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Better support for twins #20

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4 tasks
dkratzert opened this issue Jan 22, 2022 · 1 comment
Open
4 tasks

Better support for twins #20

dkratzert opened this issue Jan 22, 2022 · 1 comment

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@dkratzert
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dkratzert commented Jan 22, 2022 •
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  • Description of twinning
  • Test more types of twins
  • Add twin matrix to the structure report.
  • What else?
@dkratzert
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dkratzert commented May 23, 2023 •
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https://www.iucr.org/__data/iucr/cifdic_html/1/cif_twinning.dic/Ctwin.html

I should add a twin editor similar to the author editor. Not sure if I handle all cases or the most common.

FinalCif should at least collect the twin matrix information from SAINT and add a loop:
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33

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