keep prim coords in make_mapped_structure #13
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bpuchala
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Nov 16, 2023
| xtal::SimpleStructure parent_structure; | ||
| parent_structure.lat_column_mat = prim.lattice().lat_column_mat(); | ||
| parent_structure.atom_info.resize(prim.basis().size()); | ||
| xtal::SimpleStructure parent_structure = make_simple_structure(prim); |
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I think we should avoid using make_simple_structure here in favor of just copying the prim basis site coordinates. I'd like this method to be clear that it is only dealing with isotropic atoms, strains, and displacements, and not bringing in any properties other than those brought in from unmapped_structure. It is hard to think through all the effects that make_simple_structure might have, so even if there are checks before and after I think it's easier to skip it.
bpuchala
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Nov 20, 2023
…ixes prisms-center#13) and update tests
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Thanks for raising this issue. I made the changes I described above. |
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When I used make_mapped_structure, it set all of the basis sites to the origin.