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Add XYZ file support#11

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maxscheurer wants to merge 1 commit into001TMF:masterfrom
maxscheurer:xyz_support
Open

Add XYZ file support#11
maxscheurer wants to merge 1 commit into001TMF:masterfrom
maxscheurer:xyz_support

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This PR adds support for loading .xyz molecular geometry files (atom count + comment + element/coordinates), commonly used in computational chemistry.

Other changes:

  • XYZ files default to Wireframe mode with Element coloring (since they lack chain/residue/secondary structure info); CLI flags override as usual
  • Replace hardcoded 1.9 Å bond distance cutoff with covalent-radii-based detection using 1.3 × (r₁ + r₂) (Cordero et al. radii — fixes missing bonds for metal-ligand complexes and spurious bonds between non-bonded hydrogens, benefiting both XYZ and PDB/mmCIF rendering
  • Fix initial camera zoom for XYZ files — bounding_radius() previously only considered backbone atoms, producing an over-zoomed view for files with no backbone

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