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Molecularize CIF handling a bit better #1690

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trisyoungs opened this issue Nov 7, 2023 · 0 comments · Fixed by #1792
Closed

Molecularize CIF handling a bit better #1690

trisyoungs opened this issue Nov 7, 2023 · 0 comments · Fixed by #1792
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Scope: Design Related to fundamental code design, algorithm use etc. Type: Enhancement Enhancement for existing feature
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@trisyoungs
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Describe the feature / issue
Data management within the CIFHandler could be tidied significantly if we introduce a sort of StaticMolecule class - one which inherits Molecule but which maintains and references its own Atom vector. That way we can harmonise storage of data, make use of functions within the Molecule class (principally unFold()) and reduce code.
@trisyoungs trisyoungs added the Type: Enhancement Enhancement for existing feature label Nov 7, 2023
@trisyoungs trisyoungs added the Scope: Design Related to fundamental code design, algorithm use etc. label Nov 14, 2023
@github-actions github-actions bot added this to Design in Overview Nov 14, 2023
@trisyoungs trisyoungs mentioned this issue Feb 6, 2024
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Overview automation moved this from Design to Complete Feb 19, 2024
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Scope: Design Related to fundamental code design, algorithm use etc. Type: Enhancement Enhancement for existing feature
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1690 Molecularize CIF disorderedmaterials/dissolve
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@trisyoungs