Make Func1 API's more consistent by ischoegl · Pull Request #1758 · Cantera/cantera

ischoegl · 2024-08-04T20:19:45Z

Changes proposed in this pull request

This PR ensures that Python and MATLAB API's are consistent as far as possible (follow-up to #1741).

Implement alternative Python constructor that corresponds to MATLAB API
Deprecate Func1.cxx_functor in Python
Use specialized functions for Func1 operators that implement rules for simplifications (rules had already been part of the code base, but were not used as of Cantera 3.0)
Update operators in MATLAB
Implement operators in Python
Fix some typos and exceptions for Func1::isIdentical
Add google tests for operator functions to improve coverage of previously untested code.

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

In MATLAB:

>> out = Func1('sin') / 2  % Func1 operators work as of PR 1741
 
out = 
 
   0.5\sin(x)
 
>> out.type()  % simplification introduced in this PR (used to be 'ratio')

ans =

    'times-constant'

In Python:

In [1]: import cantera as ct

In [2]: a = ct.Func1(lambda x: x**2)

In [3]: b = a * 0  # Func1 operator introduced in this PR

In [4]: b.type
Out[4]: 'constant'

In [5]: b(1.5)
Out[5]: 0.0

In [6]: c = 2 * a

In [7]: c.type
Out[7]: 'times-constant'

In [8]: c(1.5), 2 * 1.5**2
Out[8]: (4.5, 4.5)

In [9]: f5 = ct.Func1("pow", 3.)  # MATLAB-like constructor (used to be 'ct.Func1.cxx_functor')
   ...: f5.type
Out[9]: 'pow'

In [10]: f5(2.0)
Out[10]: 8.0

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 · 2024-08-04T20:40:01Z

Codecov Report

Attention: Patch coverage is 73.64341% with 34 lines in your changes missing coverage. Please review.

Project coverage is 73.20%. Comparing base (3196d5e) to head (7e0ebe1).
Report is 3 commits behind head on main.

Files	Patch %	Lines
src/numerics/Func1.cpp	45.83%	9 Missing and 17 partials ⚠️
src/clib/ctfunc.cpp	60.00%	8 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #1758      +/-   ##
==========================================
+ Coverage   73.12%   73.20%   +0.07%     
==========================================
  Files         381      381              
  Lines       54174    54289     +115     
  Branches     9223     9242      +19     
==========================================
+ Hits        39615    39740     +125     
+ Misses      11598    11577      -21     
- Partials     2961     2972      +11

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ischoegl · 2024-08-06T18:30:55Z

I ended up adding a section to our custom_reaction.py benchmark that uses C++ functors. Here are results:

% python samples/python/kinetics/custom_reactions.py
Average time of 100 simulation runs for 'gri30.yaml' (CH4)
- New framework (YAML): 18.90 μs/step (T_final=2780.21)
- Two Custom reactions (Python): 19.27 μs/step (T_final=2780.21) ...+1.92%
- Two Custom reactions (C++): 18.93 μs/step (T_final=2780.21) ...+0.15%
- Two Extensible reactions: 19.74 μs/step (T_final=2780.21) ...+4.45%

i.e. unsurprisingly the C++ Func1 performs more or less the same as the original mechanism (on some runs, it was actually faster, so it is within the accuracy of this poor man's benchmark).

While I don't believe that C++ functors are all that important to the Python API, I believe that having an interface equivalent to MATLAB is overall beneficial.

Xyz is 'Sum', 'Diff', 'Prod' and 'Ratio'.

ischoegl · 2024-08-07T14:30:54Z

Rebased once more and took care of a couple of paper cuts; PR should be ready for a review.

speth

Thanks, @ischoegl, this generally makes sense to me, and I appreciate the comprehensive unit tests. I had a handful of small suggestions.

include/cantera/numerics/Func1.h

interfaces/cython/cantera/func1.pyx

samples/python/kinetics/custom_reactions.py

interfaces/cython/cantera/func1.pyx

samples/python/kinetics/custom_reactions.py

src/numerics/Func1.cpp

test/general/test_numerics.cpp

Add operators and alternative constructor for C++ Func1 objects.

ischoegl · 2024-08-09T16:20:37Z

@speth ... I updated the Python docstring as follows:

     [...]
     Note that `Func1` objects also allow for direct access to functor objects
     implemented in C++ based on associated type specifiers::

         >>> f5 = Func1("exp", 3.)  # C++ 'Exp1' functor
         >>> f5.cxx_type
         'Cantera::Exp1'
         >>> f5.write()
         '\\exp(3x)'
         >>> f5(2.)
         403.4287934927351
         >>> f6 = Func1("Arrhenius", [9630.0, 2.0, 2012.878])  # C++ 'Arrhenius1' functor
         >>> f6(1500)
         5662665826.195515

     For implemented C++ functor types, see the Cantera C++ :ct:`Func1` documentation.

     `Func1` objects support operator overloading which facilitates the construction of
     compound functions, where some standard simplifications are implemented::

         >>> f7 = 2 * f5 + 3
         >>> f7.write()
         '2\\exp(3x) + 3'
         >>> f7(2.)
         809.8575869854702
         >>> f8 = f5 * f5
         >>> f8.write()
         '\\exp(6x)'
         >>> f8(2.)
         162754.79141900392

which also illustrates Func1.write (added in 3.0) and a Func1.cxx_type that I added in an update to this PR.

speth

Thanks, @ischoegl. This looks good to me.

ischoegl changed the title ~~Tweak MATLAB Func1 operators~~ Tweak Func1 operators Aug 4, 2024

ischoegl force-pushed the tweak-func1 branch 3 times, most recently from 932b9da to 561f756 Compare August 4, 2024 22:13

ischoegl marked this pull request as ready for review August 4, 2024 22:42

ischoegl requested a review from a team August 4, 2024 22:42

ischoegl added Python Matlab clib labels Aug 4, 2024

ischoegl marked this pull request as draft August 5, 2024 01:35

ischoegl removed the request for review from a team August 5, 2024 01:39

ischoegl force-pushed the tweak-func1 branch from ef8d501 to edb13fb Compare August 5, 2024 02:32

ischoegl changed the title ~~Tweak Func1 operators~~ Make Func1 API's more consistent Aug 5, 2024

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ischoegl marked this pull request as ready for review August 5, 2024 03:08

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ischoegl force-pushed the tweak-func1 branch 8 times, most recently from c492eb5 to 23f2771 Compare August 6, 2024 16:21

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ischoegl force-pushed the tweak-func1 branch from 240fa1f to 0a6a7cd Compare August 7, 2024 01:21

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ischoegl mentioned this pull request Aug 7, 2024

Prevent garbage collection / segfaults with CustomRate #1763

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ischoegl added 2 commits August 7, 2024 09:12

[Func1] Improve newXyzFunction API and add coverage

095dc49

Xyz is 'Sum', 'Diff', 'Prod' and 'Ratio'.

[MATLAB] Refine Func1 API

f530e32

ischoegl force-pushed the tweak-func1 branch 2 times, most recently from 727437c to 983e599 Compare August 7, 2024 14:21

speth requested changes Aug 9, 2024

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ischoegl force-pushed the tweak-func1 branch from 983e599 to 479ed48 Compare August 9, 2024 12:34

ischoegl marked this pull request as draft August 9, 2024 13:13

ischoegl added 5 commits August 9, 2024 11:02

[Python] Add MATLAB-like Func1 API

32f154e

Add operators and alternative constructor for C++ Func1 objects.

Fix doxygen glitches

916c943

[Func1] Fix edge cases of isIdentical

d13428a

[samples] Add C++ Func1 custom reaction benchmark

0e99f29

[samples] Fix typo

dc706d6

ischoegl force-pushed the tweak-func1 branch from 479ed48 to 62b9119 Compare August 9, 2024 16:03

[Func1] Adopt review comments

9c6f6ce

ischoegl force-pushed the tweak-func1 branch from 62b9119 to 9c6f6ce Compare August 9, 2024 16:15

ischoegl marked this pull request as ready for review August 9, 2024 16:20

ischoegl requested a review from speth August 9, 2024 16:20

[CI] Fix failure due to windows-specific demangle

7e0ebe1

ischoegl force-pushed the tweak-func1 branch from c11aea5 to 7e0ebe1 Compare August 9, 2024 16:43

speth approved these changes Aug 9, 2024

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speth merged commit 831ffe9 into Cantera:main Aug 9, 2024

ischoegl deleted the tweak-func1 branch August 9, 2024 21:03

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