Fix issues 381, 382, and add a Mass type #385
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mb2055
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Jan 29, 2025
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| >>> length = BSS.Types.Length(12, "G") | ||
| >>> print(length.kilograms()) | ||
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| The same as above, except passing a string representation of the | ||
| length to the constructor. | ||
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| >>> import BioSimSpace as BSS | ||
| >>> length = BSS.Types.Length("12 G") | ||
| >>> print(length.kilograms()) |
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Looks like the docstring here is wrong. Presumably it should be something like
mass = BSS.Types.Mass(12,"G")
print(mass.kilogram())
...
mass = BSS.Types.Length("12 G")
print(mass.kilogram())There was a problem hiding this comment.
Also, looks like the function .kilogram() not .kilograms()
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Thanks, will fix this now. I think I copied the previous class template over, but clearly forgot to modify all of the docstring.
python/BioSimSpace/Types/_mass.py
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| >>> import BioSimSpace as BSS | ||
| >>> length = BSS.Types.Length(12, "G") | ||
| >>> print(length.kilograms()) | ||
|
|
||
| The same as above, except passing a string representation of the | ||
| length to the constructor. | ||
|
|
||
| >>> import BioSimSpace as BSS | ||
| >>> length = BSS.Types.Length("12 G") | ||
| >>> print(length.kilograms()) |
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Same as above, docstring needs to be changed
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This PR closes #381 by adding a
._to_default_unit()method to the internalGeneralUnitclass. This simply returnsself, since they are by definition in internal default units.The PR also closes #382 by clarifying the use of the
explicit_dummieskwarg in theProcess.Amberconstructor docstring.The PR also adds support for a new
Masstype, aMassrequirement for nodes, andMassunit convenience classes.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]