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Show reverse rates whenever available in kinetics data page #213

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merged 1 commit into from Feb 19, 2021
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xiaoruiDong
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Previously, only reverse rates of Arrhenius (and its children) or KineticsData class are generated. That causes many entries shown as There are no kinetics for this entry (e.g., results of C <=> [CH3] + [H]). The update allows showing reverse rates for Chebyshev and other types of kinetics supported by generate_reverse_rate_coefficient.

Worth to note, the accuracy/validity of generate_reverse_rate_coefficient is not checked (which is beyond the scope of this change I think).

There is an example to show the differences:
Current RMG website:
https://rmg.mit.edu/database/kinetics/reaction/reactant1=1%20C%20u0%20p0%20c0%20%7B2,S%7D%20%7B3,S%7D%20%7B4,S%7D%20%7B5,S%7D%0A2%20H%20u0%20p0%20c0%20%7B1,S%7D%0A3%20H%20u0%20p0%20c0%20%7B1,S%7D%0A4%20H%20u0%20p0%20c0%20%7B1,S%7D%0A5%20H%20u0%20p0%20c0%20%7B1,S%7D%0A__product1=multiplicity%202%0A1%20C%20u1%20p0%20c0%20%7B2,S%7D%20%7B3,S%7D%20%7B4,S%7D%0A2%20H%20u0%20p0%20c0%20%7B1,S%7D%0A3%20H%20u0%20p0%20c0%20%7B1,S%7D%0A4%20H%20u0%20p0%20c0%20%7B1,S%7D%0A__product2=multiplicity%202%0A1%20H%20u1%20p0%20c0%0A__res=True

To be merged website:
https://rmg.mit.edu:888/database/kinetics/reaction/reactant1=multiplicity%202%0A1%20C%20u1%20p0%20c0%20%7B2,S%7D%20%7B3,S%7D%20%7B4,S%7D%0A2%20H%20u0%20p0%20c0%20%7B1,S%7D%0A3%20H%20u0%20p0%20c0%20%7B1,S%7D%0A4%20H%20u0%20p0%20c0%20%7B1,S%7D%0A__reactant2=multiplicity%202%0A1%20H%20u1%20p0%20c0%0A__product1=1%20C%20u0%20p0%20c0%20%7B2,S%7D%20%7B3,S%7D%20%7B4,S%7D%20%7B5,S%7D%0A2%20H%20u0%20p0%20c0%20%7B1,S%7D%0A3%20H%20u0%20p0%20c0%20%7B1,S%7D%0A4%20H%20u0%20p0%20c0%20%7B1,S%7D%0A5%20H%20u0%20p0%20c0%20%7B1,S%7D%0A__res=True

Previously, only reverse rates of Arrhenius (and its children) or KineticsData class are generated. That causes many entries shown as `There are no kinetics for this entry` (e.g., results of C <=> [CH3] + [H]). The update allows to show reverse rates  for Chebyshev and other type of kinetics supported by `generate_reverse_rate_coefficient`.
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Tested CH4 --> [CH3] + [H]. As intended, kinetics data was returned based on estimates of the reverse reaction, whereas previously this data was missing. Instead of checking specific state values (forward_kinetics and either Arrhenius or KineticsData) before generating reverse rate data, the code now tries to generate reverse rate data no matter what, and only returns None if generate_reverse_rate_coefficient is not supported. This should support existing functionality and automate generation of reverse rate data for all future methods that support generate_reverse_rate_coefficient.

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