Simplify creation of interface phases#1169
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@@ Coverage Diff @@
## main #1169 +/- ##
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+ Coverage 65.35% 65.37% +0.02%
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Files 315 317 +2
Lines 45999 46112 +113
Branches 19531 19603 +72
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+ Hits 30062 30148 +86
- Misses 13445 13461 +16
- Partials 2492 2503 +11
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speth
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Thanks for this PR - this is a great addition, which should greatly simplify the instantiation of Interfaces + associated phases. Most of my comments are minor.
As a minor comment, the dictionary values aren't easy to parse in examples, e.g.
tpb_a = ct.Interface("sofc.yaml", "tpb")
anode_surf, oxide_surf_a, anode_bulk = tpb_a.adjacent.values()
oxide_a, gas_a = oxide_surf_a.adjacent.values()While it can be assumed that users are familiar with what is listed in the input files, this assumes knowledge of a specific order of adjacent phases. I overall believe that a dictionary is the right choice here, but would suggest to access entries by key (this should facilitate understanding in the case of a user just downloading an example file without ever looking into the YAML source).
This class provides access to the thermo and kinetics objects as the correct derived types, i.e. SurfPhase and InterfaceKinetics, so methods defined only for these derived types can be called easily.
The error message from the second reaction containing an error will not be encountered because parsing stops after the first invalid reaction when in debug mode.
ischoegl
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Thank you @speth, this looks good to me. As said, I believe this will greatly simplify the creation of Interfaces (at the least, it makes this much easier to understand for new users).
The only remaining thing will be to update the corresponding YAML tutorial on Cantera/cantera-website.
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Changes proposed in this pull request
adjacent-phasesYAML fieldSolution.adjacent(name)oradjacent(index)methods of the C++SolutionclassSolution.adjacentdictin Python (keyed by phase name)adjacent-phasesfield when serializing interfaces to YAMLadjacent-phasesfield when converting mechansims from CK, CTI, or XML formatsPhase::setRootmethodEdge(filename, phasename)If applicable, fill in the issue number this pull request is fixing
Closes Cantera/enhancements#103
If applicable, provide an example illustrating new features this pull request is introducing
Python:
C++:
Checklist
scons build&scons test) and unit tests address code coverage