency_val=1.5, phase_val=0.5) +y_data = true_model(x_data) + 0.1 * np.random.normal(size=len(x_data)) + +# Create model to fit with initial guesses +fit_model = SineModel(amplitude_val=1.0, frequency_val=1.0, phase_val=0.0) + +# Set which parameters to fit (unfix them) +fit_model.amplitude.fixed = False +fit_model.frequency.fixed = False +fit_model.phase.fixed = False + +# Create fitter and perform fit +fitter = Fitter(fit_model, fit_model) +result = fitter.fit(x=x_data, y=y_data) + +# Access results +print(f"Chi-squared: {result.chi2}") +print(f"Fitted amplitude: {fit_model.amplitude.value} ± {fit_model.amplitude.error}") +print(f"Fitted frequency: {fit_model.frequency.value} ± {fit_model.frequency.error}") +``` + +## Available Minimizers + +EasyScience supports multiple optimization backends: + +```python +from easyscience import AvailableMinimizers + +# View all available minimizers +fitter = Fitter(model, model) +print(fitter.available_minimizers) +# Output: ['LMFit', 'LMFit_leastsq', 'LMFit_powell', 'Bumps', 'Bumps_simplex', 'DFO', 'DFO_leastsq'] +``` + +### Switching Minimizers + +```python +# Use LMFit (default) +fitter.switch_minimizer(AvailableMinimizers.LMFit) +result1 = fitter.fit(x=x_data, y=y_data) + +# Switch to Bumps +fitter.switch_minimizer(AvailableMinimizers.Bumps) +result2 = fitter.fit(x=x_data, y=y_data) + +# Use DFO for derivative-free optimization +fitter.switch_minimizer(AvailableMinimizers.DFO) +result3 = fitter.fit(x=x_data, y=y_data) +``` + +## Parameter Management + +### Setting Bounds and Constraints + +```python +# Parameter with bounds +param = Parameter(name="amplitude", value=1.0, min=0.0, max=10.0, unit="m") + +# Fix parameter (exclude from fitting) +param.fixed = True + +# Unfix parameter (include in fitting) +param.fixed = False + +# Change bounds dynamically +param.min = 0.5 +param.max = 8.0 +``` + +### Parameter Dependencies + +Parameters can depend on other parameters through expressions: + +```python +# Create independent parameters +length = Parameter("length", 10.0, unit="m", min=1, max=100) +width = Parameter("width", 5.0, unit="m", min=1, max=50) + +# Create dependent parameter +area = Parameter.from_dependency( + name="area", + dependency_expression="length * width", + dependency_map={"length": length, "width": width} +) + +# When length or width changes, area updates automatically +length.value = 15.0 +print(area.value) # Will be 75.0 (15 * 5) +``` + +### Using make_dependent_on() Method + +You can also make an existing parameter dependent on other parameters using the `make_dependent_on()` method. This is useful when you want to convert an independent parameter into a dependent one: + +```python +# Create independent parameters +radius = Parameter("radius", 5.0, unit="m", min=1, max=20) +height = Parameter("height", 10.0, unit="m", min=1, max=50) +volume = Parameter("volume", 100.0, unit="m³") # Initially independent +pi = Parameter("pi", 3.14159, fixed=True) # Constant parameter + +# Make volume dependent on radius and height +volume.make_dependent_on( + dependency_expression="pi * radius**2 * height", + dependency_map={"radius": radius, "height": height, "pi": pi} +) + +# Now volume automatically updates when radius or height changes +radius.value = 8.0 +print(f"New volume: {volume.value:.2f} m³") # Automatically calculated + +# The parameter becomes dependent and cannot be set directly +try: + volume.value = 200.0 # This will raise an AttributeError +except AttributeError: + print("Cannot set value of dependent parameter directly") +``` + +**What to expect:** + +- The parameter becomes **dependent** and its `independent` property becomes `False` +- You **cannot directly set** the value, bounds, or variance of a dependent parameter +- The parameter's value is **automatically recalculated** whenever any of its dependencies change +- Dependent parameters **cannot be fitted** (they are automatically fixed) +- The original value, unit, variance, min, and max are **overwritten** by the dependency calculation +- You can **revert to independence** using the `make_independent()` method if needed + +## Advanced Fitting Options + +### Setting Tolerances and Limits + +```python +fitter = Fitter(model, model) + +# Set convergence tolerance +fitter.tolerance = 1e-8 + +# Limit maximum function evaluations +fitter.max_evaluations = 1000 + +# Perform fit with custom settings +result = fitter.fit(x=x_data, y=y_data) +``` + +### Using Weights + +```python +# Define weights (inverse variance) +weights = 1.0 / errors**2 # where errors are your data uncertainties + +# Fit with weights +result = fitter.fit(x=x_data, y=y_data, weights=weights) +``` + +### Multidimensional Fitting + +```python +class AbsSin2D(ObjBase): + def __init__(self, offset_val=0.0, phase_val=0.0): + offset = Parameter("offset", offset_val) + phase = Parameter("phase", phase_val) + super().__init__("sin2D", offset=offset, phase=phase) + + def __call__(self, x): + X, Y = x[:, 0], x[:, 1] # x is 2D array + return np.abs(np.sin(self.phase.value * X + self.offset.value)) * \ + np.abs(np.sin(self.phase.value * Y + self.offset.value)) + +# Create 2D data +x_2d = np.column_stack([x_grid.ravel(), y_grid.ravel()]) + +# Fit 2D model +model_2d = AbsSin2D(offset_val=0.1, phase_val=1.0) +model_2d.offset.fixed = False +model_2d.phase.fixed = False + +fitter = Fitter(model_2d, model_2d) +result = fitter.fit(x=x_2d, y=z_data.ravel()) +``` + +## Accessing Fit Results + +The `FitResults` object contains comprehensive information about the fit: + +```python +result = fitter.fit(x=x_data, y=y_data) + +# Fit statistics +print(f"Chi-squared: {result.chi2}") +print(f"Reduced chi-squared: {result.reduced_chi}") +print(f"Number of parameters: {result.n_pars}") +print(f"Success: {result.success}") + +# Parameter values and uncertainties +for param_name, value in result.p.items(): + error = result.errors.get(param_name, 0.0) + print(f"{param_name}: {value} ± {error}") + +# Calculated values and residuals +y_calculated = result.y_calc +residuals = result.residual + +# Plot results +import matplotlib.pyplot as plt +plt.figure(figsize=(10, 4)) +plt.subplot(121) +plt.plot(x_data, y_data, 'o', label='Data') +plt.plot(x_data, y_calculated, '-', label='Fit') +plt.legend() +plt.subplot(122) +plt.plot(x_data, residuals, 'o') +plt.axhline(0, color='k', linestyle='--') +plt.ylabel('Residuals') +``` + +## Developer Guidelines + +### Creating Custom Models + +For developers building scientific components: + +```python +from easyscience import ObjBase, Parameter + +class CustomModel(ObjBase): + def __init__(self, param1_val=1.0, param2_val=0.0): + # Always create Parameters with appropriate bounds and units + param1 = Parameter("param1", param1_val, min=-10, max=10, unit="m/s") + param2 = Parameter("param2", param2_val, min=0, max=1, fixed=True) + + # Call parent constructor with named parameters + super().__init__("custom_model", param1=param1, param2=param2) + + def __call__(self, x): + # Implement your model calculation + return self.param1.value * x + self.param2.value + + def get_fit_parameters(self): + # This is automatically implemented by ObjBase + # Returns only non-fixed parameters + return super().get_fit_parameters() +``` + +### Best Practices + +1. **Always set appropriate bounds** on parameters to constrain the search space +2. **Use meaningful units** for physical parameters +3. **Fix parameters** that shouldn't be optimized +4. **Test with different minimizers** for robustness +5. **Validate results** by checking chi-squared and residuals + +### Error Handling + +```python +from easyscience.fitting.minimizers import FitError + +try: + result = fitter.fit(x=x_data, y=y_data) + if not result.success: + print(f"Fit failed: {result.message}") +except FitError as e: + print(f"Fitting error: {e}") +except Exception as e: + print(f"Unexpected error: {e}") +``` + +### Testing Patterns + +When writing tests for fitting code: + +```python +import pytest +from easyscience import global_object + +@pytest.fixture +def clear_global_map(): + """Clear global map before each test""" + global_object.map._clear() + yield + global_object.map._clear() + +def test_model_fitting(clear_global_map): + # Create model and test fitting + model = CustomModel() + model.param1.fixed = False + + # Generate test data + x_test = np.linspace(0, 10, 50) + y_test = 2.5 * x_test + 0.1 * np.random.normal(size=len(x_test)) + + # Fit and verify + fitter = Fitter(model, model) + result = fitter.fit(x=x_test, y=y_test) + + assert result.success + assert model.param1.value == pytest.approx(2.5, abs=0.1) +``` + +This comprehensive guide covers the essential aspects of fitting in EasyScience, from basic usage to advanced developer patterns. +The examples are drawn from the actual test suite and demonstrate real-world usage patterns. diff --git a/docs/fitting_examples/index.md b/docs/fitting_examples/index.md new file mode 100644 index 00000000..02674507 --- /dev/null +++ b/docs/fitting_examples/index.md @@ -0,0 +1,5 @@ +# Fitting Examples + +This gallery contains examples demonstrating fitting capabilities in EasyScience. + +Examples are automatically generated from the Python scripts in the `Examples/fitting/` directory. diff --git a/docs/fitting_examples/index.rst b/docs/fitting_examples/index.rst new file mode 100644 index 00000000..23709f47 --- /dev/null +++ b/docs/fitting_examples/index.rst @@ -0,0 +1,38 @@ +:orphan: + +.. _fitting_examples: + +Fitting Examples +---------------- + +This section gathers examples which demonstrate fitting functionality using EasyScience's fitting capabilities. + + + +.. raw:: html + +
+ +.. thumbnail-parent-div-open + +.. thumbnail-parent-div-close + +.. raw:: html + +
+ + +.. only:: html + + .. container:: sphx-glr-footer sphx-glr-footer-gallery + + .. container:: sphx-glr-download sphx-glr-download-python + + :download:`Download all examples in Python source code: fitting_examples_python.zip ` + + +.. only:: html + + .. rst-class:: sphx-glr-signature + + `Gallery generated by Sphinx-Gallery `_ diff --git a/docs/fitting_examples/sg_execution_times.rst b/docs/fitting_examples/sg_execution_times.rst new file mode 100644 index 00000000..05891e05 --- /dev/null +++ b/docs/fitting_examples/sg_execution_times.rst @@ -0,0 +1,37 @@ + +:orphan: + +.. _sphx_glr_fitting_examples_sg_execution_times: + + +Computation times +================= +**00:00.000** total execution time for 0 files **from fitting_examples**: + +.. container:: + + .. raw:: html + + + + + + + + .. list-table:: + :header-rows: 1 + :class: table table-striped sg-datatable + + * - Example + - Time + - Mem (MB) + * - N/A + - N/A + - N/A diff --git a/docs/getting-started/installation.md b/docs/getting-started/installation.md new file mode 100644 index 00000000..45449e6c --- /dev/null +++ b/docs/getting-started/installation.md @@ -0,0 +1,26 @@ +# Installation + +**EasyScience** requires Python 3.11 or above. + +## Install via `pip` + +The easiest way of obtaining EasyScience and using it in your project is via pip. You can install directly by using: + +```console +$ pip install EasyScience +``` + +## Install as an EasyScience developer + +You can obtain the latest development source from our [Github repository](https://github.com/easyscience/corelib): + +```console +$ git clone https://github.com/easyscience/corelib +$ cd corelib +``` + +And install via pip: + +```console +$ pip install -e . +``` diff --git a/docs/getting-started/overview.md b/docs/getting-started/overview.md new file mode 100644 index 00000000..3bab96d3 --- /dev/null +++ b/docs/getting-started/overview.md @@ -0,0 +1,204 @@ +# Overview + +EasyScience is a foundational Python library that provides the building blocks for scientific data simulation, analysis, and fitting. +It implements a descriptor-based object system with global state management, making it easy to create scientific models with parameters +that have units, bounds, and dependencies. + +## What is EasyScience? + +EasyScience serves as the core foundation for the EasyScience family of projects, offering: + +* **Scientific Parameters**: Values with units, uncertainties, bounds, and fitting capabilities +* **Model Building**: Base classes for creating complex scientific models +* **Multi-backend Fitting**: Support for LMFit, Bumps, and DFO-LS optimization engines +* **Parameter Dependencies**: Express relationships between parameters through mathematical expressions +* **Serialization**: Save and load complete model states including parameter relationships +* **Undo/Redo System**: Track and revert changes to model parameters +* **Global State Management**: Unified tracking of all objects and their relationships + +## Key Concepts + +### Descriptor-Based Architecture + +EasyScience uses a hierarchical descriptor system: + +```python +from easyscience import Parameter, ObjBase + +# Scientific parameter with units and bounds +temperature = Parameter( + name="temperature", + value=300.0, + unit="K", + min=0, + max=1000, + description="Sample temperature" +) + +# Model containing parameters +class ThermalModel(ObjBase): + def __init__(self, temp_val=300.0, coeff_val=1.0): + temperature = Parameter("temperature", temp_val, unit="K", min=0, max=1000) + coefficient = Parameter("coefficient", coeff_val, min=0, max=10) + super().__init__("thermal_model", temperature=temperature, coefficient=coefficient) +``` + +The hierarchy flows from: + +* `DescriptorBase` → `DescriptorNumber` → `Parameter` (fittable scientific values) +* `BasedBase` → `ObjBase` (containers for parameters and scientific models) +* `CollectionBase` (mutable sequences of scientific objects) + +### Units and Physical Quantities + +EasyScience integrates with [scipp](https://scipp.github.io/) for robust unit handling: + +```python +# Parameters automatically handle units +length = Parameter("length", 100, unit="cm", min=0, max=1000) + +# Unit conversions are automatic +length.convert_unit("m") +print(length.value) # 1.0 +print(length.unit) # m + +# Arithmetic operations preserve units +area = length * length # Results in m^2 +``` + +### Parameter Dependencies + +Parameters can depend on other parameters through mathematical expressions: + +```python +# Independent parameters +radius = Parameter("radius", 5.0, unit="m", min=0, max=100) +height = Parameter("height", 10.0, unit="m", min=0, max=200) + +# Dependent parameter using mathematical expression +volume = Parameter.from_dependency( + name="volume", + dependency_expression="3.14159 * radius**2 * height", + dependency_map={"radius": radius, "height": height} +) + +# Automatic updates +radius.value = 10.0 +print(volume.value) # Automatically recalculated +``` + +### Global State Management + +All EasyScience objects register with a global map for dependency tracking: + +```python +from easyscience import global_object + +# All objects are automatically tracked +param = Parameter("test", 1.0) +print(param.unique_name) # Automatically generated unique identifier + +# Access global registry +all_objects = global_object.map.vertices() + +# Clear for testing (important in unit tests) +global_object.map._clear() +``` + +### Fitting and Optimization + +EasyScience provides a unified interface to multiple optimization backends: + +```python +from easyscience import Fitter, AvailableMinimizers + +# Create fitter with model +fitter = Fitter(model, model) # model serves as both object and function + +# Switch between different optimizers +fitter.switch_minimizer(AvailableMinimizers.LMFit) # Levenberg-Marquardt +fitter.switch_minimizer(AvailableMinimizers.Bumps) # Bayesian inference +fitter.switch_minimizer(AvailableMinimizers.DFO) # Derivative-free + +# Perform fit +result = fitter.fit(x=x_data, y=y_data, weights=weights) +``` + +### Serialization and Persistence + +Complete model states can be saved and restored: + +```python +# Save model to dictionary +model_dict = model.as_dict() + +# Save to JSON +import json +with open('model.json', 'w') as f: + json.dump(model_dict, f, indent=2, default=str) + +# Restore model +with open('model.json', 'r') as f: + loaded_dict = json.load(f) + +new_model = Model.from_dict(loaded_dict) + +# Resolve parameter dependencies after loading +from easyscience.variable.parameter_dependency_resolver import resolve_all_parameter_dependencies +resolve_all_parameter_dependencies(new_model) +``` + +## Use Cases + +EasyScience is designed for: + +### Scientific Modeling + +* Creating physics-based models with parameters that have physical meaning +* Handling units consistently throughout calculations +* Managing complex parameter relationships and constraints + +### Data Fitting and Analysis + +* Fitting experimental data to theoretical models +* Comparing different optimization algorithms +* Uncertainty quantification and error propagation + +### Software Development + +* Building domain-specific scientific applications +* Creating reusable model components +* Implementing complex scientific workflows + +### Research and Education + +* Reproducible scientific computing +* Teaching scientific programming concepts +* Collaborative model development + +## Architecture Benefits + +**Type Safety**: Strong typing with unit checking prevents common errors + +**Flexibility**: Multiple optimization backends allow algorithm comparison + +**Extensibility**: Descriptor pattern makes it easy to add new parameter types + +**Reproducibility**: Complete serialization enables exact state restoration + +**Performance**: Efficient observer pattern minimizes unnecessary recalculations + +**Testing**: Global state management with cleanup utilities supports robust testing + +## Getting Started + +The best way to learn EasyScience is through examples: + +1. **Basic Usage**: Start with simple parameters and models +2. **Fitting Tutorial**: Learn the fitting system with real data +3. **Advanced Features**: Explore parameter dependencies and serialization +4. **Development Guide**: Build your own scientific components + +See the [installation](installation.md) guide to get started, then explore the [fitting introduction](../fitting/introduction.md) for practical examples. + +EasyScience forms the foundation for more specialized packages in the EasyScience ecosystem, providing the core abstractions that make scientific computing more accessible and reliable. diff --git a/docs/index.md b/docs/index.md new file mode 100644 index 00000000..85af302d --- /dev/null +++ b/docs/index.md @@ -0,0 +1,126 @@ +# Welcome to EasyScience's documentation! + +**EasyScience** is a foundational Python library that provides the building blocks for scientific data simulation, analysis, and fitting. +It implements a descriptor-based object system with global state management, making it easier to create scientific models with parameters +that have units, bounds, and dependencies. + +```python +from easyscience import Parameter, ObjBase, Fitter + +# Create a model with scientific parameters +class SineModel(ObjBase): + def __init__(self, amplitude=1.0, frequency=1.0, phase=0.0): + amp = Parameter("amplitude", amplitude, min=0, max=10, unit="V") + freq = Parameter("frequency", frequency, min=0.1, max=5, unit="Hz") + phase = Parameter("phase", phase, min=-3.14, max=3.14, unit="rad") + super().__init__("sine_model", amplitude=amp, frequency=freq, phase=phase) + + def __call__(self, x): + return self.amplitude.value * np.sin(2*np.pi*self.frequency.value*x + self.phase.value) + +# Fit to experimental data +model = SineModel() +model.amplitude.fixed = False # Allow fitting +fitter = Fitter(model, model) +result = fitter.fit(x=x_data, y=y_data) +``` + +## Key Features + +**Scientific Parameters with Units** +: Parameters automatically handle physical units, bounds, and uncertainties using [scipp](https://scipp.github.io/) integration. + +**Parameter Dependencies** +: Express mathematical relationships between parameters that update automatically when dependencies change. + +**Multi-Backend Fitting** +: Unified interface to LMFit, Bumps, and DFO-LS optimization engines with easy algorithm comparison. + +**Complete Serialization** +: Save and restore entire model states including parameter relationships and dependencies. + +**Global State Management** +: Automatic tracking of all objects and their relationships with built-in undo/redo capabilities. + +**Developer-Friendly** +: Clean APIs, comprehensive testing utilities, and extensive documentation for building scientific applications. + +## Why EasyScience? + +**Type Safety & Units** +: Prevent common scientific computing errors with automatic unit checking and strong typing. + +**Reproducible Research** +: Complete state serialization ensures exact reproducibility of scientific analyses. + +**Algorithm Flexibility** +: Compare different optimization approaches without changing your model code. + +**Extensible Architecture** +: Descriptor pattern makes it easy to create new parameter types and model components. + +## Open Source & Cross-Platform + +EasyScience is free and open-source software with the source code openly shared on [GitHub repository](https://github.com/easyScience/EasyScience). + +* **Cross-platform** - Written in Python and available for Windows, macOS, and Linux +* **Well-tested** - Comprehensive test suite ensuring reliability across platforms +* **Community-driven** - Open to contributions and feature requests +* **Production-ready** - Used in multiple scientific applications worldwide + +## Projects Built with EasyScience + +EasyScience serves as the foundation for several scientific applications: + +**easyDiffraction** + +easyDiffraction + +Scientific software for modeling and analysis of neutron diffraction data, providing an intuitive interface for crystallographic refinement. + +[Visit easyDiffraction](https://easydiffraction.org) + +**easyReflectometry** + +easyReflectometry + +Scientific software for modeling and analysis of neutron reflectometry data, enabling detailed study of thin film structures. + +[Visit easyReflectometry](https://easyreflectometry.org) + +**Your Project Here** + +EasyScience's flexible architecture makes it ideal for building domain-specific scientific applications. The comprehensive API and documentation help you get started quickly. + +## Quick Start + +Ready to begin? Here's how to get started: + +1. **Install EasyScience**: `pip install easyscience` +2. **Read the Overview**: Understand the core concepts and architecture +3. **Try the Examples**: Work through practical fitting examples +4. **Explore the API**: Dive into the comprehensive reference documentation + +```bash +pip install easyscience +``` + +Then explore the tutorials and examples to learn the key concepts! + +## Need Help? + +* **GitHub Issues**: Report bugs or request features on [GitHub Issues](https://github.com/easyScience/EasyScience/issues) +* **Discussions**: Ask questions in [GitHub Discussions](https://github.com/easyScience/EasyScience/discussions) +* **API Reference**: Complete documentation of all classes and methods +* **Examples**: Practical tutorials and code samples + +## Contributing + +EasyScience is developed openly and welcomes contributions! Whether you're fixing bugs, adding features, improving documentation, or sharing usage examples, your contributions help make scientific computing more accessible. + +Visit our [GitHub repository](https://github.com/easyScience/EasyScience) to: + +* Report issues or suggest features +* Submit pull requests +* Join discussions about development +* Help improve documentation diff --git a/docs/javascripts/mathjax.js b/docs/javascripts/mathjax.js new file mode 100644 index 00000000..80e81ba5 --- /dev/null +++ b/docs/javascripts/mathjax.js @@ -0,0 +1,12 @@ +window.MathJax = { + tex: { + inlineMath: [["\\(", "\\)"]], + displayMath: [["\\[", "\\]"]], + processEscapes: true, + processEnvironments: true + }, + options: { + ignoreHtmlClass: ".*|", + processHtmlClass: "arithmatex" + } +}; diff --git a/docs/make.bat b/docs/make.bat deleted file mode 100644 index 135acda3..00000000 --- a/docs/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=./src -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% -goto end - -:help -%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% - -:end -popd diff --git a/docs/reference/base.md b/docs/reference/base.md new file mode 100644 index 00000000..dd044fe3 --- /dev/null +++ b/docs/reference/base.md @@ -0,0 +1,245 @@ +# API Reference + +This reference provides detailed documentation for all EasyScience classes and functions. + +## Core Variables and Descriptors + +### Descriptor Base Classes + +::: easyscience.variable.DescriptorBase + options: + members: true + +::: easyscience.variable.DescriptorNumber + options: + members: true + +::: easyscience.variable.DescriptorArray + options: + members: true + +::: easyscience.variable.DescriptorStr + options: + members: true + +::: easyscience.variable.DescriptorBool + options: + members: true + +::: easyscience.variable.DescriptorAnyType + options: + members: true + +### Parameters + +::: easyscience.variable.Parameter + options: + members: true + +The Parameter class extends DescriptorNumber with fitting capabilities, bounds, and dependency relationships. + +## Base Classes for Models + +### BasedBase + +::: easyscience.base_classes.BasedBase + options: + members: true + +Base class providing serialization, global object registration, and interface management. + +### ObjBase + +::: easyscience.base_classes.ObjBase + options: + members: true + +Container class for creating scientific models with parameters. All user-defined models should inherit from this class. + +### Collections + +::: easyscience.base_classes.CollectionBase + options: + members: true + +Mutable sequence container for scientific objects with automatic parameter tracking. + +## Fitting and Optimization + +### Fitter + +::: easyscience.fitting.Fitter + options: + members: true + +Main fitting engine supporting multiple optimization backends. + +### Available Minimizers + +::: easyscience.fitting.AvailableMinimizers + options: + members: true + +Enumeration of available optimization backends. + +### Fit Results + +::: easyscience.fitting.FitResults + options: + members: true + +Container for fitting results including parameters, statistics, and diagnostics. + +### Minimizer Base Classes + +::: easyscience.fitting.minimizers.MinimizerBase + options: + members: true + +Abstract base class for all minimizer implementations. + +::: easyscience.fitting.minimizers.LMFit + options: + members: true + +LMFit-based minimizer implementation. + +::: easyscience.fitting.minimizers.Bumps + options: + members: true + +Bumps-based minimizer implementation. + +::: easyscience.fitting.minimizers.DFO + options: + members: true + +DFO-LS-based minimizer implementation. + +## Global State Management + +### Global Object + +::: easyscience.global_object.GlobalObject + options: + members: true + +Singleton managing global state, logging, and object tracking. + +### Object Map + +::: easyscience.global_object.Map + options: + members: true + +Graph-based registry for tracking object relationships and dependencies. + +### Undo/Redo System + +::: easyscience.global_object.undo_redo.UndoStack + options: + members: true + +Stack-based undo/redo system for parameter changes. + +## Serialization and I/O + +### Serializer Components + +::: easyscience.io.SerializerComponent + options: + members: true + +Base class providing serialization capabilities. + +::: easyscience.io.SerializerDict + options: + members: true + +Dictionary-based serialization implementation. + +::: easyscience.io.SerializerBase + options: + members: true + +Base serialization functionality. + +## Models and Examples + +### Polynomial Model + +::: easyscience.models.Polynomial + options: + members: true + +Built-in polynomial model for demonstration and testing. + +## Job Management + +### Analysis and Experiments + +::: easyscience.job.AnalysisBase + options: + members: true + +::: easyscience.job.ExperimentBase + options: + members: true + +::: easyscience.job.JobBase + options: + members: true + +::: easyscience.job.TheoreticalModelBase + options: + members: true + +## Utility Functions + +### Decorators + +::: easyscience.global_object.undo_redo.property_stack + +Decorator for properties that should be tracked in the undo/redo system. + +### Class Tools + +::: easyscience.utils.classTools.addLoggedProp + +Utility for adding logged properties to classes. + +### String Utilities + +::: easyscience.utils.string + options: + members: true + +### Parameter Dependencies + +::: easyscience.variable.parameter_dependency_resolver.resolve_all_parameter_dependencies + +Resolve all pending parameter dependencies after deserialization. + +::: easyscience.variable.parameter_dependency_resolver.get_parameters_with_pending_dependencies + +Find parameters that have unresolved dependencies. + +## Constants and Enumerations + +The `easyscience.global_object` is a global singleton instance managing application state. + +## Exception Classes + +::: easyscience.fitting.minimizers.FitError + +Exception raised when fitting operations fail. + +## Usage Examples + +For practical usage examples and tutorials, see: + +* [Overview](../getting-started/overview.md) - Introduction and key concepts +* [Fitting Introduction](../fitting/introduction.md) - Comprehensive fitting guide +* [Installation](../getting-started/installation.md) - Installation instructions + +The API reference covers all public classes and methods. 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zmKLC7*Fyk!f`LCm;y)(Bc<}yht>d+RR|^G;44{U%YS&1UlJH&1tX@f=D;Rt>5lQn= zvg@!&@O6Ym22e+s(GXa^5)fAabT*LH5aym_&tZ|^>llj+ppJ3X!yHa!#x_clv{A6w z1YjdEHZrh5A_~@%WM}3i5%x2%7exCA(q2Us`=Y_-=kL0R=1#x$1%^ciFc-lr{q4i! zt5qR3NkZDl;7tH;1ZWe0mP$%?21W?HmqGgg+D9bzW@KsKuP>S&|}Pj!MK4K#DSR6vSHM644YfO#@;|FinGKN+M|rtWGPE oJSEA#DOS_db9oKCMOfqi2LekY6-Rj)kN^Mx07*qoM6N<$f+WFLEdT%j diff --git a/docs/src/conf.py b/docs/src/conf.py deleted file mode 100644 index f8445631..00000000 --- a/docs/src/conf.py +++ /dev/null @@ -1,228 +0,0 @@ -#!/usr/bin/env python - -# SPDX-FileCopyrightText: 2021 EasyScience contributors -# SPDX-License-Identifier: BSD-3-Clause -# © 2021 Contributors to the EasyScience project - -# -# Configuration file for the Sphinx documentation builder. -# -# This file does only contain a selection of the most common options. For a -# full list see the documentation: -# http://www.sphinx-doc.org/en/master/config - -# -- Path setup -------------------------------------------------------------- - -# If extensions (or modules to document with autodoc) are in another directory, -# add these directories to sys.path here. If the directory is relative to the -# documentation root, use os.path.abspath to make it absolute, like shown here. -# -import os -import sys -# import toml -from pathlib import Path -import easyscience -# sys.path.insert(0, os.path.abspath('.')) -main_root = Path(__file__).parents[2] -sys.path.append(str(main_root)) - -import datetime - -# project_info = toml.load(os.path.join(main_root, 'pyproject.toml')) - -# -- Project information ----------------------------------------------------- - -project = 'EasyScience' -copyright = f"{datetime.date.today().year}, EasyScience Contributors" -author = "EasyScience Contributors" -# copyright = f"2021, {project_info['tool']['poetry']['authors'][0]}" -# author = project_info['tool']['poetry']['authors'][0] - -# # The short X.Y version -# version = '' -# # The full version, including alpha/beta/rc tags -# release = project_info['tool']['poetry']['version'] -# The short X.Y version. -#version = project_info['project']['version'] -# The full version, including alpha/beta/rc tags. -#version = project_info['project']['version'] -version = easyscience.__version__ - - -intersphinx_mapping = { - 'python': ('https://docs.python.org/3', None), - 'numpy': ('https://numpy.org/doc/stable/', None) -} - -# -- General configuration --------------------------------------------------- - -# If your documentation needs a minimal Sphinx version, state it here. -# -# needs_sphinx = '1.0' - -# Add any Sphinx extension module names here, as strings. They can be -# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom -# ones. -extensions = [ - 'sphinx.ext.githubpages', - 'sphinx.ext.napoleon', - 'sphinx.ext.autodoc', - 'sphinx_autodoc_typehints', - 'sphinx.ext.viewcode', - 'sphinx.ext.mathjax', - 'sphinx.ext.intersphinx', - 'sphinx_gallery.gen_gallery', -] -autoclass_content = 'init' - -# Add any paths that contain templates here, relative to this directory. -templates_path = ['_templates'] - -# The suffix(es) of source filenames. -# You can specify multiple suffix as a list of string: -# -# source_suffix = ['.rst', '.md'] -source_suffix = '.rst' - -# The master toctree document. -master_doc = 'index' - -# The language for content autogenerated by Sphinx. Refer to documentation -# for a list of supported languages. -# -# This is also used if you do content translation via gettext catalogs. -# Usually you set "language" from the command line for these cases. -language = 'en' - -# List of patterns, relative to source directory, that match files and -# directories to ignore when looking for source files. -# This pattern also affects html_static_path and html_extra_path. -exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store'] - -# The name of the Pygments (syntax highlighting) style to use. -pygments_style = 'sphinx' -highlight_language = 'python3' - -# -- Options for HTML output ------------------------------------------------- - -# The theme to use for HTML and HTML Help pages. See the documentation for -# a list of builtin themes. -# -html_theme = 'sphinx_book_theme' -html_logo = os.path.join('_static', 'ec_sidebar_w.png') -html_favicon = os.path.join('_static', 'favicon.ico') -html_theme_options = {} -# html_theme_options = { -# 'logo': os.path.join('ec_logo_single.png'), -# 'github_user': project_info['tool']['github']['info']['organization'], -# 'github_repo': project_info['tool']['github']['info']['repo'], -# } - - - -# Theme options are theme-specific and customize the look and feel of a theme -# further. For a list of options available for each theme, see the -# documentation. -# -# html_theme_options = {} - -# Add any paths that contain custom static files (such as style sheets) here, -# relative to this directory. They are copied after the builtin static files, -# so a file named "default.css" will overwrite the builtin "default.css". -html_static_path = ['_static'] - -# Custom sidebar templates, must be a dictionary that maps document names -# to template names. -# -# The default sidebars (for documents that don't match any pattern) are -# defined by theme itself. Builtin themes are using these templates by -# default: ``['localtoc.html', 'relations.html', 'sourcelink.html', -# 'searchbox.html']``. -# -# html_sidebars = {} - - -# -- Options for HTMLHelp output --------------------------------------------- - -# Output file base name for HTML help builder. -htmlhelp_basename = 'easySciencedoc' - - -# -- Options for LaTeX output ------------------------------------------------ - -latex_elements = { - # The paper size ('letterpaper' or 'a4paper'). - # - # 'papersize': 'letterpaper', - - # The font size ('10pt', '11pt' or '12pt'). - # - # 'pointsize': '10pt', - - # Additional stuff for the LaTeX preamble. - # - # 'preamble': '', - - # Latex figure (float) alignment - # - # 'figure_align': 'htbp', -} - -# Grouping the document tree into LaTeX files. List of tuples -# (source start file, target name, title, -# author, documentclass [howto, manual, or own class]). -latex_documents = [ - (master_doc, 'EasyScience.tex', 'EasyScience Documentation', - 'Simon Ward', 'manual'), -] - - -# -- Options for manual page output ------------------------------------------ - -# One entry per manual page. List of tuples -# (source start file, name, description, authors, manual section). -man_pages = [ - (master_doc, 'EasyScience', 'EasyScience Documentation', - [author], 1) -] - - -# -- Options for Texinfo output ---------------------------------------------- - -# Grouping the document tree into Texinfo files. List of tuples -# (source start file, target name, title, author, -# dir menu entry, description, category) -texinfo_documents = [ - (master_doc, 'EasyScience', 'EasyScience Documentation', - author, 'EasyScience', 'One line description of project.', - 'Miscellaneous'), -] - - -# -- Options for Epub output ------------------------------------------------- - -# Bibliographic Dublin Core info. -epub_title = project - -# The unique identifier of the text. This can be a ISBN number -# or the project homepage. -# -# epub_identifier = '' - -# A unique identification for the text. -# -# epub_uid = '' - -# A list of files that should not be packed into the epub file. -epub_exclude_files = ['search.html'] - - -sphinx_gallery_conf = { - 'examples_dirs': [os.path.join(main_root, 'Examples', 'base'), - os.path.join(main_root, 'Examples', 'fitting')], # path to your example scripts - 'gallery_dirs': ['base_examples', 'fitting_examples'], # path to where to save gallery generated output - 'backreferences_dir': 'gen_modules/backreferences', # directory where function/class granular galleries are stored - # Modules for which function/class level galleries are created. In - # this case sphinx_gallery and numpy in a tuple of strings. - 'doc_module': ('sphinx_gallery', 'numpy', 'EasyScience'), -} \ No newline at end of file diff --git a/docs/src/fitting/introduction.rst b/docs/src/fitting/introduction.rst deleted file mode 100644 index 0a694090..00000000 --- a/docs/src/fitting/introduction.rst +++ /dev/null @@ -1,362 +0,0 @@ -====================== -Fitting in EasyScience -====================== - -EasyScience provides a flexible and powerful fitting framework that supports multiple optimization backends. -This guide covers both basic usage for users wanting to fit their data, and advanced patterns for developers building scientific components. - -Overview --------- - -The EasyScience fitting system consists of: - -* **Parameters**: Scientific values with units, bounds, and fitting capabilities -* **Models**: Objects containing parameters, inheriting from ``ObjBase`` -* **Fitter**: The main fitting engine supporting multiple minimizers -* **Minimizers**: Backend optimization engines (LMFit, Bumps, DFO-LS) - -Quick Start ------------ - -Basic Parameter and Model Setup -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -.. code-block:: python - - import numpy as np - from easyscience import ObjBase, Parameter, Fitter - - # Create a simple model with fittable parameters - class SineModel(ObjBase): - def __init__(self, amplitude_val=1.0, frequency_val=1.0, phase_val=0.0): - amplitude = Parameter("amplitude", amplitude_val, min=0, max=10) - frequency = Parameter("frequency", frequency_val, min=0.1, max=5) - phase = Parameter("phase", phase_val, min=-np.pi, max=np.pi) - super().__init__("sine_model", amplitude=amplitude, frequency=frequency, phase=phase) - - def __call__(self, x): - return self.amplitude.value * np.sin(2 * np.pi * self.frequency.value * x + self.phase.value) - -Basic Fitting Example -~~~~~~~~~~~~~~~~~~~~~ - -.. code-block:: python - - # Create test data - x_data = np.linspace(0, 2, 100) - true_model = SineModel(amplitude_val=2.5, frequency_val=1.5, phase_val=0.5) - y_data = true_model(x_data) + 0.1 * np.random.normal(size=len(x_data)) - - # Create model to fit with initial guesses - fit_model = SineModel(amplitude_val=1.0, frequency_val=1.0, phase_val=0.0) - - # Set which parameters to fit (unfix them) - fit_model.amplitude.fixed = False - fit_model.frequency.fixed = False - fit_model.phase.fixed = False - - # Create fitter and perform fit - fitter = Fitter(fit_model, fit_model) - result = fitter.fit(x=x_data, y=y_data) - - # Access results - print(f"Chi-squared: {result.chi2}") - print(f"Fitted amplitude: {fit_model.amplitude.value} ± {fit_model.amplitude.error}") - print(f"Fitted frequency: {fit_model.frequency.value} ± {fit_model.frequency.error}") - -Available Minimizers --------------------- - -EasyScience supports multiple optimization backends: - -.. code-block:: python - - from easyscience import AvailableMinimizers - - # View all available minimizers - fitter = Fitter(model, model) - print(fitter.available_minimizers) - # Output: ['LMFit', 'LMFit_leastsq', 'LMFit_powell', 'Bumps', 'Bumps_simplex', 'DFO', 'DFO_leastsq'] - -Switching Minimizers -~~~~~~~~~~~~~~~~~~~~ - -.. code-block:: python - - # Use LMFit (default) - fitter.switch_minimizer(AvailableMinimizers.LMFit) - result1 = fitter.fit(x=x_data, y=y_data) - - # Switch to Bumps - fitter.switch_minimizer(AvailableMinimizers.Bumps) - result2 = fitter.fit(x=x_data, y=y_data) - - # Use DFO for derivative-free optimization - fitter.switch_minimizer(AvailableMinimizers.DFO) - result3 = fitter.fit(x=x_data, y=y_data) - -Parameter Management --------------------- - -Setting Bounds and Constraints -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -.. code-block:: python - - # Parameter with bounds - param = Parameter(name="amplitude", value=1.0, min=0.0, max=10.0, unit="m") - - # Fix parameter (exclude from fitting) - param.fixed = True - - # Unfix parameter (include in fitting) - param.fixed = False - - # Change bounds dynamically - param.min = 0.5 - param.max = 8.0 - -Parameter Dependencies -~~~~~~~~~~~~~~~~~~~~~~~ - -Parameters can depend on other parameters through expressions: - -.. code-block:: python - - # Create independent parameters - length = Parameter("length", 10.0, unit="m", min=1, max=100) - width = Parameter("width", 5.0, unit="m", min=1, max=50) - - # Create dependent parameter - area = Parameter.from_dependency( - name="area", - dependency_expression="length * width", - dependency_map={"length": length, "width": width} - ) - - # When length or width changes, area updates automatically - length.value = 15.0 - print(area.value) # Will be 75.0 (15 * 5) - -Using make_dependent_on() Method -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -You can also make an existing parameter dependent on other parameters using the ``make_dependent_on()`` method. This is useful when you want to convert an independent parameter into a dependent one: - -.. code-block:: python - - # Create independent parameters - radius = Parameter("radius", 5.0, unit="m", min=1, max=20) - height = Parameter("height", 10.0, unit="m", min=1, max=50) - volume = Parameter("volume", 100.0, unit="m³") # Initially independent - pi = Parameter("pi", 3.14159, fixed=True) # Constant parameter - - # Make volume dependent on radius and height - volume.make_dependent_on( - dependency_expression="pi * radius**2 * height", - dependency_map={"radius": radius, "height": height, "pi": pi} - ) - - # Now volume automatically updates when radius or height changes - radius.value = 8.0 - print(f"New volume: {volume.value:.2f} m³") # Automatically calculated - - # The parameter becomes dependent and cannot be set directly - try: - volume.value = 200.0 # This will raise an AttributeError - except AttributeError: - print("Cannot set value of dependent parameter directly") - -**What to expect:** - -- The parameter becomes **dependent** and its ``independent`` property becomes ``False`` -- You **cannot directly set** the value, bounds, or variance of a dependent parameter -- The parameter's value is **automatically recalculated** whenever any of its dependencies change -- Dependent parameters **cannot be fitted** (they are automatically fixed) -- The original value, unit, variance, min, and max are **overwritten** by the dependency calculation -- You can **revert to independence** using the ``make_independent()`` method if needed - -Advanced Fitting Options ------------------------- - -Setting Tolerances and Limits -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -.. code-block:: python - - fitter = Fitter(model, model) - - # Set convergence tolerance - fitter.tolerance = 1e-8 - - # Limit maximum function evaluations - fitter.max_evaluations = 1000 - - # Perform fit with custom settings - result = fitter.fit(x=x_data, y=y_data) - -Using Weights -~~~~~~~~~~~~~ - -.. code-block:: python - - # Define weights (inverse variance) - weights = 1.0 / errors**2 # where errors are your data uncertainties - - # Fit with weights - result = fitter.fit(x=x_data, y=y_data, weights=weights) - -Multidimensional Fitting -~~~~~~~~~~~~~~~~~~~~~~~~ - -.. code-block:: python - - class AbsSin2D(ObjBase): - def __init__(self, offset_val=0.0, phase_val=0.0): - offset = Parameter("offset", offset_val) - phase = Parameter("phase", phase_val) - super().__init__("sin2D", offset=offset, phase=phase) - - def __call__(self, x): - X, Y = x[:, 0], x[:, 1] # x is 2D array - return np.abs(np.sin(self.phase.value * X + self.offset.value)) * \ - np.abs(np.sin(self.phase.value * Y + self.offset.value)) - - # Create 2D data - x_2d = np.column_stack([x_grid.ravel(), y_grid.ravel()]) - - # Fit 2D model - model_2d = AbsSin2D(offset_val=0.1, phase_val=1.0) - model_2d.offset.fixed = False - model_2d.phase.fixed = False - - fitter = Fitter(model_2d, model_2d) - result = fitter.fit(x=x_2d, y=z_data.ravel()) - -Accessing Fit Results ---------------------- - -The ``FitResults`` object contains comprehensive information about the fit: - -.. code-block:: python - - result = fitter.fit(x=x_data, y=y_data) - - # Fit statistics - print(f"Chi-squared: {result.chi2}") - print(f"Reduced chi-squared: {result.reduced_chi}") - print(f"Number of parameters: {result.n_pars}") - print(f"Success: {result.success}") - - # Parameter values and uncertainties - for param_name, value in result.p.items(): - error = result.errors.get(param_name, 0.0) - print(f"{param_name}: {value} ± {error}") - - # Calculated values and residuals - y_calculated = result.y_calc - residuals = result.residual - - # Plot results - import matplotlib.pyplot as plt - plt.figure(figsize=(10, 4)) - plt.subplot(121) - plt.plot(x_data, y_data, 'o', label='Data') - plt.plot(x_data, y_calculated, '-', label='Fit') - plt.legend() - plt.subplot(122) - plt.plot(x_data, residuals, 'o') - plt.axhline(0, color='k', linestyle='--') - plt.ylabel('Residuals') - -Developer Guidelines ---------------------- - -Creating Custom Models -~~~~~~~~~~~~~~~~~~~~~~ - -For developers building scientific components: - -.. code-block:: python - - from easyscience import ObjBase, Parameter - - class CustomModel(ObjBase): - def __init__(self, param1_val=1.0, param2_val=0.0): - # Always create Parameters with appropriate bounds and units - param1 = Parameter("param1", param1_val, min=-10, max=10, unit="m/s") - param2 = Parameter("param2", param2_val, min=0, max=1, fixed=True) - - # Call parent constructor with named parameters - super().__init__("custom_model", param1=param1, param2=param2) - - def __call__(self, x): - # Implement your model calculation - return self.param1.value * x + self.param2.value - - def get_fit_parameters(self): - # This is automatically implemented by ObjBase - # Returns only non-fixed parameters - return super().get_fit_parameters() - -Best Practices -~~~~~~~~~~~~~~ - -1. **Always set appropriate bounds** on parameters to constrain the search space -2. **Use meaningful units** for physical parameters -3. **Fix parameters** that shouldn't be optimized -4. **Test with different minimizers** for robustness -5. **Validate results** by checking chi-squared and residuals - -Error Handling -~~~~~~~~~~~~~~ - -.. code-block:: python - - from easyscience.fitting.minimizers import FitError - - try: - result = fitter.fit(x=x_data, y=y_data) - if not result.success: - print(f"Fit failed: {result.message}") - except FitError as e: - print(f"Fitting error: {e}") - except Exception as e: - print(f"Unexpected error: {e}") - -Testing Patterns -~~~~~~~~~~~~~~~~ - -When writing tests for fitting code: - -.. code-block:: python - - import pytest - from easyscience import global_object - - @pytest.fixture - def clear_global_map(): - """Clear global map before each test""" - global_object.map._clear() - yield - global_object.map._clear() - - def test_model_fitting(clear_global_map): - # Create model and test fitting - model = CustomModel() - model.param1.fixed = False - - # Generate test data - x_test = np.linspace(0, 10, 50) - y_test = 2.5 * x_test + 0.1 * np.random.normal(size=len(x_test)) - - # Fit and verify - fitter = Fitter(model, model) - result = fitter.fit(x=x_test, y=y_test) - - assert result.success - assert model.param1.value == pytest.approx(2.5, abs=0.1) - -This comprehensive guide covers the essential aspects of fitting in EasyScience, from basic usage to advanced developer patterns. -The examples are drawn from the actual test suite and demonstrate real-world usage patterns. - diff --git a/docs/src/getting-started/installation.rst b/docs/src/getting-started/installation.rst deleted file mode 100644 index 4d0cef44..00000000 --- a/docs/src/getting-started/installation.rst +++ /dev/null @@ -1,33 +0,0 @@ -************ -Installation -************ - -**EasyScience** requires Python 3.11 or above. - -Install via ``pip`` -------------------- - -The easiest way of obtaining EasyScience and using it in your project is via pip. You can install directly by using: - -.. code-block:: console - - $ pip install EasyScience - -Install as an EasyScience developer ------------------------------------ - -You can obtain the latest development source from our `Github repository -`_.: - -.. code-block:: console - - $ git clone https://github.com/easyscience/corelib - $ cd corelib - -And install via pip: - -.. code-block:: console - - $ pip install -e . - -.. installation-end-content \ No newline at end of file diff --git a/docs/src/getting-started/overview.rst b/docs/src/getting-started/overview.rst deleted file mode 100644 index d5516a1c..00000000 --- a/docs/src/getting-started/overview.rst +++ /dev/null @@ -1,224 +0,0 @@ -.. _overview: - -Overview -======== - -EasyScience is a foundational Python library that provides the building blocks for scientific data simulation, analysis, and fitting. -It implements a descriptor-based object system with global state management, making it easy to create scientific models with parameters -that have units, bounds, and dependencies. - -What is EasyScience? --------------------- - -EasyScience serves as the core foundation for the EasyScience family of projects, offering: - -* **Scientific Parameters**: Values with units, uncertainties, bounds, and fitting capabilities -* **Model Building**: Base classes for creating complex scientific models -* **Multi-backend Fitting**: Support for LMFit, Bumps, and DFO-LS optimization engines -* **Parameter Dependencies**: Express relationships between parameters through mathematical expressions -* **Serialization**: Save and load complete model states including parameter relationships -* **Undo/Redo System**: Track and revert changes to model parameters -* **Global State Management**: Unified tracking of all objects and their relationships - -Key Concepts ------------- - -Descriptor-Based Architecture -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -EasyScience uses a hierarchical descriptor system: - -.. code-block:: python - - from easyscience import Parameter, ObjBase - - # Scientific parameter with units and bounds - temperature = Parameter( - name="temperature", - value=300.0, - unit="K", - min=0, - max=1000, - description="Sample temperature" - ) - - # Model containing parameters - class ThermalModel(ObjBase): - def __init__(self, temp_val=300.0, coeff_val=1.0): - temperature = Parameter("temperature", temp_val, unit="K", min=0, max=1000) - coefficient = Parameter("coefficient", coeff_val, min=0, max=10) - super().__init__("thermal_model", temperature=temperature, coefficient=coefficient) - -The hierarchy flows from: - -* ``DescriptorBase`` → ``DescriptorNumber`` → ``Parameter`` (fittable scientific values) -* ``BasedBase`` → ``ObjBase`` (containers for parameters and scientific models) -* ``CollectionBase`` (mutable sequences of scientific objects) - -Units and Physical Quantities -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -EasyScience integrates with `scipp `_ for robust unit handling: - -.. code-block:: python - - # Parameters automatically handle units - length = Parameter("length", 100, unit="cm", min=0, max=1000) - - # Unit conversions are automatic - length.convert_unit("m") - print(length.value) # 1.0 - print(length.unit) # m - - # Arithmetic operations preserve units - area = length * length # Results in m^2 - -Parameter Dependencies -~~~~~~~~~~~~~~~~~~~~~~~ - -Parameters can depend on other parameters through mathematical expressions: - -.. code-block:: python - - # Independent parameters - radius = Parameter("radius", 5.0, unit="m", min=0, max=100) - height = Parameter("height", 10.0, unit="m", min=0, max=200) - - # Dependent parameter using mathematical expression - volume = Parameter.from_dependency( - name="volume", - dependency_expression="3.14159 * radius**2 * height", - dependency_map={"radius": radius, "height": height} - ) - - # Automatic updates - radius.value = 10.0 - print(volume.value) # Automatically recalculated - -Global State Management -~~~~~~~~~~~~~~~~~~~~~~~ - -All EasyScience objects register with a global map for dependency tracking: - -.. code-block:: python - - from easyscience import global_object - - # All objects are automatically tracked - param = Parameter("test", 1.0) - print(param.unique_name) # Automatically generated unique identifier - - # Access global registry - all_objects = global_object.map.vertices() - - # Clear for testing (important in unit tests) - global_object.map._clear() - -Fitting and Optimization -~~~~~~~~~~~~~~~~~~~~~~~~~ - -EasyScience provides a unified interface to multiple optimization backends: - -.. code-block:: python - - from easyscience import Fitter, AvailableMinimizers - - # Create fitter with model - fitter = Fitter(model, model) # model serves as both object and function - - # Switch between different optimizers - fitter.switch_minimizer(AvailableMinimizers.LMFit) # Levenberg-Marquardt - fitter.switch_minimizer(AvailableMinimizers.Bumps) # Bayesian inference - fitter.switch_minimizer(AvailableMinimizers.DFO) # Derivative-free - - # Perform fit - result = fitter.fit(x=x_data, y=y_data, weights=weights) - -Serialization and Persistence -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -Complete model states can be saved and restored: - -.. code-block:: python - - # Save model to dictionary - model_dict = model.as_dict() - - # Save to JSON - import json - with open('model.json', 'w') as f: - json.dump(model_dict, f, indent=2, default=str) - - # Restore model - with open('model.json', 'r') as f: - loaded_dict = json.load(f) - - new_model = Model.from_dict(loaded_dict) - - # Resolve parameter dependencies after loading - from easyscience.variable.parameter_dependency_resolver import resolve_all_parameter_dependencies - resolve_all_parameter_dependencies(new_model) - -Use Cases ---------- - -EasyScience is designed for: - -Scientific Modeling -~~~~~~~~~~~~~~~~~~~~ - -* Creating physics-based models with parameters that have physical meaning -* Handling units consistently throughout calculations -* Managing complex parameter relationships and constraints - -Data Fitting and Analysis -~~~~~~~~~~~~~~~~~~~~~~~~~ - -* Fitting experimental data to theoretical models -* Comparing different optimization algorithms -* Uncertainty quantification and error propagation - -Software Development -~~~~~~~~~~~~~~~~~~~~ - -* Building domain-specific scientific applications -* Creating reusable model components -* Implementing complex scientific workflows - -Research and Education -~~~~~~~~~~~~~~~~~~~~~~ - -* Reproducible scientific computing -* Teaching scientific programming concepts -* Collaborative model development - -Architecture Benefits ---------------------- - -**Type Safety**: Strong typing with unit checking prevents common errors - -**Flexibility**: Multiple optimization backends allow algorithm comparison - -**Extensibility**: Descriptor pattern makes it easy to add new parameter types - -**Reproducibility**: Complete serialization enables exact state restoration - -**Performance**: Efficient observer pattern minimizes unnecessary recalculations - -**Testing**: Global state management with cleanup utilities supports robust testing - -Getting Started ---------------- - -The best way to learn EasyScience is through examples: - -1. **Basic Usage**: Start with simple parameters and models -2. **Fitting Tutorial**: Learn the fitting system with real data -3. **Advanced Features**: Explore parameter dependencies and serialization -4. **Development Guide**: Build your own scientific components - -See the :doc:`installation` guide to get started, then explore the :doc:`../fitting/introduction` for practical examples. - -EasyScience forms the foundation for more specialized packages in the EasyScience ecosystem, providing the core abstractions that make scientific computing more accessible and reliable. - - diff --git a/docs/src/index.rst b/docs/src/index.rst deleted file mode 100644 index 10f795a8..00000000 --- a/docs/src/index.rst +++ /dev/null @@ -1,181 +0,0 @@ -======================================= -Welcome to EasyScience's documentation! -======================================= - -**EasyScience** is a foundational Python library that provides the building blocks for scientific data simulation, analysis, and fitting. -It implements a descriptor-based object system with global state management, making it easier to create scientific models with parameters -that have units, bounds, and dependencies. - -.. code-block:: python - - from easyscience import Parameter, ObjBase, Fitter - - # Create a model with scientific parameters - class SineModel(ObjBase): - def __init__(self, amplitude=1.0, frequency=1.0, phase=0.0): - amp = Parameter("amplitude", amplitude, min=0, max=10, unit="V") - freq = Parameter("frequency", frequency, min=0.1, max=5, unit="Hz") - phase = Parameter("phase", phase, min=-3.14, max=3.14, unit="rad") - super().__init__("sine_model", amplitude=amp, frequency=freq, phase=phase) - - def __call__(self, x): - return self.amplitude.value * np.sin(2*np.pi*self.frequency.value*x + self.phase.value) - - # Fit to experimental data - model = SineModel() - model.amplitude.fixed = False # Allow fitting - fitter = Fitter(model, model) - result = fitter.fit(x=x_data, y=y_data) - -Key Features -============ - -**Scientific Parameters with Units** - Parameters automatically handle physical units, bounds, and uncertainties using `scipp `_ integration. - -**Parameter Dependencies** - Express mathematical relationships between parameters that update automatically when dependencies change. - -**Multi-Backend Fitting** - Unified interface to LMFit, Bumps, and DFO-LS optimization engines with easy algorithm comparison. - -**Complete Serialization** - Save and restore entire model states including parameter relationships and dependencies. - -**Global State Management** - Automatic tracking of all objects and their relationships with built-in undo/redo capabilities. - -**Developer-Friendly** - Clean APIs, comprehensive testing utilities, and extensive documentation for building scientific applications. - -Why EasyScience? -================ - -**Type Safety & Units** - Prevent common scientific computing errors with automatic unit checking and strong typing. - -**Reproducible Research** - Complete state serialization ensures exact reproducibility of scientific analyses. - -**Algorithm Flexibility** - Compare different optimization approaches without changing your model code. - -**Extensible Architecture** - Descriptor pattern makes it easy to create new parameter types and model components. - -Open Source & Cross-Platform -============================ - -EasyScience is free and open-source software with the source code openly shared on `GitHub repository `_. - -* **Cross-platform** - Written in Python and available for Windows, macOS, and Linux -* **Well-tested** - Comprehensive test suite ensuring reliability across platforms -* **Community-driven** - Open to contributions and feature requests -* **Production-ready** - Used in multiple scientific applications worldwide - - -Projects Built with EasyScience -=============================== - -EasyScience serves as the foundation for several scientific applications: - -**easyDiffraction** - .. image:: https://raw.githubusercontent.com/easyScience/easyDiffractionWww/master/assets/img/card.png - :target: https://easydiffraction.org - :width: 300px - - Scientific software for modeling and analysis of neutron diffraction data, providing an intuitive interface for crystallographic refinement. - -**easyReflectometry** - .. image:: https://raw.githubusercontent.com/easyScience/easyReflectometryWww/master/assets/img/card.png - :target: https://easyreflectometry.org - :width: 300px - - Scientific software for modeling and analysis of neutron reflectometry data, enabling detailed study of thin film structures. - -**Your Project Here** - EasyScience's flexible architecture makes it ideal for building domain-specific scientific applications. The comprehensive API and documentation help you get started quickly. - -Quick Start -=========== - -Ready to begin? Here's how to get started: - -1. **Install EasyScience**: ``pip install easyscience`` -2. **Read the Overview**: Understand the core concepts and architecture -3. **Try the Examples**: Work through practical fitting examples -4. **Explore the API**: Dive into the comprehensive reference documentation - -.. code-block:: bash - - pip install easyscience - -Then explore the tutorials and examples to learn the key concepts! - -Documentation Guide -=================== - -.. toctree:: - :caption: Getting Started - :maxdepth: 2 - :titlesonly: - - getting-started/overview - getting-started/installation - -New to EasyScience? Start with the :doc:`getting-started/overview` to understand the core concepts, then follow the :doc:`getting-started/installation` guide. - -.. toctree:: - :caption: User Guides - :maxdepth: 2 - :titlesonly: - - fitting/introduction - -Learn how to use EasyScience for scientific modeling and data fitting with comprehensive examples and best practices. - -.. toctree:: - :caption: API Reference - :maxdepth: 2 - :titlesonly: - - reference/base - -Complete API documentation for all classes, methods, and functions in EasyScience. - -.. toctree:: - :caption: Examples - :maxdepth: 2 - :titlesonly: - - base_examples/index - fitting_examples/index - -Practical examples and tutorials demonstrating real-world usage patterns. - -Need Help? -========== - -* **GitHub Issues**: Report bugs or request features on `GitHub Issues `_ -* **Discussions**: Ask questions in `GitHub Discussions `_ -* **API Reference**: Complete documentation of all classes and methods -* **Examples**: Practical tutorials and code samples - -Contributing -============ - -EasyScience is developed openly and welcomes contributions! Whether you're fixing bugs, adding features, improving documentation, or sharing usage examples, your contributions help make scientific computing more accessible. - -Visit our `GitHub repository `_ to: - -* Report issues or suggest features -* Submit pull requests -* Join discussions about development -* Help improve documentation - -Indices and tables -================== - -* :ref:`genindex` -* :ref:`modindex` -* :ref:`search` \ No newline at end of file diff --git a/docs/src/reference/base.rst b/docs/src/reference/base.rst deleted file mode 100644 index 1d91803c..00000000 --- a/docs/src/reference/base.rst +++ /dev/null @@ -1,323 +0,0 @@ -============== -API Reference -============== - -This reference provides detailed documentation for all EasyScience classes and functions. - -Core Variables and Descriptors -============================== - -Descriptor Base Classes ------------------------ - -.. autoclass:: easyscience.variable.DescriptorBase - :members: - :inherited-members: - :show-inheritance: - -.. autoclass:: easyscience.variable.DescriptorNumber - :members: - :inherited-members: - :show-inheritance: - -.. autoclass:: easyscience.variable.DescriptorArray - :members: - :inherited-members: - :show-inheritance: - -.. autoclass:: easyscience.variable.DescriptorStr - :members: - :inherited-members: - :show-inheritance: - -.. autoclass:: easyscience.variable.DescriptorBool - :members: - :inherited-members: - :show-inheritance: - -.. autoclass:: easyscience.variable.DescriptorAnyType - :members: - :inherited-members: - :show-inheritance: - -Parameters ----------- - -.. autoclass:: easyscience.variable.Parameter - :members: - :inherited-members: - :show-inheritance: - - The Parameter class extends DescriptorNumber with fitting capabilities, bounds, and dependency relationships. - - **Key Methods:** - - .. automethod:: from_dependency - :noindex: - .. automethod:: make_dependent_on - :noindex: - .. automethod:: make_independent - :noindex: - .. automethod:: resolve_pending_dependencies - :noindex: - -Base Classes for Models -======================= - -BasedBase ---------- - -.. autoclass:: easyscience.base_classes.BasedBase - :members: - :inherited-members: - :show-inheritance: - - Base class providing serialization, global object registration, and interface management. - -ObjBase -------- - -.. autoclass:: easyscience.base_classes.ObjBase - :members: - :inherited-members: - :show-inheritance: - - Container class for creating scientific models with parameters. All user-defined models should inherit from this class. - - **Key Methods:** - - .. automethod:: get_fit_parameters - :noindex: - .. automethod:: get_parameters - :noindex: - .. automethod:: _add_component - -Collections ------------ - -.. autoclass:: easyscience.base_classes.CollectionBase - :members: - :inherited-members: - :show-inheritance: - - Mutable sequence container for scientific objects with automatic parameter tracking. - -Fitting and Optimization -========================= - -Fitter -------- - -.. autoclass:: easyscience.fitting.Fitter - :members: - :show-inheritance: - - Main fitting engine supporting multiple optimization backends. - - **Key Methods:** - - .. autoproperty:: fit - :noindex: - .. automethod:: switch_minimizer - :noindex: - .. automethod:: make_model - .. automethod:: evaluate - -Available Minimizers --------------------- - -.. autoclass:: easyscience.fitting.AvailableMinimizers - :members: - :show-inheritance: - - Enumeration of available optimization backends. - -Fit Results ------------ - -.. autoclass:: easyscience.fitting.FitResults - :members: - :show-inheritance: - - Container for fitting results including parameters, statistics, and diagnostics. - -Minimizer Base Classes ----------------------- - -.. autoclass:: easyscience.fitting.minimizers.MinimizerBase - :members: - :show-inheritance: - - Abstract base class for all minimizer implementations. - -.. autoclass:: easyscience.fitting.minimizers.LMFit - :members: - :show-inheritance: - - LMFit-based minimizer implementation. - -.. autoclass:: easyscience.fitting.minimizers.Bumps - :members: - :show-inheritance: - - Bumps-based minimizer implementation. - -.. autoclass:: easyscience.fitting.minimizers.DFO - :members: - :show-inheritance: - - DFO-LS-based minimizer implementation. - -Global State Management -======================== - -Global Object -------------- - -.. autoclass:: easyscience.global_object.GlobalObject - :members: - :show-inheritance: - - Singleton managing global state, logging, and object tracking. - -Object Map ----------- - -.. autoclass:: easyscience.global_object.Map - :members: - :show-inheritance: - - Graph-based registry for tracking object relationships and dependencies. - -Undo/Redo System ----------------- - -.. autoclass:: easyscience.global_object.undo_redo.UndoStack - :members: - :show-inheritance: - - Stack-based undo/redo system for parameter changes. - -Serialization and I/O -===================== - -Serializer Components ---------------------- - -.. autoclass:: easyscience.io.SerializerComponent - :members: - :show-inheritance: - - Base class providing serialization capabilities. - -.. autoclass:: easyscience.io.SerializerDict - :members: - :show-inheritance: - - Dictionary-based serialization implementation. - -.. autoclass:: easyscience.io.SerializerBase - :members: - :show-inheritance: - - Base serialization functionality. - -Models and Examples -=================== - -Polynomial Model ----------------- - -.. autoclass:: easyscience.models.Polynomial - :members: - :show-inheritance: - - Built-in polynomial model for demonstration and testing. - -Job Management -============== - -Analysis and Experiments ------------------------- - -.. autoclass:: easyscience.job.AnalysisBase - :members: - :show-inheritance: - -.. autoclass:: easyscience.job.ExperimentBase - :members: - :show-inheritance: - -.. autoclass:: easyscience.job.JobBase - :members: - :show-inheritance: - -.. autoclass:: easyscience.job.TheoreticalModelBase - :members: - :show-inheritance: - -Utility Functions -================= - -Decorators ----------- - -.. autofunction:: easyscience.global_object.undo_redo.property_stack - - Decorator for properties that should be tracked in the undo/redo system. - -Class Tools ------------ - -.. autofunction:: easyscience.utils.classTools.addLoggedProp - - Utility for adding logged properties to classes. - -String Utilities ----------------- - -.. automodule:: easyscience.utils.string - :members: - -Parameter Dependencies ------------------------ - -.. autofunction:: easyscience.variable.parameter_dependency_resolver.resolve_all_parameter_dependencies - - Resolve all pending parameter dependencies after deserialization. - -.. autofunction:: easyscience.variable.parameter_dependency_resolver.get_parameters_with_pending_dependencies - - Find parameters that have unresolved dependencies. - -Constants and Enumerations -=========================== - -.. autodata:: easyscience.global_object - :annotation: GlobalObject - - Global singleton instance managing application state. - -Exception Classes -================= - -.. autoclass:: easyscience.fitting.minimizers.FitError - :show-inheritance: - - Exception raised when fitting operations fail. - -.. autoclass:: scipp.UnitError - :show-inheritance: - - Exception raised for unit-related errors (from scipp dependency). - -Usage Examples -============== - -For practical usage examples and tutorials, see: - -* :doc:`../getting-started/overview` - Introduction and key concepts -* :doc:`../fitting/introduction` - Comprehensive fitting guide -* :doc:`../getting-started/installation` - Installation instructions - -The API reference covers all public classes and methods. 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pyyaml>=3.10 ; extra == 'watchmedo' + requires_python: '>=3.9' - pypi: https://files.pythonhosted.org/packages/af/b5/123f13c975e9f27ab9c0770f514345bd406d0e8d3b7a0723af9d43f710af/wcwidth-0.2.14-py2.py3-none-any.whl name: wcwidth version: 0.2.14 From e4fff241a3d8b784ddde5f9ded704818557057e3 Mon Sep 17 00:00:00 2001 From: rozyczko Date: Wed, 10 Dec 2025 15:25:22 +0100 Subject: [PATCH 3/8] added missing file --- mkdocs.yml | 84 ++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 84 insertions(+) create mode 100644 mkdocs.yml diff --git a/mkdocs.yml b/mkdocs.yml new file mode 100644 index 00000000..2f247a35 --- /dev/null +++ b/mkdocs.yml @@ -0,0 +1,84 @@ +site_name: EasyScience +site_url: https://easyscience.github.io/EasyScience/ +repo_url: https://github.com/EasyScience/EasyScience +repo_name: EasyScience/EasyScience +edit_uri: edit/master/docs/ + +theme: + name: material + features: + - navigation.tabs + - navigation.sections + - navigation.expand + - toc.integrate + - content.code.copy + palette: + - scheme: default + primary: indigo + accent: indigo + toggle: + icon: material/brightness-7 + name: Switch to dark mode + - scheme: slate + primary: indigo + accent: indigo + toggle: + icon: material/brightness-4 + name: Switch to light mode + +plugins: + - search + - mkdocstrings: + handlers: + python: + options: + docstring_style: numpy + show_source: true + show_root_heading: true + members_order: source + separate_signature: true + show_bases: true + paths: [src] + # Gallery plugin commented out - needs sphinx-gallery integration or alternative + # The examples can be manually added to docs/base_examples and docs/fitting_examples + # - gallery: + # examples_dirs: + # - Examples/base + # - Examples/fitting + # gallery_dirs: + # - docs/base_examples + # - docs/fitting_examples + # matplotlib_animations: true + # image_scrapers: matplotlib + # abort_on_example_error: false + +markdown_extensions: + - admonition + - pymdownx.details + - pymdownx.superfences + - pymdownx.highlight: + anchor_linenums: true + - pymdownx.inlinehilite + - pymdownx.snippets + - pymdownx.arithmatex: + generic: true + - attr_list + - md_in_html + +extra_javascript: + - javascripts/mathjax.js + - https://polyfill.io/v3/polyfill.min.js?features=es6 + - https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js + +nav: + - Home: index.md + - Getting Started: + - Overview: getting-started/overview.md + - Installation: getting-started/installation.md + - User Guides: + - Fitting Introduction: fitting/introduction.md + - API Reference: + - Base Classes: reference/base.md + - Examples: + - Base Examples: base_examples/index.md + - Fitting Examples: fitting_examples/index.md From 6452c6135ecc7c2c9e467cc6a31976ea9d7bcbea Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 11 Dec 2025 11:23:39 +0100 Subject: [PATCH 4/8] updated examples --- Examples/base/README.md | 3 + Examples/base/README.rst | 6 - Examples/fitting/{README.rst => README.md} | 5 +- Examples/fitting/plot_fitting1.py | 78 ++ .../images/sphx_glr_plot_baseclass1_001.png | Bin 51484 -> 0 bytes .../images/sphx_glr_plot_baseclass1_002.png | Bin 65107 -> 0 bytes .../thumb/sphx_glr_plot_baseclass1_thumb.png | Bin 43109 -> 0 bytes docs/base_examples/index.md | 34 +- docs/base_examples/index.rst | 65 - .../plot_baseclass1.codeobj.json | 1148 ----------------- docs/base_examples/plot_baseclass1.ipynb | 21 +- docs/base_examples/plot_baseclass1.rst | 219 ---- docs/base_examples/sg_execution_times.rst | 37 - docs/fitting_examples/index.md | 32 +- docs/fitting_examples/index.rst | 38 - docs/fitting_examples/sg_execution_times.rst | 37 - mkdocs.yml | 20 +- src/easyscience/__init__.py | 14 +- src/easyscience/base_classes/__init__.py | 10 +- src/easyscience/io/__init__.py | 6 +- src/easyscience/models/polynomial.py | 4 +- src/easyscience/variable/__init__.py | 14 +- 22 files changed, 193 insertions(+), 1598 deletions(-) create mode 100644 Examples/base/README.md delete mode 100644 Examples/base/README.rst rename Examples/fitting/{README.rst => README.md} (66%) create mode 100644 Examples/fitting/plot_fitting1.py delete mode 100644 docs/base_examples/images/sphx_glr_plot_baseclass1_001.png delete mode 100644 docs/base_examples/images/sphx_glr_plot_baseclass1_002.png delete mode 100644 docs/base_examples/images/thumb/sphx_glr_plot_baseclass1_thumb.png delete mode 100644 docs/base_examples/index.rst delete mode 100644 docs/base_examples/plot_baseclass1.codeobj.json delete mode 100644 docs/base_examples/plot_baseclass1.rst delete mode 100644 docs/base_examples/sg_execution_times.rst delete mode 100644 docs/fitting_examples/index.rst delete mode 100644 docs/fitting_examples/sg_execution_times.rst diff --git a/Examples/base/README.md b/Examples/base/README.md new file mode 100644 index 00000000..3a98f70e --- /dev/null +++ b/Examples/base/README.md @@ -0,0 +1,3 @@ +# Subclassing Examples + +This section gathers examples which correspond to subclassing the `easyscience.base_classes.ObjBase` class. diff --git a/Examples/base/README.rst b/Examples/base/README.rst deleted file mode 100644 index 46da573a..00000000 --- a/Examples/base/README.rst +++ /dev/null @@ -1,6 +0,0 @@ -.. _base_examples: - -Subclassing Examples ------------------------- - -This section gathers examples which correspond to subclassing the :class:`easyscience.base_classes.ObjBase` class. diff --git a/Examples/fitting/README.rst b/Examples/fitting/README.md similarity index 66% rename from Examples/fitting/README.rst rename to Examples/fitting/README.md index 614960cb..ffea967e 100644 --- a/Examples/fitting/README.rst +++ b/Examples/fitting/README.md @@ -1,6 +1,3 @@ -.. _fitting_examples: - -Fitting Examples ----------------- +# Fitting Examples This section gathers examples which demonstrate fitting functionality using EasyScience's fitting capabilities. diff --git a/Examples/fitting/plot_fitting1.py b/Examples/fitting/plot_fitting1.py new file mode 100644 index 00000000..f130b7ef --- /dev/null +++ b/Examples/fitting/plot_fitting1.py @@ -0,0 +1,78 @@ +""" +Simple Fitting Example +====================== + +This example demonstrates a simple fitting procedure using :class:`easyscience.fitting.Fitter`. +""" + +import numpy as np +import matplotlib.pyplot as plt + +from easyscience.fitting import Fitter +from easyscience.base_classes import ObjBase +from easyscience.variable import Parameter + +# %% +# Define the Model +# ---------------- +# We define a simple linear model with parameters `m` (slope) and `c` (intercept). + +class Line(ObjBase): + def __init__(self, m: Parameter, c: Parameter): + super().__init__('line', m=m, c=c) + + def __call__(self, x): + return self.c.value + self.m.value * x + +# Initialize parameters +m = Parameter('m', 1) +c = Parameter('c', 1) +b = Line(m, c) + +# %% +# Define the Fitting Function +# --------------------------- +# The fitting function takes the independent variable `x` and returns the model prediction. + +def fit_fun(x): + return b(x) + +# %% +# Setup the Fitter +# ---------------- +# Initialize the Fitter with the model object and the fitting function. + +f = Fitter(b, fit_fun) + +# %% +# Generate Data +# ------------- +# Create some synthetic data to fit. + +x = np.array([1, 2, 3]) +y = np.array([2, 4, 6]) - 1 +# x=1, y=1. x=2, y=3. x=3, y=5. +# Expected result: m=2, c=-1. + +# %% +# Perform Fit +# ----------- +# Run the fit. + +# We need to provide weights for the fit. 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+ + + Subclassing ObjBase - Simple Pendulum + + + +

+ + + +
+ + + + + + +[:fontawesome-solid-download: Download all examples in Python source code: base_examples_python.zip](./base_examples_python.zip){ .md-button .center} + +[:fontawesome-solid-download: Download all examples in Jupyter notebooks: base_examples_jupyter.zip](./base_examples_jupyter.zip){ .md-button .center} + + +[Gallery generated by mkdocs-gallery](https://smarie.github.io/mkdocs-gallery){: .mkd-glr-signature } diff --git a/docs/base_examples/index.rst b/docs/base_examples/index.rst deleted file mode 100644 index 1e47a29a..00000000 --- a/docs/base_examples/index.rst +++ /dev/null @@ -1,65 +0,0 @@ -:orphan: - -.. _base_examples: - -Subclassing Examples ------------------------- - -This section gathers examples which correspond to subclassing the :class:`easyscience.base_classes.ObjBase` class. - - - -.. raw:: html - -
- -.. thumbnail-parent-div-open - -.. raw:: html - -
- -.. only:: html - - .. image:: /base_examples/images/thumb/sphx_glr_plot_baseclass1_thumb.png - :alt: - - :ref:`sphx_glr_base_examples_plot_baseclass1.py` - -.. raw:: html - -
Subclassing ObjBase - Simple Pendulum
-
- - -.. thumbnail-parent-div-close - -.. raw:: html - -
- - -.. toctree:: - :hidden: - - /base_examples/plot_baseclass1 - - -.. only:: html - - .. container:: sphx-glr-footer sphx-glr-footer-gallery - - .. container:: sphx-glr-download sphx-glr-download-python - - :download:`Download all examples in Python source code: base_examples_python.zip ` - - .. container:: sphx-glr-download sphx-glr-download-jupyter - - :download:`Download all examples in Jupyter notebooks: base_examples_jupyter.zip ` - - -.. only:: html - - .. rst-class:: sphx-glr-signature - - `Gallery generated by Sphinx-Gallery `_ diff --git a/docs/base_examples/plot_baseclass1.codeobj.json b/docs/base_examples/plot_baseclass1.codeobj.json deleted file mode 100644 index fa391081..00000000 --- a/docs/base_examples/plot_baseclass1.codeobj.json +++ /dev/null @@ -1,1148 +0,0 @@ -{ - "EasyScience.variable.Parameter": [ - { - "is_class": false, - "is_explicit": true, - "module": "EasyScience.variable", - "module_short": "EasyScience.variable", - "name": "Parameter" - } - ], - "ObjBase": [ - { - "is_class": true, - "is_explicit": false, - "module": "easyscience.base_classes.obj_base", - "module_short": "easyscience", - "name": "ObjBase" - }, - { - "is_class": true, - "is_explicit": false, - "module": "easyscience.base_classes", - "module_short": "easyscience", - "name": "ObjBase" - }, - { - "is_class": true, - "is_explicit": false, - "module": "easyscience", - "module_short": "easyscience", - "name": "ObjBase" - }, - { - "is_class": true, - "is_explicit": false, - "module": "easyscience.base_classes.based_base", - "module_short": "easyscience.base_classes", - "name": "BasedBase" - }, - { - "is_class": true, - "is_explicit": false, - "module": "easyscience.base_classes", - "module_short": "easyscience.base_classes", - "name": "BasedBase" - }, - { - "is_class": true, - "is_explicit": false, - "module": "easyscience", - "module_short": "easyscience", - "name": "BasedBase" - }, - { - "is_class": true, - "is_explicit": false, - "module": "easyscience.io.serializer_component", - 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"name": "SerializerComponent.plot" - } - ], - "p4": [ - { - "is_class": false, - "is_explicit": false, - "module": "__main__", - "module_short": "__main__", - "name": "Pendulum" - } - ], - "p4.plot": [ - { - "is_class": false, - "is_explicit": false, - "module": "__main__", - "module_short": "__main__", - "name": "Pendulum.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "__main__", - "module_short": "__main__", - "name": "Pendulum.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.base_classes.obj_base", - "module_short": "easyscience.base_classes.obj_base", - "name": "ObjBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.base_classes", - "module_short": "easyscience.base_classes", - "name": "ObjBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience", - "module_short": "easyscience", - "name": "ObjBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.base_classes.based_base", - "module_short": "easyscience.base_classes.based_base", - "name": "BasedBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.base_classes", - "module_short": "easyscience.base_classes", - "name": "BasedBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience", - "module_short": "easyscience", - "name": "BasedBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.io.serializer_component", - "module_short": "easyscience.io.serializer_component", - "name": "SerializerComponent.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.io", - "module_short": "easyscience.io", - "name": "SerializerComponent.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience", - "module_short": "easyscience", - "name": "SerializerComponent.plot" - } - ], - "pendulum": [ - { - "is_class": false, - "is_explicit": false, - "module": "__main__", - "module_short": "__main__", - "name": "Pendulum" - } - ], - "pendulum.p": [ - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.variable.parameter", - "module_short": "easyscience", - "name": "Parameter" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.variable", - "module_short": "easyscience", - "name": "Parameter" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience", - "module_short": "easyscience", - "name": "Parameter" - } - ], - "pendulum.plot": [ - { - "is_class": false, - "is_explicit": false, - "module": "__main__", - "module_short": "__main__", - "name": "Pendulum.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "__main__", - "module_short": "__main__", - "name": "Pendulum.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.base_classes.obj_base", - "module_short": "easyscience.base_classes.obj_base", - "name": "ObjBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.base_classes", - "module_short": "easyscience.base_classes", - "name": "ObjBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience", - "module_short": "easyscience", - "name": "ObjBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.base_classes.based_base", - "module_short": "easyscience.base_classes.based_base", - "name": "BasedBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.base_classes", - "module_short": "easyscience.base_classes", - "name": "BasedBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience", - "module_short": "easyscience", - "name": "BasedBase.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.io.serializer_component", - "module_short": "easyscience.io.serializer_component", - "name": "SerializerComponent.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience.io", - "module_short": "easyscience.io", - "name": "SerializerComponent.plot" - }, - { - "is_class": false, - "is_explicit": false, - "module": "easyscience", - "module_short": "easyscience", - "name": "SerializerComponent.plot" - } - ], - "pendulum_array": [ - { - "is_class": false, - "is_explicit": false, - "module": "builtins", - "module_short": "builtins", - "name": "list" - } - ], - "plt": [ - { - "is_class": false, - "is_explicit": false, - "module": "builtins", - "module_short": "builtins", - "name": "module" - }, - { - "is_class": false, - "is_explicit": false, - "module": "matplotlib", - "module_short": "matplotlib", - "name": "pyplot" - } - ], - "plt.figure": [ - { - "is_class": false, - "is_explicit": false, - "module": "builtins", - "module_short": "builtins", - "name": "function" - }, - { - "is_class": false, - "is_explicit": false, - "module": "matplotlib.pyplot", - "module_short": "matplotlib.pyplot", - "name": "figure" - } - ], - "plt.legend": [ - { - "is_class": false, - "is_explicit": false, - "module": "builtins", - "module_short": "builtins", - "name": "function" - }, - { - "is_class": false, - "is_explicit": false, - "module": "matplotlib.pyplot", - "module_short": "matplotlib.pyplot", - "name": "legend" - } - ], - "t": [ - { - "is_class": false, - "is_explicit": false, - "module": "numpy", - "module_short": "numpy", - "name": "ndarray" - } - ] -} \ No newline at end of file diff --git a/docs/base_examples/plot_baseclass1.ipynb b/docs/base_examples/plot_baseclass1.ipynb index 1d27f62f..7fa8ee43 100644 --- a/docs/base_examples/plot_baseclass1.ipynb +++ b/docs/base_examples/plot_baseclass1.ipynb @@ -1,10 +1,21 @@ { "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "%matplotlib inline" + ] + }, { "cell_type": "markdown", "metadata": {}, "source": [ - "\n# Subclassing ObjBase - Simple Pendulum\nThis example shows how to subclass :class:`easyscience.base_classes.ObjBase` with parameters from\n:class:`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled.\n\n\\begin{align}y = A \\sin (2 \\pi f t + \\phi )\\end{align}\n\n## Imports\n\nFirstly the necessary imports. Notice that we import numpy from easyscience. This is not done for any reason other than\nsaving time from multiple imports.\n" + "\nSubclassing ObjBase - Simple Pendulum\n=====================================\nThis example shows how to subclass :class:`easyscience.base_classes.ObjBase` with parameters from\n:class:`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled.\n\n.. math::\n y = A \\sin (2 \\pi f t + \\phi )\n\nImports\n*******\n\nFirstly the necessary imports. Notice that we import numpy from easyscience. This is not done for any reason other than\nsaving time from multiple imports.\n" ] }, { @@ -22,7 +33,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "## Subclassing\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" + "Subclassing\n***********\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" ] }, { @@ -40,7 +51,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "## Single Example\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" + "Single Example\n**************\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" ] }, { @@ -76,7 +87,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "## Multiple Examples\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" + "Multiple Examples\n*****************\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" ] }, { @@ -107,7 +118,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.13.9" + "version": "3.12.11" } }, "nbformat": 4, diff --git a/docs/base_examples/plot_baseclass1.rst b/docs/base_examples/plot_baseclass1.rst deleted file mode 100644 index 7e673274..00000000 --- a/docs/base_examples/plot_baseclass1.rst +++ /dev/null @@ -1,219 +0,0 @@ - -.. DO NOT EDIT. -.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. -.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: -.. "base_examples\plot_baseclass1.py" -.. LINE NUMBERS ARE GIVEN BELOW. - -.. only:: html - - .. note:: - :class: sphx-glr-download-link-note - - :ref:`Go to the end ` - to download the full example code. - -.. rst-class:: sphx-glr-example-title - -.. _sphx_glr_base_examples_plot_baseclass1.py: - - -Subclassing ObjBase - Simple Pendulum -===================================== -This example shows how to subclass :class:`easyscience.base_classes.ObjBase` with parameters from -:class:`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled. - -.. math:: - y = A \sin (2 \pi f t + \phi ) - -Imports -******* - -Firstly the necessary imports. Notice that we import numpy from easyscience. This is not done for any reason other than -saving time from multiple imports. - -.. GENERATED FROM PYTHON SOURCE LINES 16-23 - -.. code-block:: Python - - - import matplotlib.pyplot as plt - import numpy as np - - from easyscience.base_classes import ObjBase - from easyscience.variable import Parameter - - - - - - - - -.. GENERATED FROM PYTHON SOURCE LINES 24-30 - -Subclassing -*********** -To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your -rST and your code. This separates your example -into distinct text and code blocks. You can continue writing code below the -embedded rST text block: - -.. GENERATED FROM PYTHON SOURCE LINES 30-55 - -.. code-block:: Python - - - - class Pendulum(ObjBase): - def __init__(self, A: Parameter, f: Parameter, p: Parameter): - super(Pendulum, self).__init__('SimplePendulum', A=A, f=f, p=p) - - @classmethod - def from_pars(cls, A: float = 1, f: float = 1, p: float = 0): - A = Parameter('Amplitude', A) - f = Parameter('Frequency', f) - p = Parameter('Phase', p) - return cls(A, f, p) - - def __call__(self, t): - return self.A.value * np.sin(2 * np.pi * self.f.value * t + self.p.value) - - def plot(self, time, axis=None, **kwargs): - if axis is None: - axis = plt - else: - axis.set_title(f'A={self.A.value}, F={self.f.value}, P={self.p.value}') - p = axis.plot(time, self(time), **kwargs) - return p - - - - - - - - - -.. GENERATED FROM PYTHON SOURCE LINES 56-62 - -Single Example -************** -To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your -rST and your code. This separates your example -into distinct text and code blocks. You can continue writing code below the -embedded rST text block: - -.. GENERATED FROM PYTHON SOURCE LINES 62-71 - -.. code-block:: Python - - - p1 = Pendulum.from_pars() - # Another pendulum with Amplitude = 5 - p2 = Pendulum.from_pars(A=5) - # Another pendulum with Frequency = 4 - p3 = Pendulum.from_pars(A=5, f=4) - # Another pendulum with Phase = pi/2 - p4 = Pendulum.from_pars(A=5, f=4, p=np.pi / 2) - - - - - - - - -.. GENERATED FROM PYTHON SOURCE LINES 72-73 - -Plotting - -.. GENERATED FROM PYTHON SOURCE LINES 73-84 - -.. code-block:: Python - - - t = np.linspace(0, 3, 601) - fig = plt.figure() - gs = fig.add_gridspec(2, 2) - (ax1, ax2), (ax3, ax4) = gs.subplots(sharex='col', sharey='row') - p1.plot(t, axis=ax1) - p2.plot(t, axis=ax2) - p3.plot(t, axis=ax3) - p4.plot(t, axis=ax4) - fig.show() - - - - -.. image-sg:: /base_examples/images/sphx_glr_plot_baseclass1_001.png - :alt: A=1.0, F=1.0, P=0.0, A=5.0, F=1.0, P=0.0, A=5.0, F=4.0, P=0.0, A=5.0, F=4.0, P=1.5707963267948966 - :srcset: /base_examples/images/sphx_glr_plot_baseclass1_001.png - :class: sphx-glr-single-img - - - - - -.. GENERATED FROM PYTHON SOURCE LINES 85-91 - -Multiple Examples -***************** -To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your -rST and your code. This separates your example -into distinct text and code blocks. You can continue writing code below the -embedded rST text block: - -.. GENERATED FROM PYTHON SOURCE LINES 91-98 - -.. code-block:: Python - - - pendulum_array = [Pendulum.from_pars(p=phase) for phase in np.linspace(0, 1, 3)] - fig = plt.figure() - for pendulum in pendulum_array: - pendulum.plot(t, label=f'Phase = {pendulum.p}') - plt.legend(loc='lower right') - fig.show() - - - -.. image-sg:: /base_examples/images/sphx_glr_plot_baseclass1_002.png - :alt: plot baseclass1 - :srcset: /base_examples/images/sphx_glr_plot_baseclass1_002.png - :class: sphx-glr-single-img - - - - - - -.. rst-class:: sphx-glr-timing - - **Total running time of the script:** (0 minutes 0.247 seconds) - - -.. _sphx_glr_download_base_examples_plot_baseclass1.py: - -.. only:: html - - .. container:: sphx-glr-footer sphx-glr-footer-example - - .. container:: sphx-glr-download sphx-glr-download-jupyter - - :download:`Download Jupyter notebook: plot_baseclass1.ipynb ` - - .. container:: sphx-glr-download sphx-glr-download-python - - :download:`Download Python source code: plot_baseclass1.py ` - - .. container:: sphx-glr-download sphx-glr-download-zip - - :download:`Download zipped: plot_baseclass1.zip ` - - -.. only:: html - - .. rst-class:: sphx-glr-signature - - `Gallery generated by Sphinx-Gallery `_ diff --git a/docs/base_examples/sg_execution_times.rst b/docs/base_examples/sg_execution_times.rst deleted file mode 100644 index 01f4986b..00000000 --- a/docs/base_examples/sg_execution_times.rst +++ /dev/null @@ -1,37 +0,0 @@ - -:orphan: - -.. _sphx_glr_base_examples_sg_execution_times: - - -Computation times -================= -**00:00.247** total execution time for 1 file **from base_examples**: - -.. container:: - - .. raw:: html - - - - - - - - .. list-table:: - :header-rows: 1 - :class: table table-striped sg-datatable - - * - Example - - Time - - Mem (MB) - * - :ref:`sphx_glr_base_examples_plot_baseclass1.py` (``plot_baseclass1.py``) - - 00:00.247 - - 0.0 diff --git a/docs/fitting_examples/index.md b/docs/fitting_examples/index.md index 02674507..facfb25c 100644 --- a/docs/fitting_examples/index.md +++ b/docs/fitting_examples/index.md @@ -1,5 +1,33 @@ # Fitting Examples -This gallery contains examples demonstrating fitting capabilities in EasyScience. +This section gathers examples which demonstrate fitting functionality using EasyScience's fitting capabilities. -Examples are automatically generated from the Python scripts in the `Examples/fitting/` directory. + + +
+ + Simple Fitting Example +

+ + + Simple Fitting Example + + + +

+ +
+ +
+ + + + + + +[:fontawesome-solid-download: Download all examples in Python source code: fitting_examples_python.zip](./fitting_examples_python.zip){ .md-button .center} + +[:fontawesome-solid-download: Download all examples in Jupyter notebooks: fitting_examples_jupyter.zip](./fitting_examples_jupyter.zip){ .md-button .center} + + +[Gallery generated by mkdocs-gallery](https://smarie.github.io/mkdocs-gallery){: .mkd-glr-signature } diff --git a/docs/fitting_examples/index.rst b/docs/fitting_examples/index.rst deleted file mode 100644 index 23709f47..00000000 --- a/docs/fitting_examples/index.rst +++ /dev/null @@ -1,38 +0,0 @@ -:orphan: - -.. _fitting_examples: - -Fitting Examples ----------------- - -This section gathers examples which demonstrate fitting functionality using EasyScience's fitting capabilities. - - - -.. raw:: html - -
- -.. thumbnail-parent-div-open - -.. thumbnail-parent-div-close - -.. raw:: html - -
- - -.. only:: html - - .. container:: sphx-glr-footer sphx-glr-footer-gallery - - .. container:: sphx-glr-download sphx-glr-download-python - - :download:`Download all examples in Python source code: fitting_examples_python.zip ` - - -.. only:: html - - .. rst-class:: sphx-glr-signature - - `Gallery generated by Sphinx-Gallery `_ diff --git a/docs/fitting_examples/sg_execution_times.rst b/docs/fitting_examples/sg_execution_times.rst deleted file mode 100644 index 05891e05..00000000 --- a/docs/fitting_examples/sg_execution_times.rst +++ /dev/null @@ -1,37 +0,0 @@ - -:orphan: - -.. _sphx_glr_fitting_examples_sg_execution_times: - - -Computation times -================= -**00:00.000** total execution time for 0 files **from fitting_examples**: - -.. container:: - - .. raw:: html - - - - - - - - .. list-table:: - :header-rows: 1 - :class: table table-striped sg-datatable - - * - Example - - Time - - Mem (MB) - * - N/A - - N/A - - N/A diff --git a/mkdocs.yml b/mkdocs.yml index 2f247a35..98843996 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -41,16 +41,16 @@ plugins: paths: [src] # Gallery plugin commented out - needs sphinx-gallery integration or alternative # The examples can be manually added to docs/base_examples and docs/fitting_examples - # - gallery: - # examples_dirs: - # - Examples/base - # - Examples/fitting - # gallery_dirs: - # - docs/base_examples - # - docs/fitting_examples - # matplotlib_animations: true - # image_scrapers: matplotlib - # abort_on_example_error: false + - gallery: + examples_dirs: + - Examples/base + - Examples/fitting + gallery_dirs: + - docs/base_examples + - docs/fitting_examples + matplotlib_animations: true + image_scrapers: matplotlib + abort_on_example_error: false markdown_extensions: - admonition diff --git a/src/easyscience/__init__.py b/src/easyscience/__init__.py index e3d4b084..3c798ad9 100644 --- a/src/easyscience/__init__.py +++ b/src/easyscience/__init__.py @@ -14,11 +14,11 @@ from .variable import Parameter # noqa: E402 __all__ = [ - __version__, - global_object, - ObjBase, - AvailableMinimizers, - Fitter, - DescriptorNumber, - Parameter, + '__version__', + 'global_object', + 'ObjBase', + 'AvailableMinimizers', + 'Fitter', + 'DescriptorNumber', + 'Parameter', ] diff --git a/src/easyscience/base_classes/__init__.py b/src/easyscience/base_classes/__init__.py index 9f3ba080..b43e85b9 100644 --- a/src/easyscience/base_classes/__init__.py +++ b/src/easyscience/base_classes/__init__.py @@ -5,9 +5,9 @@ from .obj_base import ObjBase __all__ = [ - BasedBase, - CollectionBase, - ObjBase, - ModelBase, - NewBase, + 'BasedBase', + 'CollectionBase', + 'ObjBase', + 'ModelBase', + 'NewBase', ] diff --git a/src/easyscience/io/__init__.py b/src/easyscience/io/__init__.py index b21e648c..a52aa287 100644 --- a/src/easyscience/io/__init__.py +++ b/src/easyscience/io/__init__.py @@ -6,7 +6,7 @@ from .serializer_dict import SerializerDict __all__ = [ - SerializerBase, - SerializerComponent, - SerializerDict, + 'SerializerBase', + 'SerializerComponent', + 'SerializerDict', ] diff --git a/src/easyscience/models/polynomial.py b/src/easyscience/models/polynomial.py index 9ea2576e..308faadb 100644 --- a/src/easyscience/models/polynomial.py +++ b/src/easyscience/models/polynomial.py @@ -23,8 +23,8 @@ class Polynomial(ObjBase): ---------- name : str The name of the model. - degree : int - The degree of the polynomial. + coefficients : Optional[Union[Iterable[Union[float, Parameter]], CollectionBase]] + The coefficients of the polynomial. """ coefficients: ClassVar[CollectionBase] diff --git a/src/easyscience/variable/__init__.py b/src/easyscience/variable/__init__.py index 96094cab..25a96597 100644 --- a/src/easyscience/variable/__init__.py +++ b/src/easyscience/variable/__init__.py @@ -7,11 +7,11 @@ from .parameter import Parameter __all__ = [ - DescriptorAnyType, - DescriptorArray, - DescriptorBase, - DescriptorBool, - DescriptorNumber, - DescriptorStr, - Parameter, + 'DescriptorAnyType', + 'DescriptorArray', + 'DescriptorBase', + 'DescriptorBool', + 'DescriptorNumber', + 'DescriptorStr', + 'Parameter', ] From 85433cd500c2fde1e725849facc44350117ca0cb Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 11 Dec 2025 11:51:24 +0100 Subject: [PATCH 5/8] replace default icon with EasyScience icon --- docs/assets/logo_light.svg | 34 ++++++++++++++++++++++++++++++++++ docs/stylesheets/extra.css | 4 ++++ mkdocs.yml | 4 ++++ overrides/partials/logo.html | 3 +++ 4 files changed, 45 insertions(+) create mode 100644 docs/assets/logo_light.svg create mode 100644 docs/stylesheets/extra.css create mode 100644 overrides/partials/logo.html diff --git a/docs/assets/logo_light.svg b/docs/assets/logo_light.svg new file mode 100644 index 00000000..89b48f9f --- /dev/null +++ b/docs/assets/logo_light.svg @@ -0,0 +1,34 @@ + + + + + + + + + + + + + + + + Logo + + Main circle + + + Inner circles + + + + + + + + Text + + + + + \ No newline at end of file diff --git a/docs/stylesheets/extra.css b/docs/stylesheets/extra.css new file mode 100644 index 00000000..68d02641 --- /dev/null +++ b/docs/stylesheets/extra.css @@ -0,0 +1,4 @@ +.md-header__button.md-logo img { + height: 2rem; + width: auto; +} diff --git a/mkdocs.yml b/mkdocs.yml index 98843996..b274e615 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -6,6 +6,7 @@ edit_uri: edit/master/docs/ theme: name: material + custom_dir: overrides features: - navigation.tabs - navigation.sections @@ -65,6 +66,9 @@ markdown_extensions: - attr_list - md_in_html +extra_css: + - stylesheets/extra.css + extra_javascript: - javascripts/mathjax.js - https://polyfill.io/v3/polyfill.min.js?features=es6 diff --git a/overrides/partials/logo.html b/overrides/partials/logo.html new file mode 100644 index 00000000..b4bfa2b2 --- /dev/null +++ b/overrides/partials/logo.html @@ -0,0 +1,3 @@ + From e55886e801f417ae658c3f74d3dbd3acd3b165e9 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 11 Dec 2025 11:52:39 +0100 Subject: [PATCH 6/8] ruff format --- Examples/fitting/plot_fitting1.py | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) diff --git a/Examples/fitting/plot_fitting1.py b/Examples/fitting/plot_fitting1.py index f130b7ef..8766823b 100644 --- a/Examples/fitting/plot_fitting1.py +++ b/Examples/fitting/plot_fitting1.py @@ -17,6 +17,7 @@ # ---------------- # We define a simple linear model with parameters `m` (slope) and `c` (intercept). + class Line(ObjBase): def __init__(self, m: Parameter, c: Parameter): super().__init__('line', m=m, c=c) @@ -24,6 +25,7 @@ def __init__(self, m: Parameter, c: Parameter): def __call__(self, x): return self.c.value + self.m.value * x + # Initialize parameters m = Parameter('m', 1) c = Parameter('c', 1) @@ -34,9 +36,11 @@ def __call__(self, x): # --------------------------- # The fitting function takes the independent variable `x` and returns the model prediction. + def fit_fun(x): return b(x) + # %% # Setup the Fitter # ---------------- @@ -50,7 +54,7 @@ def fit_fun(x): # Create some synthetic data to fit. x = np.array([1, 2, 3]) -y = np.array([2, 4, 6]) - 1 +y = np.array([2, 4, 6]) - 1 # x=1, y=1. x=2, y=3. x=3, y=5. # Expected result: m=2, c=-1. @@ -63,10 +67,10 @@ def fit_fun(x): weights = np.ones_like(x) f_res = f.fit(x, y, weights=weights) -print(f"Goodness of fit (chi2): {f_res.chi2}") -print(f"Reduced chi2: {f_res.reduced_chi}") -print(f"Fitted m: {b.m.value}") -print(f"Fitted c: {b.c.value}") +print(f'Goodness of fit (chi2): {f_res.chi2}') +print(f'Reduced chi2: {f_res.reduced_chi}') +print(f'Fitted m: {b.m.value}') +print(f'Fitted c: {b.c.value}') # %% # Plot Results From c84f8d945468c778656ef00e55590af5cf260f98 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 11 Dec 2025 12:10:39 +0100 Subject: [PATCH 7/8] fixed examples --- Examples/base/plot_baseclass1.py | 26 ++++++++++----------- Examples/fitting/plot_fitting1.py | 28 +++++++++++------------ docs/base_examples/index.md | 2 +- docs/base_examples/plot_baseclass1.ipynb | 8 +++---- docs/base_examples/plot_baseclass1.py | 26 ++++++++++----------- docs/base_examples/plot_baseclass1.py.md5 | 2 +- 6 files changed, 45 insertions(+), 47 deletions(-) diff --git a/Examples/base/plot_baseclass1.py b/Examples/base/plot_baseclass1.py index b87c559e..baa511ee 100644 --- a/Examples/base/plot_baseclass1.py +++ b/Examples/base/plot_baseclass1.py @@ -1,14 +1,14 @@ """ -Subclassing ObjBase - Simple Pendulum -===================================== -This example shows how to subclass :class:`easyscience.base_classes.ObjBase` with parameters from -:class:`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled. +# Subclassing ObjBase - Simple Pendulum -.. math:: +This example shows how to subclass `easyscience.base_classes.ObjBase` with parameters from +`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled. + +$$ y = A \sin (2 \pi f t + \phi ) +$$ -Imports -******* +## Imports Firstly the necessary imports. Notice that we import numpy from easyscience. This is not done for any reason other than saving time from multiple imports. @@ -21,8 +21,8 @@ from easyscience.variable import Parameter # %% -# Subclassing -# *********** +# ## Subclassing +# # To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your # rST and your code. This separates your example # into distinct text and code blocks. You can continue writing code below the @@ -53,8 +53,8 @@ def plot(self, time, axis=None, **kwargs): # %% -# Single Example -# ************** +# ## Single Example +# # To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your # rST and your code. This separates your example # into distinct text and code blocks. You can continue writing code below the @@ -82,8 +82,8 @@ def plot(self, time, axis=None, **kwargs): fig.show() # %% -# Multiple Examples -# ***************** +# ## Multiple Examples +# # To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your # rST and your code. This separates your example # into distinct text and code blocks. You can continue writing code below the diff --git a/Examples/fitting/plot_fitting1.py b/Examples/fitting/plot_fitting1.py index 8766823b..9e2afc5a 100644 --- a/Examples/fitting/plot_fitting1.py +++ b/Examples/fitting/plot_fitting1.py @@ -1,8 +1,7 @@ """ -Simple Fitting Example -====================== +# Simple Fitting Example -This example demonstrates a simple fitting procedure using :class:`easyscience.fitting.Fitter`. +This example demonstrates a simple fitting procedure using `easyscience.fitting.Fitter`. """ import numpy as np @@ -13,8 +12,8 @@ from easyscience.variable import Parameter # %% -# Define the Model -# ---------------- +# ## Define the Model +# # We define a simple linear model with parameters `m` (slope) and `c` (intercept). @@ -32,8 +31,8 @@ def __call__(self, x): b = Line(m, c) # %% -# Define the Fitting Function -# --------------------------- +# ## Define the Fitting Function +# # The fitting function takes the independent variable `x` and returns the model prediction. @@ -42,15 +41,15 @@ def fit_fun(x): # %% -# Setup the Fitter -# ---------------- +# ## Setup the Fitter +# # Initialize the Fitter with the model object and the fitting function. f = Fitter(b, fit_fun) # %% -# Generate Data -# ------------- +# ## Generate Data +# # Create some synthetic data to fit. x = np.array([1, 2, 3]) @@ -59,8 +58,8 @@ def fit_fun(x): # Expected result: m=2, c=-1. # %% -# Perform Fit -# ----------- +# ## Perform Fit +# # Run the fit. # We need to provide weights for the fit. Since we don't have experimental errors, we use equal weights. @@ -73,8 +72,7 @@ def fit_fun(x): print(f'Fitted c: {b.c.value}') # %% -# Plot Results -# ------------ +# ## Plot Results plt.scatter(x, y, label='Data') plt.plot(x, fit_fun(x), label='Fit', color='red') diff --git a/docs/base_examples/index.md b/docs/base_examples/index.md index fe694e35..a5193a77 100644 --- a/docs/base_examples/index.md +++ b/docs/base_examples/index.md @@ -4,7 +4,7 @@ This section gathers examples which correspond to subclassing the `easyscience.b -
+
Subclassing ObjBase - Simple Pendulum

diff --git a/docs/base_examples/plot_baseclass1.ipynb b/docs/base_examples/plot_baseclass1.ipynb index 7fa8ee43..6fcc79aa 100644 --- a/docs/base_examples/plot_baseclass1.ipynb +++ b/docs/base_examples/plot_baseclass1.ipynb @@ -15,7 +15,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "\nSubclassing ObjBase - Simple Pendulum\n=====================================\nThis example shows how to subclass :class:`easyscience.base_classes.ObjBase` with parameters from\n:class:`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled.\n\n.. math::\n y = A \\sin (2 \\pi f t + \\phi )\n\nImports\n*******\n\nFirstly the necessary imports. Notice that we import numpy from easyscience. This is not done for any reason other than\nsaving time from multiple imports.\n" + "\n# Subclassing ObjBase - Simple Pendulum\n\nThis example shows how to subclass `easyscience.base_classes.ObjBase` with parameters from\n`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled.\n\n$$\n y = A \\sin (2 \\pi f t + \\phi )\n$$\n\n## Imports\n\nFirstly the necessary imports. Notice that we import numpy from easyscience. This is not done for any reason other than\nsaving time from multiple imports.\n" ] }, { @@ -33,7 +33,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "Subclassing\n***********\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" + "## Subclassing\n\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" ] }, { @@ -51,7 +51,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "Single Example\n**************\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" + "## Single Example\n\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" ] }, { @@ -87,7 +87,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "Multiple Examples\n*****************\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" + "## Multiple Examples\n\nTo include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your\nrST and your code. This separates your example\ninto distinct text and code blocks. You can continue writing code below the\nembedded rST text block:\n\n" ] }, { diff --git a/docs/base_examples/plot_baseclass1.py b/docs/base_examples/plot_baseclass1.py index b87c559e..baa511ee 100644 --- a/docs/base_examples/plot_baseclass1.py +++ b/docs/base_examples/plot_baseclass1.py @@ -1,14 +1,14 @@ """ -Subclassing ObjBase - Simple Pendulum -===================================== -This example shows how to subclass :class:`easyscience.base_classes.ObjBase` with parameters from -:class:`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled. +# Subclassing ObjBase - Simple Pendulum -.. math:: +This example shows how to subclass `easyscience.base_classes.ObjBase` with parameters from +`EasyScience.variable.Parameter`. For this example a simple pendulum will be modeled. + +$$ y = A \sin (2 \pi f t + \phi ) +$$ -Imports -******* +## Imports Firstly the necessary imports. Notice that we import numpy from easyscience. This is not done for any reason other than saving time from multiple imports. @@ -21,8 +21,8 @@ from easyscience.variable import Parameter # %% -# Subclassing -# *********** +# ## Subclassing +# # To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your # rST and your code. This separates your example # into distinct text and code blocks. You can continue writing code below the @@ -53,8 +53,8 @@ def plot(self, time, axis=None, **kwargs): # %% -# Single Example -# ************** +# ## Single Example +# # To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your # rST and your code. This separates your example # into distinct text and code blocks. You can continue writing code below the @@ -82,8 +82,8 @@ def plot(self, time, axis=None, **kwargs): fig.show() # %% -# Multiple Examples -# ***************** +# ## Multiple Examples +# # To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your # rST and your code. This separates your example # into distinct text and code blocks. You can continue writing code below the diff --git a/docs/base_examples/plot_baseclass1.py.md5 b/docs/base_examples/plot_baseclass1.py.md5 index de6fa82c..c87ff877 100644 --- a/docs/base_examples/plot_baseclass1.py.md5 +++ b/docs/base_examples/plot_baseclass1.py.md5 @@ -1 +1 @@ -1a011c2ca7f8d53a11295e6856e584c3 \ No newline at end of file +f60c2a45eebfeb6af46a1231415c19e0 \ No newline at end of file From 90146fb5f34e04932ae528606b37a9bc1de6d636 Mon Sep 17 00:00:00 2001 From: Piotr Rozyczko Date: Thu, 11 Dec 2025 12:31:10 +0100 Subject: [PATCH 8/8] removed silly template --- docs/index.md | 1 - 1 file changed, 1 deletion(-) diff --git a/docs/index.md b/docs/index.md index 85af302d..63c6dd04 100644 --- a/docs/index.md +++ b/docs/index.md @@ -88,7 +88,6 @@ Scientific software for modeling and analysis of neutron reflectometry data, ena [Visit easyReflectometry](https://easyreflectometry.org) -**Your Project Here** EasyScience's flexible architecture makes it ideal for building domain-specific scientific applications. The comprehensive API and documentation help you get started quickly.