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Add comprehensive narrative documentation for undocumented API#14

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bjmorgan merged 1 commit into
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comprehensive-narrative-docs
Mar 3, 2026
Merged

Add comprehensive narrative documentation for undocumented API#14
bjmorgan merged 1 commit into
mainfrom
comprehensive-narrative-docs

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@bjmorgan bjmorgan commented Mar 3, 2026

Summary

  • Adds three new guide pages covering functionality that was previously only discoverable via the auto-generated API reference:
    • Geometric analysis (geometry.rst): vertex species composition (vertex_count, vertex_labels, vertex_distances_and_labels), distances/vectors, off-centre displacement, radial distortion, angular analysis, vector projections, topology (faces/edges/convex hull), and identity/utility methods
    • Octahedral analysis (octahedral-analysis.rst): opposite/adjacent vertex pairs, cis/trans and fac/mer isomer identification, trans-axis orthogonality
    • Rotational orientation analysis (orientations.rst): RotationAnalyser, orientation order parameters, and orientation distribution plotting
  • Expands trajectories.rst with Configuration-level utilities (polyhedra_by_label, central_atoms, coordination_atoms), polyhedron trajectory time-series extraction, and lattice_mc export
  • Updates core-concepts.rst and index.rst to integrate the new guides into the navigation

After this change, every public class, method, and property in the library appears in at least one narrative guide page.

Three new guide pages cover functionality that was previously only
discoverable via the auto-generated API reference:

- geometry.rst: vertex species composition, distances/vectors,
  off-centre displacement, radial distortion, angular analysis,
  vector projections, topology, and identity/utility methods
- octahedral-analysis.rst: opposite/adjacent vertex pairs, cis/trans
  and fac/mer isomer identification, trans-axis orthogonality
- orientations.rst: RotationAnalyser, orientation order parameters,
  and orientation distribution plotting

Also expands trajectories.rst with Configuration-level utilities
(polyhedra_by_label, central_atoms, coordination_atoms), polyhedron
trajectory time-series extraction, and lattice_mc export.
@bjmorgan bjmorgan force-pushed the comprehensive-narrative-docs branch from 2820066 to 531adf8 Compare March 3, 2026 21:24
@bjmorgan bjmorgan merged commit 9907af4 into main Mar 3, 2026
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@bjmorgan bjmorgan deleted the comprehensive-narrative-docs branch March 3, 2026 21:33
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