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Allow "*" atoms to be created. #269

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merged 2 commits into from Feb 19, 2017
Merged

Allow "*" atoms to be created. #269

merged 2 commits into from Feb 19, 2017

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johnmay
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@johnmay johnmay commented Feb 16, 2017

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Not sure if this is a good idea... it's definitely an API change...

@@ -536,6 +536,10 @@ private static boolean parseAtomSymbol(IAtom atom, String str) {
atom.setAtomicNumber(0);
atom.setSymbol("R");
return true;
} else if ("*".equals(str)) {
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This is what we have the PseudoAtom for... this changes the API...

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This isn't an API change (API change = signature change this would be functionality change)... it actually used to be possible: c30256c.
However I realised this isn't the correct fix - I'll send that though now.

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johnmay commented Feb 19, 2017

Related #246

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johnmay commented Feb 19, 2017

Second commit was what actually needed fixing... however I still think the first one is correct.

@egonw egonw merged commit f1e1e2c into master Feb 19, 2017
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egonw commented Feb 19, 2017

Well, it makes PseudoAtom less important... so, yes, a functional change. As long as it is a conscious choice, I had my chance to express my mild concern. Downstream code/algorithms will now have to take into account that an IAtom implementation that is not an IPseudoAtom can still not have a valid atom number...

I won't block :)

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johnmay commented Feb 19, 2017

FYI... "Downstream code/algorithms will now have to take into account that an IAtom implementation that is not an IPseudoAtom" see the tests on #246. I think that assumption was already made.

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egonw commented Feb 19, 2017

(sorry... I'm getting old and way too busy...)

@johnmay johnmay deleted the patch/newatom branch June 17, 2017 10:17
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2 participants