Add more notes about unit conversions to the hoomd functions #1062
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mbuild/formats/hoomd_forcefield.py
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| To convert the distance units from Angstrom to nm: | ||
| use ref_distance = 10 (angstroms/nm) | ||
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| You can also use the auto_scale parameter to convert distance, energy |
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You might want to give an example of this as well. I'd move line 98 up above the Examples section, then make a full new:
Examples
-----------Section with all of these individual examples. See something like this as a format.
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I consolidated the examples section here. I see what you're saying about the examples in that other file. Do you think I should write out a full example from imports to creating an mb.Compound, etc.. or just leave these examples specific to picking a value for the reference parameters.
Codecov ReportBase: 90.49% // Head: 78.21% // Decreases project coverage by
Additional details and impacted files@@ Coverage Diff @@
## main #1062 +/- ##
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- Coverage 90.49% 78.21% -12.29%
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Files 61 57 -4
Lines 6157 5513 -644
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- Hits 5572 4312 -1260
- Misses 585 1201 +616
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Add more notes about unit conversions to the hoomd functions (mosdef-hub#1062)
PR Summary:
This PR addresses #1057. It provides further explanation about the behind-the-scenes conversion of units, and an example of how to use the reference value parameters to convert to another unit system (mosdef units in this case).
Let me know if anything looks incorrect, or isn't clear.
PR Checklist