refactor: Test species as TOML#2424
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trisyoungs wants to merge 10 commits intodissolve2/tidy-up-species-intra-serialisationfrom
Open
refactor: Test species as TOML#2424trisyoungs wants to merge 10 commits intodissolve2/tidy-up-species-intra-serialisationfrom
trisyoungs wants to merge 10 commits intodissolve2/tidy-up-species-intra-serialisationfrom
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…sing using the non-DL_POLY water (site definitions were incorrect).
…Geometry() function.
trisyoungs
requested review from
RobBuchananCompPhys and
rprospero
and removed request for
rprospero
RobBuchananCompPhys
approved these changes
May 5, 2026
| // Set up the test graph | ||
| TestGraph testGraph; | ||
| testGraph.createConfiguration("Box", {{createWater, 267}}, 0.1); | ||
| testGraph.createConfiguration("Box", {{[]() { return TestGraph::loadTOMLSpecies("species/water-dlpoly.toml"); }, 267}}, |
Contributor
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I think this goes back to a question I asked in a PR some time ago - do we need to revisit the use of a lambda here (which in this case takes up code space with curly braces and empty lambda/arg capture)? If we still need the option to operate further on the created species, then this might be useful, otherwise, perhaps we could look at setting this argument to a simple std::pair<std::unique_ptr<SpeciesNode>, int>, or even just have an extra optional argument const std::optional<std::function<SpeciesNode *>()>> &speciesInitialiser = {} which is there as a back-up in case we want to call it further down the line like
if (speciesInitialiser)
*speciesInitialiser(sp.get());
Comment on lines
+447
to
+451
| if (box_->type() != Box::BoxType::NonPeriodic) | ||
| { | ||
| attachedAtomListsGenerated_ = false; | ||
| return; | ||
| } |
Contributor
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Could this be a more simple bouncer pattern?
Suggested change
| if (box_->type() != Box::BoxType::NonPeriodic) | |
| { | |
| attachedAtomListsGenerated_ = false; | |
| return; | |
| } | |
| attachedAtomListsGenerated_ = box_->type() != Box::BoxType::NonPeriodic; | |
| if (attachedAtomListsGenerated_) | |
| { | |
| ... // everything from line 455 to 561 | |
| } |
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Follows #2422
This PR removes the code-based generation of test species in
speciesData.hand replaces it with loading of TOML species now thatAtomTypeandCommonTermdata is local to theSpeciesclass.