[newchem-cpp] ratequery-api: refactor and query properties

.clang-format-ignore

@@ -64,17 +64,17 @@ src/include/grackle_float.h.in
 src/include/grackle_misc.h
 src/include/grackle_rate_functions.h
 src/include/grackle_types.h
-tests/unit/grtest_cmd.cpp
-tests/unit/grtest_cmd.hpp
-tests/unit/grtest_os.cpp
-tests/unit/grtest_os.hpp
-tests/unit/grtest_utils.cpp
-tests/unit/grtest_utils.hpp
+tests/grtestutils/cmd.cpp
+tests/grtestutils/cmd.hpp
+tests/grtestutils/os.cpp
+tests/grtestutils/os.hpp
+tests/grtestutils/utils.cpp
+tests/grtestutils/utils.hpp
+tests/grtestutils/googletest/check_allclose.hpp
 tests/unit/test_chemistry_struct_synced.cpp
 tests/unit/test_ghost_zone.cpp
 tests/unit/test_interpolators_comparisons.cpp
 tests/unit/test_linalg.cpp
 tests/unit/test_status_reporting.cpp
 tests/unit/test_unit_interpolators_g.cpp
-tests/unit/utest_helpers.hpp
 

src/clib/CMakeLists.txt

@@ -120,7 +120,7 @@ add_library(Grackle_Grackle
   lookup_cool_rates1d.hpp
   make_consistent.cpp make_consistent.hpp
   opaque_storage.hpp
-  rate_utils.cpp
+  ratequery.cpp ratequery.hpp
   solve_chemistry.cpp
   scale_fields.cpp scale_fields.hpp
   solve_rate_cool_g-cpp.cpp solve_rate_cool_g-cpp.h

src/clib/Make.config.objects

@@ -49,7 +49,7 @@ OBJS_CONFIG_LIB = \
         calc_tdust_3d.lo \
         calc_grain_size_increment_1d.lo \
         rate_functions.lo \
-        rate_utils.lo \
+        ratequery.lo \
         gaussj_g.lo \
         utils.lo \
         utils-cpp.lo \

src/clib/chemistry_solver_funcs.hpp

@@ -1,6 +1,11 @@
-// See LICENSE file for license and copyright information
-
-/// @file chemistry_solver_funcs.hpp
+//===----------------------------------------------------------------------===//
+//
+// See the LICENSE file for license and copyright information
+// SPDX-License-Identifier: NCSA AND BSD-3-Clause
+//
+//===----------------------------------------------------------------------===//
+///
+/// @file
 /// @brief Defines chemistry reaction related functions invoked by the
 ///     grackle solver in order to integrate the species densities over time.
 ///
@@ -14,6 +19,8 @@
 ///     be decoupled from the derivative calculation for primoridial species
 ///   - it may also make sense to further divide logic by the kinds of species
 ///     that are affected (e.g. primordial vs grains)
+///
+//===----------------------------------------------------------------------===//
 
 #ifndef CHEMISTRY_SOLVER_FUNCS_HPP
 #define CHEMISTRY_SOLVER_FUNCS_HPP
@@ -579,7 +586,9 @@ inline void species_density_updates_gauss_seidel(
 
         if ( (my_chemistry->metal_chemistry == 1)  && 
              (itmask_metal[i] != MASK_FALSE) )  {
-          scoef = scoef;
+          // we comment out the following line that assigns scoef to itself since
+          // it has no practical impact and produces a compiler warning
+          // scoef = scoef;
           acoef = acoef
               + kcol_buf.data[CollisionalRxnLUT::kz44][i] *   CII(i,j,k) / 12.
               + kcol_buf.data[CollisionalRxnLUT::kz45][i] *   OII(i,j,k) / 16.
@@ -1932,7 +1941,9 @@ inline void species_density_derivatives_0d(
 
     if ((my_chemistry->metal_chemistry == 1)  && 
         (itmask_metal[0] != MASK_FALSE))  {
-      scoef = scoef;
+      // we comment out the following line that assigns scoef to itself since
+      // it has no practical impact and produces a compiler warning
+      // scoef = scoef;
       acoef = acoef
           + kcr_buf.data[CollisionalRxnLUT::kz44][0]    *   CII        / 12.
           + kcr_buf.data[CollisionalRxnLUT::kz45][0]    *   OII        / 16.

src/clib/initialize_chemistry_data.cpp

@@ -28,6 +28,7 @@
 #include "internal_types.hpp" // drop_CollisionalRxnRateCollection
 #include "opaque_storage.hpp" // gr_opaque_storage
 #include "phys_constants.h"
+#include "ratequery.hpp"
 
 #ifdef _OPENMP
 #include <omp.h>
@@ -403,6 +404,7 @@ extern "C" int local_initialize_chemistry_data(chemistry_data *my_chemistry,
   init_empty_interp_grid_props_(
     &my_rates->opaque_storage->h2dust_grain_interp_props);
   my_rates->opaque_storage->grain_species_info = nullptr;
+  my_rates->opaque_storage->registry = nullptr;
 
   double co_length_units, co_density_units;
   if (my_units->comoving_coordinates == TRUE) {
@@ -456,6 +458,11 @@ extern "C" int local_initialize_chemistry_data(chemistry_data *my_chemistry,
   /* store a copy of the initial units */
   my_rates->initial_units = *my_units;
 
+  // initialize the registry
+  my_rates->opaque_storage->registry = new grackle::impl::ratequery::Registry(
+    grackle::impl::ratequery::new_Registry(*my_chemistry)
+  );
+
   if (grackle_verbose) {
     time_t timer;
     char tstr[80];
@@ -659,6 +666,15 @@ extern "C" int local_free_chemistry_data(chemistry_data *my_chemistry,
     delete my_rates->opaque_storage->grain_species_info;
   }
 
+  if (my_rates->opaque_storage->registry != nullptr) {
+    // delete contents of registry
+    grackle::impl::ratequery::drop_Registry(
+      my_rates->opaque_storage->registry
+    );
+    // delete registry, itself
+    delete my_rates->opaque_storage->registry;
+  }
+
   delete my_rates->opaque_storage;
   my_rates->opaque_storage = nullptr;
 

src/clib/opaque_storage.hpp

@@ -16,6 +16,7 @@
 #include "grackle.h"
 #include "dust/grain_species_info.hpp"
 #include "internal_types.hpp"
+#include "ratequery.hpp"
 
 /// a struct that used to wrap some private storage details
 ///
@@ -95,6 +96,9 @@ struct gr_opaque_storage {
   /// > calculations). An alternative would be to briefly initialize an
   /// > instance during setup and then repack the data.
   grackle::impl::GrainSpeciesInfo* grain_species_info;
+
+  /// used to implement the experimental ratequery machinery
+  grackle::impl::ratequery::Registry* registry;
 };
 
 #endif /* OPAQUE_STORAGE_HPP */