Fixing thermo group corrections for cyclics #212
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…t include gauche correcitons. Use overall ring correction instead of most destabilizing one for enthalpy. (We were using cyclopentane corrections for cyclopentene.) Now it is corrected. Don't include gauche corrections if the molecule is cyclic. (Still need to include them for parts of the molecule that aren't in the rings.. but we'll figure that out later.
rwest
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Apr 18, 2014
Fixing thermo group corrections for cyclics
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Looks Ok so I will merge as is, but would like some unit tests for this (that now pass but would have failed). Is it deterministic how we descend the tree? |
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Should pull this in right away, as it fixes some of our problems such as cyclopentene using the cyclopentane group correction. Now it matches Java's implementation. However, gauche corrections are, like in Java, not completely implemented correctly. We will deal with this later.