Merge branch 'main' into remove-versioneer

Author: hejamu

CHANGELOG.rst

@@ -14,6 +14,7 @@ Unreleased
 Henrik Stooß
 
 - Removed versioneer and switched to setuptools_scm for version management (#16)
+- Migrate the doc dict over from MAICoS (#15)
 
 v0.1 (2025/11/11)
 -----------------

src/scatterkit/diporderstructurefactor.py

@@ -12,10 +12,11 @@
 import MDAnalysis as mda
 import numpy as np
 from maicos.core import AnalysisBase
-from maicos.lib.util import get_center, render_docs, unit_vectors_planar
+from maicos.lib.util import get_center, unit_vectors_planar
 from maicos.lib.weights import diporder_weights
 
 from .lib.math import compute_structure_factor
+from .lib.util import render_docs
 
 
 @render_docs

src/scatterkit/lib/util.py

@@ -97,6 +97,32 @@
     Ending q (1/Å)
 dq : float
     bin_width (1/Å)""",
+    PDF_PARAMETERS="""g1 : MDAnalysis.core.groups.AtomGroup
+    First AtomGroup.
+g2 : MDAnalysis.core.groups.AtomGroup
+    Second AtomGroup.""",
+    BIN_WIDTH_PARAMETER="""bin_width : float
+    Width of the bins (in Å).""",
+    RADIAL_CLASS_PARAMETERS="""rmin : float
+    Minimal radial coordinate relative to the center of mass of the refgroup for
+    evaluation (in Å).
+rmax : float
+    Maximal radial coordinate relative to the center of mass of the refgroup for
+    evaluation (in Å).
+
+    If ``rmax=None``, the box extension is taken.""",
+    BIN_METHOD_PARAMETER="""bin_method : {``"com"``, ``"cog"``, ``"coc"``}
+    Method for the position binning.
+
+    The possible options are center of mass (``"com"``), center of geometry (``"cog"``),
+    and center of charge (``"coc"``).""",
+    GROUPING_PARAMETER="""grouping : {``"atoms"``, ``"residues"``, ``"segments"``, ``"molecules"``, ``"fragments"``}
+    Atom grouping for the calculations.
+
+    The possible grouping options are the atom positions (in the case where
+    ``grouping="atoms"``) or the center of mass of the specified grouping unit (in the
+    case where ``grouping="residues"``, ``"segments"``, ``"molecules"`` or
+    ``"fragments"``).""",  # noqa: E501
 )
 """Dictionary containing the keys and the actual docstring used by :func:`scatterkit.lib.util.render_docs`.
 

src/scatterkit/rdfdiporder.py

@@ -12,9 +12,10 @@
 import MDAnalysis as mda
 import numpy as np
 from maicos.core import AnalysisBase
-from maicos.lib.util import get_center, render_docs
+from maicos.lib.util import get_center
 from MDAnalysis.lib import distances
 
+from .lib.util import render_docs
 from .lib.weights import diporder_pair_weights