Make `Sim1D`/`Domain1D` and `SolutionArray` usage more consistent #1995

ischoegl · 2025-10-04T22:00:59Z

Changes proposed in this pull request

Make usage of Sim1D/Domain1D in Python more consistent with SolutionArray.
Address syntax error when accessing the radial pressure gradient lambda from Python. The component is internally renamed to Lambda, but it can still be accessed as before through an 'alias' mapping.
Introduce getValues/setValues for Domain1D; new methods are also made available to CLib.
Introduce more pythonic property names, e.g.: L->radial_pressure_gradient, E->electric_field, Uo->oxidizer_velocity and move them to Domain1D.
Provide access of properties/states where they are defined, and start rolling back convenience access via Sim1D.
Streamlined access for Sim1D content via SolutionArray

Note: While properties are made available for Domain1D, convenience getters for Sim1D that are not renamed remain unchanged. Future changes to SolutionArray and Domain1D should provide access to various calculated results via CLib; these changes go well beyond the scope of this PR.

If applicable, fill in the issue number this pull request is fixing

Closes #1865

If applicable, provide an example illustrating new features this pull request is introducing

Fixes SolutionArray:

>>> import cantera as ct
>>> gas = ct.Solution("h2o2.yaml")
>>> arr = ct.SolutionArray(gas)
>>> arr.restore("test/data/flame_lambda.h5", "solution/flame")
>>> print(arr.extra)
['grid', 'velocity', 'spread_rate', 'Lambda']
>>> arr.radial_pressure_gradient
array([-90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678])
>>> getattr(arr, "lambda")
array([-90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678])
>>> arr.Lambda
array([-90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678])

Makes Domain1D more consistent with SolutionArray:

>>> import cantera as ct
>>> gas = ct.Solution("h2o2.yaml")
>>> fl = ct.CounterflowDiffusionFlame(gas)
>>> fl.restore("test/data/flame_lambda.yaml", "solution/flame")
>>> fl.flame.radial_pressure_gradient
array([-90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678, -90257.82873678, -90257.82873678, -90257.82873678,
       -90257.82873678])
>>> fl.flame.H2  # access species as attributes (similar to SolutionArray)
array([9.99999978e-01, 9.99997462e-01, 9.99716817e-01, 9.91765815e-01,
       8.54984875e-01, 5.96459227e-01, 3.17798181e-01, 7.52412972e-02,
       3.04125904e-02, 1.06545147e-02, 3.05519330e-03, 4.85621121e-04,
       1.30666385e-04, 3.26773349e-05, 2.21745526e-05, 1.73235417e-05,
       1.62255848e-05, 1.51638920e-05, 1.31289484e-05, 1.11919925e-05,
       9.39325661e-06, 6.38458417e-06, 4.22996912e-06, 1.88624211e-06,
       4.34155891e-07, 3.24375927e-08, 2.47941064e-09, 7.45717397e-11,
       7.17868321e-13])

Checklist

The pull request includes a clear description of this code change
Commit messages have short titles and reference relevant issues
Build passes (scons build & scons test) and unit tests address code coverage
Style & formatting of contributed code follows contributing guidelines
The pull request is ready for review

codecov · 2025-10-04T23:06:00Z

Codecov Report

❌ Patch coverage is 65.68627% with 105 lines in your changes missing coverage. Please review.
✅ Project coverage is 75.33%. Comparing base (d7f7a0a) to head (fb34cb7).

Files with missing lines	Patch %	Lines
src/oneD/Flow1D.cpp	60.95%	22 Missing and 19 partials ⚠️
src/oneD/Boundary1D.cpp	60.00%	12 Missing and 4 partials ⚠️
include/cantera/oneD/Domain1D.h	0.00%	12 Missing ⚠️
src/base/SolutionArray.cpp	67.56%	1 Missing and 11 partials ⚠️
src/oneD/Domain1D.cpp	0.00%	8 Missing ⚠️
interfaces/cython/cantera/_onedim.pyx	85.36%	6 Missing ⚠️
interfaces/cython/cantera/onedim.py	86.36%	6 Missing ⚠️
interfaces/cython/cantera/composite.py	50.00%	1 Missing and 1 partial ⚠️
src/oneD/Sim1D.cpp	75.00%	2 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #1995      +/-   ##
==========================================
- Coverage   75.43%   75.33%   -0.11%     
==========================================
  Files         454      454              
  Lines       56348    56496     +148     
  Branches     9299     9330      +31     
==========================================
+ Hits        42508    42560      +52     
- Misses      10698    10771      +73     
- Partials     3142     3165      +23

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Accessing properties of a Domain1D via Sim1D conflates domain-specific properties with properties of the Sim1D object. E.g., a grid is specified for a Domain1D, and not for Sim1D. The access policy should follow.

ischoegl · 2025-10-06T17:04:28Z

@speth ... This should be ready for a review. What started with a simple bug fix ended up being a broader maintenance job. The work has the side effect of streamlining access for CLib, which should benefit future updates of the MATLAB oneD portion.

ischoegl · 2025-10-06T17:10:53Z

src/base/SolutionArray.cpp

+    {"pressure", "P"},
+    {"density", "D"},
+    // reserved names used for 1-D objects
+    {"spread-rate", "spread_rate"},


As an aside: spread_rate uses snake_case, while other components don't. Since we're already renaming components, this could also be updated here.

ischoegl added 3 commits October 4, 2025 18:22

[oneD] Rename 'lambda' to 'Lambda'

1ff297e

[oneD] Edge case for importing 'lambda'

5bf06ca

[SolutionArray] Enable data path for HDF5 files

8582bc3

ischoegl force-pushed the rename-lambda branch from fd23b9e to fac152f Compare October 4, 2025 23:22

ischoegl added Python 1D Flames labels Oct 5, 2025

ischoegl added 4 commits October 5, 2025 07:15

[SolutionArray] Implement component alias names

513ca17

[SolutionArray] Implement legacy import

c698e66

[oneD] Implement component alias names

d72a51d

[oneD] Implement set/getValues

401ed89

ischoegl force-pushed the rename-lambda branch 4 times, most recently from 7a9f6bd to b84a8fa Compare October 5, 2025 16:32

ischoegl changed the title ~~Rename lambda~~ Make Sim1D and SolutionArray usage more consistent Oct 5, 2025

ischoegl force-pushed the rename-lambda branch from b84a8fa to 427c6d6 Compare October 5, 2025 16:51

ischoegl changed the title ~~Make Sim1D and SolutionArray usage more consistent~~ Make Sim1D/Domain1D and SolutionArray usage more consistent Oct 5, 2025

ischoegl force-pushed the rename-lambda branch 2 times, most recently from 3d0f6a7 to d82202a Compare October 5, 2025 23:14

ischoegl added 9 commits October 5, 2025 20:38

[unittest] Test deprecated 'lambda' and other updates

7898efe

[onedim] Address remaining papercuts

03e5f80

[oneD] Tie set/getValues to Domain1D

9da481b

[oneD] Update APIs for set/getValues

d95d44e

[unittest] Update oneD unit tests

1081060

[samples] Simplify profile setting

47a233e

[Python] Add PendingDeprecationWarning

fb2d7fe

Accessing properties of a Domain1D via Sim1D conflates domain-specific properties with properties of the Sim1D object. E.g., a grid is specified for a Domain1D, and not for Sim1D. The access policy should follow.

[Python] Use grid setters/getters

6d7f4ed

[oneD] Make setProfile accessible from Domain1D

cceb536

ischoegl force-pushed the rename-lambda branch from d82202a to 56dd64f Compare October 6, 2025 01:42

[unittest/samples] Replace deprecated methods

1f547a2

ischoegl force-pushed the rename-lambda branch from 56dd64f to 1f547a2 Compare October 6, 2025 01:55

ischoegl marked this pull request as ready for review October 6, 2025 02:16

ischoegl requested review from speth and a team and removed request for speth October 6, 2025 02:17

ischoegl marked this pull request as draft October 6, 2025 13:12

ischoegl removed the request for review from a team October 6, 2025 13:12

ischoegl added 2 commits October 6, 2025 10:08

[oneD] Streamline access to work vector

2116746

[oneD] Simplify to/fromArray

fb34cb7

ischoegl force-pushed the rename-lambda branch from 7836bbf to fb34cb7 Compare October 6, 2025 16:14

ischoegl marked this pull request as ready for review October 6, 2025 17:00

ischoegl requested a review from a team October 6, 2025 17:00

ischoegl commented Oct 6, 2025

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Make `Sim1D`/`Domain1D` and `SolutionArray` usage more consistent #1995

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Make `Sim1D`/`Domain1D` and `SolutionArray` usage more consistent #1995

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