add UniqueID label type #1548
add UniqueID label type #1548
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If UniqueID label type is chosen, atoms are numbered from zero, in contrast to index, where atoms are human-numbered from unity. UniqueID mode is needed e.g. for chemists working with Orca quantum chemistry software. It is common to specify atoms in Orca input file (e.g., for a forming bond in a TS search), and Orca counts from zero. Signed-off-by: Ivan Mitrichev <[email protected]>
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Thanks - I don't have time to test this today, but it looks like it's missing code to add to the menu itself (e.g., the |
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Here are the build results |
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This pull request has been mentioned on Avogadro Discussion. There might be relevant details there: |
add UniqueID variant to atom labels list in setupWidget() Signed-off-by: Ivan Mitrichev <[email protected]>
Dear Geoff, I didn't understand, why we need two versions of each label (like "Index" and "In."), but I did the same and created "Unique ID" and "Un.ID" text. Shall this text be checked somewhere else after serialization/deserialization (e.g. in Language translations)? |
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The |
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Here are the build results |
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I haven't merged this because it's not doing quite what you want. I'll see if I can fix it up today. |
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I'm closing this in favor of #1569 which cleans up the UI code a bit and keeps the attribution of your commits. |
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Thank you!
чт, 4 янв. 2024 г., 00:10 Geoff Hutchison ***@***.***>:
… Closed #1548 <#1548>.
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If UniqueID label type is chosen, atoms are numbered from zero, in contrast to index, where atoms are human-numbered from unity.
UniqueID mode is needed e.g. for chemists working with Orca quantum chemistry software. It is common to specify atoms in Orca input file (e.g., for a forming bond in a TS search), and Orca counts from zero.
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