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Electron mass and Charge=z not (always?) considered. #7

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sneumann opened this issue Apr 25, 2016 · 2 comments
Open

Electron mass and Charge=z not (always?) considered. #7

sneumann opened this issue Apr 25, 2016 · 2 comments

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@sneumann
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The z=-1/0/+1 parameter needs proper testing:

https://github.com/sneumann/Rdisop/blob/devel/inst/unitTests/runit.charges.R-disabled
@jalic
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jalic commented Apr 25, 2016

The problem is:
getMolecule("H", z=0)$exactmass yields the identical result as getMolecule("H", z=1)$exactmass
Both are: 1.00782
A possible workaround would be:
elements=c( initializePSE(),initializeCharges() )
getMolecule("H+", elements=elements)$exactmass
1.00727
or subtracting the electron mass manually. However, function does not work as expected...

@janlisec janlisec mentioned this issue Oct 15, 2024
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@janlisec
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Can be closed. Solved in PR #31.

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@sneumann @jalic @janlisec