From 1baf21a2dac5be56d565f0e0a733727126ee6f06 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Mon, 13 Jan 2025 14:12:45 +1000 Subject: [PATCH 01/15] PolyTop.Angles docstrings --- polytop/polytop/Angles.py | 173 ++++++++++++++++++++++++++++++-------- 1 file changed, 138 insertions(+), 35 deletions(-) diff --git a/polytop/polytop/Angles.py b/polytop/polytop/Angles.py index 7d2eb28..0ffa268 100644 --- a/polytop/polytop/Angles.py +++ b/polytop/polytop/Angles.py @@ -9,32 +9,27 @@ class Angle: """ Represents an angle between three atoms in a molecular system. - - Attributes - ---------- - atom_a : Atom - The first atom involved in the angle. - atom_b : Atom - The central atom in the angle. - atom_c : Atom - The third atom involved in the angle. - angle_type : str - The type of the angle. - angle_value : float - The value of the angle in degrees. - force_constant : float - The force constant associated with the angle. - """ - def __init__( - self, - atom_a: Atom, - atom_b: Atom, - atom_c: Atom, - angle_type: int, - angle_value: float, - force_constant: float, - ) -> None: + def __init__(self, atom_a: Atom, atom_b: Atom, atom_c: Atom, + angle_type: int, angle_value: float, force_constant: float) -> None: + """ + Represents an angle between three atoms in a molecular system. + + :param atom_a: The first atom involved in the angle. + :type atom_a: Atom + :param atom_b: The central atom in the angle. + :type atom_b: Atom + :param atom_c: The third atom involved in the angle. + :type atom_c: Atom + :param angle_type: The type of the angle. + :type angle_type: int + :param angle_value: The value of the angle in degrees. + :type angle_value: float + :param force_constant: The force constant associated with the angle. + :type force_constant: float + :raises ValueError: If there are not bonds present between atoms A and + B and atoms B and C + """ self.atom_a = atom_a self.atom_b = atom_b self.atom_c = atom_c @@ -51,7 +46,17 @@ def __init__( self.dihedrals = set() @classmethod - def from_line(cls, line: str, atoms): + def from_line(cls, line: str, atoms) -> Angle: + """ + Class method to construct Angle from the line of an ITP file + + :param line: the ITP file line + :type line: str + :param atoms: list of all Atoms in the Topology + :type atoms: List[Atom] + :return: the new Angle + :rtype: Angle + """ parts = line.split() atom_a = atoms[int(parts[0]) - 1] atom_b = atoms[int(parts[1]) - 1] @@ -62,23 +67,70 @@ def from_line(cls, line: str, atoms): return cls(atom_a, atom_b, atom_c, angle_type, angle_value, force_constant) @staticmethod - def find_bonds(atom_a: Atom, atom_b: Atom, atom_c: Atom): + def find_bonds(atom_a: Atom, atom_b: Atom, atom_c: Atom) -> tuple[Bond, Bond]: + """ + Class method to find two bonds present in this angle, between + A-B and B-C Atoms + + :param atom_a: The first atom involved in the angle. + :type atom_a: Atom + :param atom_b: The central atom in the angle. + :type atom_b: Atom + :param atom_c: The third atom involved in the angle. + :type atom_c: Atom + :return: tuple[Bond, Bond] + :rtype: a tuple containing the A-B and B-C atom bonds in that order + """ bond_ab = Bond.from_atoms(atom_a, atom_b) bond_bc = Bond.from_atoms(atom_b, atom_c) return bond_ab, bond_bc @staticmethod - def from_atoms(atom_a: Atom, atom_b: Atom, atom_c: Atom): + def from_atoms(atom_a: Atom, atom_b: Atom, atom_c: Atom) -> Angle: + """ + Class method to construct Angle from three Atoms. There just be a bond + from atom_a to atom_b, and from atom_b to atom_c. + + :param atom_a: The first atom involved in the angle. + :type atom_a: Atom + :param atom_b: The central atom in the angle. + :type atom_b: Atom + :param atom_c: The third atom involved in the angle. + :type atom_c: Atom + :return: the new Angle + :rtype: Angle + """ bond_a, bond_b = Angle.find_bonds(atom_a, atom_b, atom_c) if bond_a is None or bond_b is None: return None return next((angle for angle in bond_a.angles if angle in bond_b.angles), None) def contains_atom(self, atom: Atom) -> bool: + """ + Check if this Angle contains a given atom. + + :param atom: the Atom you wish to check if it is in this Angle or not + :type atom: Atom + :return: True if the Angle contains the given Atom, or False if not. + :rtype: bool + """ return atom in [self.atom_a, self.atom_b, self.atom_c] - def clone_angle_changing(self, from_atom: Atom, to_atom: Atom): - """ Clone the angle, changing the atom that is being replaced """ + def clone_angle_changing(self, from_atom: Atom, to_atom: Atom) -> Angle: + """ + Clone the angle, changing the atom that is being replaced. Used during + the polymer.extend() algorithm to copy and modify angles where a new + Monomer is joined to the Polymer. + + :param from_atom: the outgoing Atom, to be replaced + :type from_atom: Atom + :param to_atom: the incoming Atom, will replace the position of the + outgoing Atom in this Angle + :type to_atom: Atom + :raises ValueError: if 'from_atom' is not in the Angle + :return: the new, modified Angle + :rtype: Angle + """ if self.atom_a == from_atom: # first atom is being replaced new_angle = Angle(to_atom, self.atom_b, self.atom_c, self.angle_type, self.angle_value, self.force_constant) elif self.atom_b == from_atom: # second atom is being replaced @@ -89,10 +141,18 @@ def clone_angle_changing(self, from_atom: Atom, to_atom: Atom): raise ValueError(f"Atom {from_atom} is not in angle {self}") return new_angle - def references_atom(self, atom: Atom) -> bool: - return atom in [self.atom_a, self.atom_b, self.atom_c] - def other_atom(self, atom: Atom) -> List[Atom]: + """ + Check if the given Atom is in this Angle and return a list of the other + atoms present in this Angle (i.e. discluding 'atom'). + + :param atom: the Atom you wish to check if it is in this Angle or not + :type atom: Atom + :raises ValueError: if 'atom' is not in this Angle + :return: a list of the Atoms in this Angle, not including the Atom + provided 'atom'. None if 'atom' is not in this Angle. + :rtype: List[Atom] + """ result = [self.atom_a, self.atom_b, self.atom_c] if atom not in result: raise ValueError(f"Atom {atom} is not in angle {self}") @@ -100,6 +160,10 @@ def other_atom(self, atom: Atom) -> List[Atom]: return result def remove(self): + """ + Delete self from all related Dihedrals and Bonds. Used to cleanup and + remove attributes during Polymer.extend(). + """ while self.dihedrals: self.dihedrals.pop().remove() if self in self.bond_ab.angles: @@ -113,7 +177,23 @@ def __str__(self): def __repr__(self) -> str: return f"Angle({self.atom_a.atom_id}, {self.atom_b.atom_id}, {self.atom_c.atom_id})" - def to_dict(self): + def to_dict(self) -> dict: + """ + Convert this Angle to a dictionary representation. + + The structure of the dictionary is as below: + + {'atom_a': self.atom_a.atom_id, + 'atom_b': self.atom_b.atom_id, + 'atom_c': self.atom_c.atom_id, + 'angle_type': self.angle_type, + 'angle_value': self.angle_value, + 'force_constant': self.force_constant} + + :return: a dictionary containing the id's of its Atoms and other + attributes of this Angle. + :rtype: dict + """ data = { 'atom_a': self.atom_a.atom_id, 'atom_b': self.atom_b.atom_id, @@ -125,7 +205,30 @@ def to_dict(self): return data @classmethod - def from_dict(cls, data, atoms): + def from_dict(cls, data, atoms) -> Angle: + """ + Create a new Angle from a dictionary (such as that created with + Angle.to_dict()) and list of Atoms. Will retrieve an existing Angle if + it already exists between these Atoms. + + The structure of the dictionary is as below: + {'atom_a': self.atom_a.atom_id, + 'atom_b': self.atom_b.atom_id, + 'atom_c': self.atom_c.atom_id, + 'angle_type': self.angle_type, + 'angle_value': self.angle_value, + 'force_constant': self.force_constant} + + :param data: dictionary containing data to make an Angle, generate + with 'to_dict()'. + :type data: dict + :param atoms: list of Atoms. The list may contain more than 3 atoms, as + long as the id's of the three atoms specified in the data dict + are present. + :type atoms: List[Atom] + :return: a new Angle + :rtype: Angle + """ atom_a = next((atom for atom in atoms if atom.atom_id == data['atom_a']), None) atom_b = next((atom for atom in atoms if atom.atom_id == data['atom_b']), None) atom_c = next((atom for atom in atoms if atom.atom_id == data['atom_c']), None) From c181fe3f20198c85a13dbc87ed40380e9b701884 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Tue, 21 Jan 2025 12:41:04 +1000 Subject: [PATCH 02/15] Add a logo and modify favicon to colour-scheme appropriate colour --- .../_static/logo/placeholder_favicon.svg | 2 +- .../source/_static/logo/polyconstruct_logo.png | Bin 0 -> 143546 bytes docs/source/_static/monomer.png | Bin 0 -> 60202 bytes docs/source/_static/polymer.png | Bin 0 -> 73905 bytes docs/source/conf.py | 2 +- 5 files changed, 2 insertions(+), 2 deletions(-) create mode 100644 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+1000 Subject: [PATCH 03/15] Move polyconstruct documentation over to a custom theme --- docs/requirements.yaml | 2 +- docs/source/conf.py | 7 +++---- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/docs/requirements.yaml b/docs/requirements.yaml index da69945..d589190 100644 --- a/docs/requirements.yaml +++ b/docs/requirements.yaml @@ -6,7 +6,7 @@ dependencies: # Base depends - python - pip - - mdanalysis-sphinx-theme >=1.0.1 + - polyconstruct-sphinx-theme >=1.0.1 # MDAnalysis - MDAnalysis diff --git a/docs/source/conf.py b/docs/source/conf.py index 866c01d..63fb365 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -27,8 +27,7 @@ project = "polyconstruct" copyright = ( "2024, Luna Morrow. " - "Project structure based on the " - "MDAnalysis Cookiecutter version 0.1" + "A Python library for constructing polymer topologies and coordinates" ) author = "Luna Morrow" add_module_names = False @@ -56,7 +55,7 @@ "sphinx.ext.napoleon", "sphinx.ext.intersphinx", "sphinx.ext.extlinks", - "mdanalysis_sphinx_theme", + "polyconstruct_sphinx_theme", ] autosummary_generate = True @@ -111,7 +110,7 @@ # The theme to use for HTML and HTML Help pages. See the documentation for # a list of builtin themes. # -html_theme = "mdanalysis_sphinx_theme" +html_theme = "polyconstruct_sphinx_theme" # 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 From 78bea4d9483ac505e6284f953a1981d5d1efcf98 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Tue, 21 Jan 2025 13:52:33 +1000 Subject: [PATCH 04/15] Rename theme to help readthedocs find it --- docs/requirements.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/requirements.yaml b/docs/requirements.yaml index d589190..fbebe52 100644 --- a/docs/requirements.yaml +++ b/docs/requirements.yaml @@ -6,7 +6,7 @@ dependencies: # Base depends - python - pip - - polyconstruct-sphinx-theme >=1.0.1 + - polyconstruct-sphinx-theme # MDAnalysis - MDAnalysis From 106bf3cabe236a187ab9ba88ae8531b98dae32fb Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Tue, 21 Jan 2025 14:05:03 +1000 Subject: [PATCH 05/15] Added custom theme into package for ReadTheDocs to find --- .gitmodules | 3 +++ docs/requirements.yaml | 2 ++ docs/source/polyconstruct-sphinx-theme | 1 + 3 files changed, 6 insertions(+) create mode 100644 .gitmodules create mode 160000 docs/source/polyconstruct-sphinx-theme diff --git a/.gitmodules b/.gitmodules new file mode 100644 index 0000000..3e27f2c --- /dev/null +++ b/.gitmodules @@ -0,0 +1,3 @@ +[submodule "docs/source/polyconstruct-sphinx-theme"] + path = docs/source/polyconstruct-sphinx-theme + url = https://github.com/lunamorrow/polyconstruct-sphinx-theme diff --git a/docs/requirements.yaml b/docs/requirements.yaml index fbebe52..9673f11 100644 --- a/docs/requirements.yaml +++ b/docs/requirements.yaml @@ -2,6 +2,8 @@ name: polyconstruct-docs channels: - conda-forge - defaults +source: + path: ./source/polyconstruct-sphinx-theme dependencies: # Base depends - python diff --git a/docs/source/polyconstruct-sphinx-theme b/docs/source/polyconstruct-sphinx-theme new file mode 160000 index 0000000..0902b49 --- /dev/null +++ b/docs/source/polyconstruct-sphinx-theme @@ -0,0 +1 @@ +Subproject commit 0902b491d0be7a7780cc55e586b34158d988b9b9 From 0faeb8f3ccc4f60b2fb39b4a04cdbb037aadccad Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Tue, 21 Jan 2025 14:26:12 +1000 Subject: [PATCH 06/15] Move custom theme build path to '.readthedocs.yaml' instead --- .readthedocs.yaml | 12 +++++++++++- docs/requirements.yaml | 2 -- 2 files changed, 11 insertions(+), 3 deletions(-) diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 781f966..8e3bd43 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -15,4 +15,14 @@ conda: python: install: - method: pip - path: . \ No newline at end of file + path: . + +python: + install: + - method: pip + path: . + +python: + install: + - method: pip + path: .docs/source/polyconstruct-sphinx-theme \ No newline at end of file diff --git a/docs/requirements.yaml b/docs/requirements.yaml index 9673f11..fbebe52 100644 --- a/docs/requirements.yaml +++ b/docs/requirements.yaml @@ -2,8 +2,6 @@ name: polyconstruct-docs channels: - conda-forge - defaults -source: - path: ./source/polyconstruct-sphinx-theme dependencies: # Base depends - python From 853962e899bd0ea4a07fdf1d555e3fb7217549b1 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Tue, 21 Jan 2025 14:34:58 +1000 Subject: [PATCH 07/15] Trying something else --- docs/requirements.yaml | 1 - 1 file changed, 1 deletion(-) diff --git a/docs/requirements.yaml b/docs/requirements.yaml index fbebe52..ac602db 100644 --- a/docs/requirements.yaml +++ b/docs/requirements.yaml @@ -6,7 +6,6 @@ dependencies: # Base depends - python - pip - - polyconstruct-sphinx-theme # MDAnalysis - MDAnalysis From 9ffd5c2c7147fb3d0d6c11cd9f0abe9d0e6d72cc Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Tue, 21 Jan 2025 14:43:43 +1000 Subject: [PATCH 08/15] Fix file path for theme --- .readthedocs.yaml | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 8e3bd43..ff4943b 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -20,9 +20,4 @@ python: python: install: - method: pip - path: . - -python: - install: - - method: pip - path: .docs/source/polyconstruct-sphinx-theme \ No newline at end of file + path: docs/source/polyconstruct-sphinx-theme \ No newline at end of file From 6c4974c1d768d4c23ec4f49e1d44cde47839d5d0 Mon Sep 17 00:00:00 2001 From: lunamorrow Date: Tue, 21 Jan 2025 14:54:22 +1000 Subject: [PATCH 09/15] Make theme local instead of linked subdirectory --- .gitmodules | 3 - docs/source/polyconstruct-sphinx-theme | 1 - .../polyconstruct_sphinx_theme/__init__.py | 107 ++++ .../polyconstruct_sphinx_theme/authors.py | 8 + .../polyconstruct_sphinx_theme/footer.html | 14 + .../polyconstruct_sphinx_theme/layout.html | 63 +++ .../navigation.html | 25 + .../sass/admonitions.sass | 160 ++++++ .../sass/bulma/bulma.sass | 10 + .../sass/bulma/sass/.DS_Store | Bin 0 -> 6148 bytes .../sass/bulma/sass/base/.DS_Store | Bin 0 -> 6148 bytes .../sass/bulma/sass/base/_all.sass | 6 + .../sass/bulma/sass/base/animations.sass | 5 + .../sass/bulma/sass/base/generic.sass | 145 +++++ .../sass/bulma/sass/base/helpers.sass | 1 + 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mode 100644 docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/static/logo/mda_favicon.ico create mode 100644 docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/static/logo/mda_logo.png create mode 100644 docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/static/logo/placeholder_favicon.svg create mode 100644 docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/static/logo/placeholder_logo.png create mode 100644 docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/static/logo/polyconstruct_logo.png create mode 100644 docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/theme.conf create mode 100644 docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/versions.html create mode 100644 docs/source/polyconstruct-sphinx-theme/setup.py diff --git a/.gitmodules b/.gitmodules index 3e27f2c..e69de29 100644 --- a/.gitmodules +++ b/.gitmodules @@ -1,3 +0,0 @@ -[submodule "docs/source/polyconstruct-sphinx-theme"] - path = docs/source/polyconstruct-sphinx-theme - url = https://github.com/lunamorrow/polyconstruct-sphinx-theme diff --git a/docs/source/polyconstruct-sphinx-theme b/docs/source/polyconstruct-sphinx-theme deleted file mode 160000 index 0902b49..0000000 --- a/docs/source/polyconstruct-sphinx-theme +++ /dev/null @@ -1 +0,0 @@ -Subproject commit 0902b491d0be7a7780cc55e586b34158d988b9b9 diff --git a/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/__init__.py b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/__init__.py new file mode 100644 index 0000000..c4d3407 --- /dev/null +++ b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/__init__.py @@ -0,0 +1,107 @@ +"""MDAnalysis Sphinx theme.""" + +import logging +import os +import pathlib + +import sass +from sass import SassColor, SassFunction +from sphinx.util import console + +logger = logging.getLogger(__name__) + +try: + from .authors import __authors__ +except ImportError: + logger.info('Could not find authors.py, __authors__ will be empty.') + __authors__ = [] + + +from importlib.metadata import version +__version__ = version("polyconstruct_sphinx_theme") + + +def setup(app): + """Setup connects events to the sitemap builder""" + app.connect("build-finished", compile_css) + + app.site_pages = [] + app.add_html_theme( + "polyconstruct_sphinx_theme", html_theme_path()[0] + ) + return { + "version": __version__, + "parallel_read_safe": True, + "parallel_write_safe": True, + } + + +def hex_to_rgb(hex): + """Convert a hex color to RGB""" + hex = hex.lstrip("#") + return tuple(int(hex[i : i + 2], 16) for i in (0, 2, 4)) + + +def compile_css(app, exception): + """Compile Bulma SASS into CSS""" + if exception is not None: + return + + theme_path = pathlib.Path(html_theme_path()[0]) + src = theme_path / "sass/site.sass" + dest = pathlib.Path(app.outdir) / "_static/site.css" + + if not dest.parent.exists(): + return + + config = app.config["html_theme_options"] + COLORS = { + "mdanalysis-orange": (17, 146, 232), + "mdanalysis-code-orange": (69, 137, 255), + "white": (255, 255, 255), + "dark-gray": (52, 49, 49), + } + theme_defaults = { + "color_accent": "mdanalysis-code-orange", + "sidebar_logo_background": "white", + "mobile_navbar_background": "dark-gray", + } + function_colors = {} + custom_sass_functions = {} + for option, default in theme_defaults.items(): + theme_option = config.get(option, default) + if theme_option in COLORS: + color = COLORS[theme_option] + else: + color = hex_to_rgb(theme_option) + function_colors[option] = color + + if config.get("css_minify", False): + output_style = "compressed" + source_comments = False + else: + output_style = "expanded" + source_comments = True + + custom_sass_functions["mobile_navbar_background"] = lambda: SassColor(*function_colors["mobile_navbar_background"], 1) + custom_sass_functions["sidebar_logo_background"] = lambda: SassColor(*function_colors["sidebar_logo_background"], 1) + custom_sass_functions["color_accent"] = lambda: SassColor(*function_colors["color_accent"], 1) + custom_sass_functions["hyphenate"] = lambda: config.get( + "html_hyphenate_and_justify", False + ) + + css = sass.compile( + filename=str(src), + output_style=output_style, + custom_functions=custom_sass_functions, + ) + + print(f"Writing compiled SASS to {console.colorize('blue', str(dest))}") + + with open(dest, "w") as f: + print(css, file=f) + + +def html_theme_path(): + return [os.path.dirname(os.path.abspath(__file__))] + diff --git a/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/authors.py b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/authors.py new file mode 100644 index 0000000..0297973 --- /dev/null +++ b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/authors.py @@ -0,0 +1,8 @@ +#-*- coding:utf-8 -*- +# This file is generated from the AUTHORS file during the installation process. +# Do not edit it as your changes will be overwritten. +__authors__ = [ + u"Lily Wang", + u"Irfan Alibay", + u"Ian Kenney", +] diff --git a/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/footer.html b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/footer.html new file mode 100644 index 0000000..d59eba3 --- /dev/null +++ b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/footer.html @@ -0,0 +1,14 @@ +{% extends "sphinx_rtd_theme/footer.html" %} +{% set show_sphinx = False %} + + +{% block extrafooter %} +{% if theme_mda_official|tobool %} +

+{% endif %} +{% endblock %} diff --git a/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/layout.html b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/layout.html new file mode 100644 index 0000000..5d31ee7 --- /dev/null +++ b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/layout.html @@ -0,0 +1,63 @@ +{% set _favicon_url = '' %} + +{% if theme_mda_official|tobool %} + {% if favicon_url == '' %} + {% set _favicon_url = '_static/logo/mda_favicon.ico' %} + {% endif %} +{% endif %} + +{% if favicon_url != '' %} + {% set _favicon_url = favicon_url %} +{% endif %} + + + + + + + +{% extends "sphinx_rtd_theme/layout.html" %} +{% set script_files = script_files + ["_static/js/versions.js"] %} +{% set show_sphinx = "False" %} + +{% block sidebartitle %} + +{% set _logo_url = "" %} + +{% if logo_url %} + {% set _logo_url = logo_url %} +{% elif logo %} + {% set _logo_url = pathto("_static/" + logo, 1) %} +{% elif theme_mda_official %} + {% set _logo_url = pathto('_static/logo/mda_logo.png', 1) %} +{% else %} + {% set _logo_url = '' %} +{% endif %} + + +{% set _root_doc = root_doc|default(master_doc) %} + + {% if not theme_logo_only %}{{ project }}{% endif %} + {%- if _logo_url != "" %} + + {%- endif %} + + +{% if theme_display_version %} + {% set nav_version = version %} + {% if READTHEDOCS and current_version %} + {% set nav_version = current_version %} + {% endif %} + {% if nav_version %} +
+ {{ nav_version }} +
+ {% endif %} +{% endif %} + +{% include "searchbox.html" %} +{% endblock %} + +{% block navigation %} +{% include "navigation.html" %} +{% endblock %} \ No newline at end of file diff --git a/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/navigation.html b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/navigation.html new file mode 100644 index 0000000..d2b5db2 --- /dev/null +++ b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/navigation.html @@ -0,0 +1,25 @@ +{#- Translators: This is an ARIA section label for the main navigation menu -#} + diff --git a/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/sass/admonitions.sass b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/sass/admonitions.sass new file mode 100644 index 0000000..b9e3102 --- /dev/null +++ b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/sass/admonitions.sass @@ -0,0 +1,160 @@ + +@mixin material_admonitions($color, $font, $unicode) + border-left-color: $color + background-color: rgba($color, 0.1) + [dir="rtl"] & + border-right-color: $color + .admonition-title, &.deprecated .versionmodified.deprecated + background-color: $color //rgba($color, 0.1) + border-left-color: $color + + // Adjust for right-to-left languages + [dir="rtl"] & + border-right-color: $color + + // Text color + color: $white + + // Admonition icon + &::before + // color: $color + color: $white + font-family: $font + content: $unicode + + strong + color: $white + + +.admonition, div.deprecated, div.alert + margin: $admonition-margin 0 + padding: 0 0.75rem + overflow: hidden + color: $text + page-break-inside: avoid + border-left: none //0.25rem solid $accent + border-radius: 0.125rem + @include z-depth(6) + + // [print]: Omit shadow as it may lead to rendering errors + @media print + box-shadow: none + + // Adjust for right-to-left languages + [dir="rtl"] & + border-right: 0.25rem solid $accent + border-left: none + + // Adjust vertical spacing for nested admonitions + .admonition + margin-top: 1em + margin-bottom: 1em + + // Adjust spacing for contained table wrappers + .md-typeset__scrollwrap + margin: 1em -0.75rem + + // Adjust spacing for contained tables + .md-typeset__table + padding: 0 0.75rem + + // Adjust spacing for single-child tabbed block container + > .tabbed-set:only-child + margin-top: 0 + + // Adjust spacing on last child + html &:not(div.deprecated) > :last-child + margin-bottom: 0.75rem + + &:not(div.deprecated) >p:not(.admonition-title) + max-width: calc(80ex - 2 * #{$admonition-margin}) + + &.note, &.admonition-note + @include material_admonitions($mdanalysis-gray, "FontAwesome", "\f05a") + &.seealso, &.admonition-seealso + @include material_admonitions($mdanalysis-gray, "FontAwesome", "\f06e") + &.admonition-abstract, &.admonition-summary, &.admonition-tldr + @include material_admonitions($cyan, "FontAwesome", "\f543") + &.admonition-info, &.alert-info + @include material_admonitions($mdanalysis-code-orange, "FontAwesome", "\f129") + &.admonition-todo + @include material_admonitions($yellow, "FontAwesome", "\f249") + &.tip, &.hint, &.admonition-tip, &.admonition-hint + @include material_admonitions($turquoise, "FontAwesome", "\f06d") + &.important, &.admonition-important + @include material_admonitions($mdanalysis-orange, "FontAwesome", "\f06a") + &.admonition-success, &.admonition-check, &.admonition-done, &.alert-success + @include material_admonitions($green, "FontAwesome", "\f058") + &.admonition-question, &.admonition-help, &.admonition-faq + @include material_admonitions($cyan, "FontAwesome", "\f059") + &.warning, &.caution, &.attention, &.admonition-warning, &.admonition-caution, &.admonition-attention + @include material_admonitions($mdanalysis-orange, "FontAwesome", "\f071") + &.attention, &.admonition-attention, &.alert-warning + @include material_admonitions($mdanalysis-orange, "FontAwesome", "\f071") + &.error, &.admonition-failure, &.admonition-fail, &.admonition-missing, &.admonition-error + @include material_admonitions($mdanalysis-orange-red, "FontAwesome", "\f057") + &.danger, &.admonition-danger, &.alert-danger + @include material_admonitions($mdanalysis-orange-red, "FontAwesome", "\f071") + &.admonition-bug + @include material_admonitions($purple, "FontAwesome", "\f188") + &.admonition-example + @include material_admonitions($blue, "FontAwesome", "\f0c5") + &.admonition-quote, &.admonition-cite + @include material_admonitions($mdanalysis-gray, "FontAwesome", "\f10e") + &.deprecated, &.admonition-deprecated + @include material_admonitions($mdanalysis-gray, "FontAwesome", "\f017") + &.experimental, &.admonition-experimental, &.admonition-experiment, &.admonition-experiments + @include material_admonitions($mdanalysis-orange, "FontAwesome", "\f492") + +// Differences between deprecated and admonitions +div.deprecated > p + margin-top: 0 + max-width: unset + +.versionmodified.deprecated + display: block + margin: 0 -0.75rem 0.75rem -1rem + +// Admonition title +.admonition-title + margin: 0 -0.75rem 0 -1rem +.admonition-title, .versionmodified.deprecated + position: relative + padding: 0.5rem 0.75rem 0.5rem 2.5rem + font-weight: 700 + background-color: $accent // rgba($accent, 0.1) + border-left: 0.25rem solid $accent + + // Adjust for right-to-left languages + [dir="rtl"] & + margin: 0 -1rem 0 -0.75rem + padding: 0.5rem 2.5rem 0.5rem 0.75rem + border-right: 0.25rem solid $accent + border-left: none + + // Adjust spacing for title-only admonitions + html &:last-child + &.admonition-title + margin-bottom: 0 + &.versionmodified.deprecated + margin-bottom: -1rem + + // Admonition icon + &::before + position: absolute + left: 0.75rem + width: 1.25rem + height: 1.25rem + // color: $accent + font-family: "FontAwesome" + content: "\f12a" + + // Adjust for right-to-left languages + [dir="rtl"] & + right: 0.75rem + left: initial + + // Adjust spacing on last tabbed block container child - if the tabbed + // block container is the sole child, it looks better to omit the margin + + .tabbed-set:last-child + margin-top: 0 diff --git a/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/sass/bulma/bulma.sass b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/sass/bulma/bulma.sass new file mode 100644 index 0000000..9b27009 --- /dev/null +++ b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/sass/bulma/bulma.sass @@ -0,0 +1,10 @@ +@charset "utf-8" +/*! bulma.io v0.9.2 | MIT License | github.com/jgthms/bulma */ +@import "sass/utilities/_all" +@import "sass/base/_all" +@import "sass/elements/_all" +@import "sass/form/_all" +@import "sass/components/_all" +@import "sass/grid/_all" +@import "sass/helpers/_all" +@import "sass/layout/_all" diff --git a/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/sass/bulma/sass/.DS_Store b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/sass/bulma/sass/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..0bcde96852c7d5503e7492a4e019b59f1acebf4b GIT binary patch literal 6148 zcmeHK&2G~`5T0#K>kU5&5{Dvju*88&4hd<}aNFdf+FuV=J-bcrE`ls-lR9 z2jBtV!hxSR-~oVFK;lKXGyBu3by9(liVE71X1?|8%xw14*qa3a(kc7~KotN?RE|ak z%@X1BTo+_Tc`hRoUc;MYi5D>spMNYwYlmh)GjQG*;P0*h9=MP}aQyxCk|@mbdi^_D zSv4-Kt(&w$FVQQMK66HF;^b~#WF0r{S8q6>A9!xM8~XXE7sNYJuph(^()(^6q)&Ko zkFf{?^$yxf{koD(cA^Pj|!EXOj*qVm}k{s<;?Gbn_9`p*QW(p5T$1 zv|rtrP8-eJHEXlkoYk!9)>ge{wc7RBj8gOZt$UB27cXDEe)I1AhmW7XNcIVStb|-u zcnDu{a74zwlg1H?hv?(+6&L`6F(hbX2vBp#qG7`suyG;_yf`>5Zp^w}zsLsw-`@5< ziRh*E#?1e%xMXx}UAdd3^-6m%@pnh4<*TB4Z z_Dks%Gy|G}e~bbCeXvkD+6w0q#is*}xB?&==oW%wewW}mmO@+MTq4e(5SfZ7Q;E7_ z5SfmCOU2m==MrT)5Ow(=YGtBsC`7D|^(_$&#FnV7WV2+mo2fM_e6OGFQf P{v#l0&_*-xR~h&T=&1Ry literal 0 HcmV?d00001 diff --git a/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/sass/bulma/sass/base/.DS_Store b/docs/source/polyconstruct-sphinx-theme/polyconstruct_sphinx_theme/sass/bulma/sass/base/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..5008ddfcf53c02e82d7eee2e57c38e5672ef89f6 GIT binary patch literal 6148 zcmeH~Jr2S!425mzP>H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T0