Closed JBGreisman closed 2 years ago
Merging #157 (97124c4) into main (79a28fb) will increase coverage by
0.00%
. The diff coverage is100.00%
.
@@ Coverage Diff @@
## main #157 +/- ##
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Coverage 98.45% 98.46%
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Files 43 43
Lines 1688 1695 +7
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+ Hits 1662 1669 +7
Misses 26 26
Flag | Coverage Δ | |
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unittests | 98.46% <100.00%> (+<0.01%) |
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Impacted Files | Coverage Δ | |
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reciprocalspaceship/dataset.py | 98.03% <100.00%> (ø) |
|
reciprocalspaceship/io/mtz.py | 100.00% <100.00%> (ø) |
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I think that's a reasonable request. It certainly makes it more transparent what the default value will ultimately be.
I'm fine with that -- I agree that silently coercing a value of None
to "reciprocalspaceship"
is a bit surprising from an interface perspective. The docstrings certainly specify that the values take str
, so I think it's reasonable to raise a ValueError
for anything else.
This PR addresses #103 by adding an interface for setting the project, crystal, and dataset names in
DataSet.to_gemmi()
andDataSet.write_mtz()
. These names are then set in the MTZ file orgemmi.Mtz
object.This can be useful for record keeping, allowing custom titles in MTZ files that can be read by other programs.
These names default to "reciprocalspaceship" -- if these new arguments are left unset, a user will have the same behavior as before.