Issue #521 mol2writefix #616
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Uses TopologyGroups better
MOL2Reader now reads `molecule` and `substructure` into `ts.data` under the keys `molecule` and `substructure` Fixed MOL2Reader not reading molecule and substructure on init. Fixed MOL2Writer loading the frame anew before writing (and overwriting any changes made to the frame by the user) MOL2Writer no longer writes an entire trajectory using the `write` method and instead only writes a single frame (to conform with all other Writers) To write an entire trajectory, use a loop
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Looks good to me. The first QC issue is actually a real one which should be fixed. |
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ok done |
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@jbarnoud is it possible to tell QC to ignore docstring issues for tests? |
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I do not know. Perhaps @mnmelo knows, he is our QC expert. |
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@kain88-de I've turned them off |
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MOL2Writer still needs an AtomGroup or Universe to write (rather than just a Timestep) but I can't see an easy fix for this right now. This at least fixes the issue at hand