If requested, supply atom index as atom classes #2539
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Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Hi @ghutchis, I don't know all the details but I think this is a mistake. I often deal with molecules where only some atoms have atom classes. With this change they will be written out with a mixture of atom classes and atom indices. Couldn't this behaviour be requested with an option, e.g. add indices as atom classes on writing? |
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Sure, good point. I'll rework it. |
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Signed-off-by: Geoff Hutchison geoff.hutchison@gmail.com