Add UniqueID atom label type #1569
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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 <imitrichev@users.noreply.github.com>
add UniqueID variant to atom labels list in setupWidget() Signed-off-by: Ivan Mitrichev <imitrichev@users.noreply.github.com>
…into imitrichev-patch-1 Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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This pull request has been mentioned on Avogadro Discussion. There might be relevant details there: https://discuss.avogadro.cc/t/january-2024-live-updates/5203/1 |
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| @@ -214,7 +207,7 @@ | |||
| QObject::connect(residue, SIGNAL(currentIndexChanged(int)), slot, | |||
| SLOT(residueLabelType(int))); | |||
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| residue->model()->sort(0, Qt::AscendingOrder); | |||
| // residue->model()->sort(0, Qt::AscendingOrder); | |||
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Here are the build results |
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Here are the build results |
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