WIP: Added instance method to generate MolBar from Structure#236
WIP: Added instance method to generate MolBar from Structure#236crjacinto wants to merge 3 commits into
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haneug
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enhancement
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@crjacinto please repair the title and the description of the PR |
crjacinto
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crjacinto
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Done |
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Nice PR! Please split the function according to the return types and change the docstring to numpy style. Also an enum for the mode would be a good thing for verification I think.
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Please split this into two separate functions, one returning a str, one returning tuple[str, dict[str, Any]. A function that changes its return type based on a keyword argument makes type hints unreliable and is easy to misuse. Maybe make to_molbar return the string and to_molbar_dict or to_molbar_full return the whole data.
Also please document or give the link to the documentation what this whole data even means.
| elements.append(parts[0]) | ||
| coords.append([float(parts[1]), float(parts[2]), float(parts[3])]) | ||
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| if not elements: |
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You could check for if self.atoms before trying to loop over them and then the error message would fit better.
crjacinto
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…y module. Created unit test for Molbar
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At this point, the latest commit of this code is compatible with the features developed for the RMSD-RotConst implementation (#230). The unit tests are failing since some of the features that are being used now come from the RMSD-RotConst code which has not yet been merged here. Once the other code is merged, I'm going to rebase this commit and it would be ready for review |
3 participants
Closes Issues
Closes #227
Description
Release Notes
(Project adheres to Keep a Changelog; Every entry should start in upper-case and end with
(#<pr-id>); Remove sections that don't apply)Changed
structure.py.