HouGroup / mdgo

A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
https://mdgo.readthedocs.io/
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Add ordered axis for heat map #13

Closed htz1992213 closed 3 years ago

htz1992213 commented 3 years ago

Summary

Include a summary of major changes in bullet points:

rkingsbury commented 3 years ago

Did some testing just now. I think you need some extra logic in core.get_heatmap, line 1036. Otherwise this part of the code can't handle a list input

        if isinstance(cluster_terminal, str):
            terminal_atom_type = [cluster_terminal]
        for i in cluster_terminal:
            terminal_atom_type = self.select_dict.get(i)
            assert terminal_atom_type is not None, "{} not defined in select_dict".format(i)
htz1992213 commented 3 years ago

@rkingsbury Oh I see, thanks