[newchem-cpp] Transcribe calc_gr_balance_g by ChristopherBignamini · Pull Request #519 · grackle-project/grackle

ChristopherBignamini · 2026-03-24T15:56:34Z

This PR depends on #516. Cleanup needed after analysis of numerical discrepancies.

ChristopherBignamini · 2026-03-24T17:12:28Z

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ChristopherBignamini · 2026-03-26T00:20:06Z

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ChristopherBignamini · 2026-04-21T10:26:08Z

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brittonsmith · 2026-04-28T15:27:38Z

@ChristopherBignamini, do you think you could fix these merger conflicts?

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ChristopherBignamini · 2026-04-29T05:43:56Z

@brittonsmith @mabruzzo should I remove the _g suffix in calc_gr_balance_g?

…transcribe_calc_gr_balance_g

brittonsmith · 2026-05-08T14:15:46Z

@ChristopherBignamini @mabruzzo, I've looked at the test failures here and they are acceptable differences in my opinion. It is only the free-fall models with dust that show differences and they are all of the order that we have accepted previously. I'm not sure this has been reviewed yet, but from a testing standpoint this can be merged.

mabruzzo

The comment I put in #507 applies here

mabruzzo · 2026-05-11T15:09:26Z

+    // FORTRAN_NAME(calc_grain_size_increment_species_1d)(
+    //     &my_chemistry->grain_growth, itmask,
+    //     &inject_pathway_props->n_pathways, &my_fields->grid_dimension[0],
+    //     &my_fields->grid_dimension[1], &my_fields->grid_dimension[2],
+    //     &idx_range.i_start, &idx_range.i_end, &idx_range.jp1, &idx_range.kp1,
+    //     &dom, my_fields->density, &n_selected_inj_paths, grsp_density,
+    //     repacked_inj_path_metal_densities.data(), repacked_yields.data(),
+    //     repacked_size_moments.data(), &bulk_density,
+    //     internal_dust_prop_buf.grain_sigma_per_gas_mass.data[grsp_i],
+    //     internal_dust_prop_buf.grain_dyntab_kappa.data[grsp_i], gr_N,
+    //     &gr_Size,
+    //     &inject_pathway_props->log10Tdust_interp_props.parameter_spacing[0],
+    //     inject_pathway_props->log10Tdust_interp_props.parameters[0],
+    //     repacked_opac_table.data());


We can remove this now

Suggested change

// FORTRAN_NAME(calc_grain_size_increment_species_1d)(

// &my_chemistry->grain_growth, itmask,

// &inject_pathway_props->n_pathways, &my_fields->grid_dimension[0],

// &my_fields->grid_dimension[1], &my_fields->grid_dimension[2],

// &idx_range.i_start, &idx_range.i_end, &idx_range.jp1, &idx_range.kp1,

// &dom, my_fields->density, &n_selected_inj_paths, grsp_density,

// repacked_inj_path_metal_densities.data(), repacked_yields.data(),

// repacked_size_moments.data(), &bulk_density,

// internal_dust_prop_buf.grain_sigma_per_gas_mass.data[grsp_i],

// internal_dust_prop_buf.grain_dyntab_kappa.data[grsp_i], gr_N,

// &gr_Size,

// &inject_pathway_props->log10Tdust_interp_props.parameter_spacing[0],

// inject_pathway_props->log10Tdust_interp_props.parameters[0],

// repacked_opac_table.data());

mabruzzo · 2026-05-11T15:13:33Z

+/// @param[in] SN_kp0sp_data Tables of values for opacity calculations
+///
+/// @par History
+/// modified: February, 2026 by Christopher Bignamini & Matthew Abruzzo; C++


Suggested change

/// modified: February, 2026 by Christopher Bignamini & Matthew Abruzzo; C++

/// modified: February, 2026 by Christopher Bignamini; port to C++

@mabruzzo I’m just doing the dirty work here — without the transcription tool you developed, this would have been infinitely harder. 😄
Partially done in #507

mabruzzo · 2026-05-11T15:19:55Z

+/// @todo
+/// The subroutine's name should be more descriptive
+///
+/// @param[in] igrgr Flag to solve grain growth reactions ()


Suggested change

/// @param[in] igrgr Flag to solve grain growth reactions ()

/// @param[in] igrgr Flag to solve grain growth reactions

Done in #507

mabruzzo · 2026-05-11T15:22:40Z

+/// port
+void calc_grain_size_increment_species_1d(
+    int igrgr, const gr_mask_type* itmask, int SN0_N, int in, int jn, int kn,
+    IndexRange idx_range, gr_float* density_data, int nSN,


Can we convert gr_float* density_data to const gr_float* density_data?

Done in #507

mabruzzo · 2026-05-11T16:28:20Z

+/// @param[in] itmask Specifies the general iteration-mask of the @p idx_range
+///     for this calculation.
+/// @param[in] SN0_N Number of modelled injection pathways
+/// @param[in] in, jn, kn Dimensions of the computational grid


(I think) it would be great if we could replace in, jn, and kn with a single 3-element array arg called grid_dimensions.

But, I'm totally happy for other feedback

Done in #507

mabruzzo · 2026-05-11T16:29:39Z

+/// @param[in] in, jn, kn Dimensions of the computational grid
+/// @param[in] idx_range Specifies the current index-range
+/// @param[in] density_data Pointer to the density field data
+/// @param[in] nSN Number of selected injection pathways


It would be great if we could replace nSN with n_selected_inj_paths

Done in #507

mabruzzo · 2026-05-11T16:32:50Z

+/// @param[in] SN_metal_data Pointer to the field data for the metal densities
+/// for the current injection pathway


It would be great if we could rename SN_metal_data to selected_inj_path_metal_densities.

Done in #507

mabruzzo · 2026-05-11T18:09:03Z

+/// @param[in] SN_metal_data Pointer to the field data for the metal densities
+/// for the current injection pathway


Suggested change

/// @param[in] SN_metal_data Pointer to the field data for the metal densities

/// for the current injection pathway

/// @param[in] SN_metal_data Pointer to repacked selected injection pathway

/// metal densities for the current @p idx_range. This is a 2d array where

/// the contiguous axis holds @p in elements and the other axis has space

/// for @p SN0_N entries (in practice only the first @p nSN indices along

/// this axis are used).

(Obviously this needs to be updated if you choose to update SN_metal_density, SN0_N or nSN.

Done in #507

…transcribe_calc_gr_balance_g

…s_1d' into newchem-cpp_transcribe_calc_gr_balance_g

ChristopherBignamini · 2026-05-28T14:55:53Z

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mabruzzo · 2026-06-11T04:43:32Z

At a glance this looks good to me. Would you mind merging newchem-cpp into this branch just to make the diff easier to understand?

ChristopherBignamini · 2026-06-11T09:23:42Z

Hi @mabruzzo I could be wrong but my git says that this branch is already up-to-date with newchem-cpp (of the original repo)

Update gold standard for PR #519.

ChristopherBignamini added 5 commits March 24, 2026 13:59

C++ version of calc_gr_balance_g created

75eea78

calc_gr_balance_g object and source files added

a88b546

TODO added

73025a9

Tmp code to be removed

fd6669d

Code updated to call C++ version of calc_gr_balance_g

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ChristopherBignamini changed the title ~~Newchem cpp transcribe calc gr balance g~~ [newchem-cpp] Transcribe calc_gr_balance_g Mar 24, 2026

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Merge branch 'newchem-cpp_transcribe_calc_tdust_1d_g' into newchem-cp…

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brittonsmith mentioned this pull request May 7, 2026

[newchem-cpp] transcribe calc_grain_size_increment_species_1d #507

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Merge remote-tracking branch 'upstream/newchem-cpp' into newchem-cpp_…

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…transcribe_calc_gr_balance_g

mabruzzo reviewed May 14, 2026

View reviewed changes

ChristopherBignamini added 8 commits May 21, 2026 11:49

Merge remote-tracking branch 'upstream/newchem-cpp' into newchem-cpp_…

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…transcribe_calc_gr_balance_g

Merge branch 'newchem-cpp_transcribe_calc_grain_size_increment_specie…

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…s_1d' into newchem-cpp_transcribe_calc_gr_balance_g

calc_grain_size_increment_species_1d fortran implementation removed

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Fortran implementation removed

4e0e512

Include fix

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Fortran declaration removed

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Wrapper removed

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Old source file removed

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ChristopherBignamini added 2 commits May 28, 2026 16:51

Namespace update

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Commented calls to old fortran version of calc_gr_balance_g removed

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mabruzzo changed the base branch from newchem-cpp to main June 11, 2026 04:40

mabruzzo changed the base branch from main to newchem-cpp June 11, 2026 04:40

brittonsmith changed the base branch from newchem-cpp to main June 11, 2026 18:28

brittonsmith changed the base branch from main to newchem-cpp June 11, 2026 18:28

brittonsmith merged commit 09b0763 into grackle-project:newchem-cpp Jun 11, 2026
3 of 6 checks passed

brittonsmith added a commit that referenced this pull request Jun 11, 2026

Update gold standard for PR #519.

ba5b56b

brittonsmith added a commit that referenced this pull request Jun 11, 2026

Merge pull request #557 from brittonsmith/nccv12

d8429ba

Update gold standard for PR #519.

	/// modified: February, 2026 by Christopher Bignamini & Matthew Abruzzo; C++
	/// modified: February, 2026 by Christopher Bignamini; port to C++

	/// @param[in] igrgr Flag to solve grain growth reactions ()
	/// @param[in] igrgr Flag to solve grain growth reactions

		/// @param[in] SN_metal_data Pointer to the field data for the metal densities
		/// for the current injection pathway

-/// @param[in] SN_metal_data Pointer to the field data for the metal densities
-/// for the current injection pathway
+/// @param[in] SN_metal_data Pointer to repacked selected injection pathway
+///     metal densities for the current @p idx_range. This is a 2d array where
+///     the contiguous axis holds @p in elements and the other axis has space
+///     for @p SN0_N entries (in practice only the first @p nSN indices along
+///     this axis are used).

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