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Implement c-type cells in crystallography module#2756

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kif merged 6 commits intomainfrom
2755_C-type_cells
Jan 13, 2026
Merged

Implement c-type cells in crystallography module#2756
kif merged 6 commits intomainfrom
2755_C-type_cells

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@kif kif commented Jan 9, 2026

close #2755

@kif kif requested a review from gudlot January 9, 2026 09:35
"""
End-centered B type: k+l even
"""
return ((k + l) % 2 == 0)
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"""
Rhombohedral type: h-k+l multiple of 3
"""
return ((h - k + l) % 3 == 0)
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Should it be more explicit as in -h+k+l=3n? International Tables for Crystallography, p 81. Figure 1.5.1.6. The obverse setting ... -h+k+l=3n. Or do you target the general reflection condition as h - k + l =3n (also in International Tables for Crystallography, p 81. Figure 1.5.1.6. )

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Indeed, it looks like the formula was wrong ...

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@kif: While A and B were indeed mixed up, I don't tink h - k + l =3n is really wrong. There seems to be a difference between obverse and reverse setting, obverse seems to be standard now and since 1952, but the reverse is also used sometimes, and this is then described by h - k + l =3n.

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@kif Maybe A and B were mixed up?

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kif commented Jan 12, 2026

The 3 end-centering types (A, B, C) were missing. Thanks for spotting the exchange between A&B configuration.

Beside this, I moved the extinction rules from the Cell class to the ReflectionCondition for P, I, R & F so that all rules are implemented at the same place. The extinction rules for R-type cells was apparently wrong as well.

@kif kif merged commit 075df3d into main Jan 13, 2026
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@kif kif deleted the 2755_C-type_cells branch February 26, 2026 15:01
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[Crystallography] Missing default selection rule for C-type cells

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