Add code from #INLINE F90_RCONST_USE at the top of the UPDATE_RCONST subroutine

.gitignore

@@ -15,6 +15,7 @@
 # from compiler:
 *.mod
 *.o
+*.exe
 
 # results from ci-tests:
 /ci-tests/**/*.m
@@ -67,5 +68,5 @@ docs/build/*
 
 # Other files/dirs to exclude
 *.pdf
-/examples/mcm/__pycache__
+/examples/mcm*/__pycache__
 

CHANGELOG.md

@@ -9,9 +9,18 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
 ## [Unreleased] - TBD
+### Added
+- Added new inline key `F90_RCONST_USE` in `src/gdata.h` and `src/scanner.c`
+- Added documentation about `F90_RCONST_USE` for ReadTheDocs
+
 ### Changed
 - Updated `Update_RCONST` to use `Y` instead of `C` to account for updated variable species concentrations
 - Updated C-I tests to print the compiler versions that are used
+- Updated routine `GenerateUpdateRconst` to manually write the `SUBROUTINE` and `END SUBROUTINE` lines (F90 only)
+- Updated routine `GenerateUpdateRconst` to inline code from `#INLINE F90_RCONST_USE` before any other F90 variable declarations or statements
+- Updated `.gitignore` to ignore all executable files
+- Changed `Begin INLINED RCONST - F90 USE STATEMENTS` to `Begin inlined code from F90_RCONST_USE` in `src/gen.c`
+- Changed `Begin INLINED RCONST` to `Begin inlined code from F90_RCONST` in `src/gen.c`
 
 ### Fixed
 - Added `char* rootFileName` to functions and function prototypes for `Use_C`, `Use_F`, `Use_F90`, `Use_MATLAB`, and `Generate`

docs/source/using_kpp/04_input_for_kpp.rst

@@ -790,26 +790,28 @@ by :code:`C`, or :code:`matlab`, respectively.
 .. table:: KPP inlined types
    :align: center
 
-   +-----------------+-------------------+---------------------+---------------------+
-   | Inline_type     | File              | Placement           | Usage               |
-   +=================+===================+=====================+=====================+
-   | **F90_DATA**    | :ref:`Monitor`    | specification       | (obsolete)          |
-   |                 |                   | section             |                     |
-   +-----------------+-------------------+---------------------+---------------------+
-   | **F90_GLOBAL**  | :ref:`Global`     | specification       | global variables    |
-   |                 |                   | section             |                     |
-   +-----------------+-------------------+---------------------+---------------------+
-   | **F90_INIT**    | :ref:`Initialize` | subroutine          | integration         |
-   |                 |                   |                     | parameters          |
-   +-----------------+-------------------+---------------------+---------------------+
-   | **F90_RATES**   | :ref:`Rates`      | executable section  | rate law functions  |
-   +-----------------+-------------------+---------------------+---------------------+
-   | **F90_RCONST**  | :ref:`Rates`      | subroutine          | statements and      |
-   |                 |                   |                     | definitions of rate |
-   |                 |                   |                     | coefficients        |
-   +-----------------+-------------------+---------------------+---------------------+
-   | **F90_UTIL**    | :ref:`Util`       | executable section  | utility functions   |
-   +-----------------+-------------------+---------------------+---------------------+
+   +--------------------+-------------------+---------------------+---------------------+
+   | Inline_type        | File              | Placement           | Usage               |
+   +====================+===================+=====================+=====================+
+   | **F90_DATA**       | :ref:`Monitor`    | specification       | (obsolete)          |
+   |                    |                   | section             |                     |
+   +--------------------+-------------------+---------------------+---------------------+
+   | **F90_GLOBAL**     | :ref:`Global`     | specification       | global variables    |
+   |                    |                   | section             |                     |
+   +--------------------+-------------------+---------------------+---------------------+
+   | **F90_INIT**       | :ref:`Initialize` | subroutine          | integration         |
+   |                    |                   |                     | parameters          |
+   +--------------------+-------------------+---------------------+---------------------+
+   | **F90_RATES**      | :ref:`Rates`      | executable section  | rate law functions  |
+   +--------------------+-------------------+---------------------+---------------------+
+   | **F90_RCONST**     | :ref:`Rates`      | subroutine          | rate coefficient    |
+   |                    |                   |                     | definitions         |
+   +--------------------+-------------------+---------------------+---------------------+
+   | **F90_RCONST_USE** | :ref:`Rates`      | subroutine          | rate coefficient    |
+   |                    |                   |                     | definitions         |
+   +--------------------+-------------------+---------------------+---------------------+
+   | **F90_UTIL**       | :ref:`Util`       | executable section  | utility functions   |
+   +--------------------+-------------------+---------------------+---------------------+
 
 .. _f90-data:
 
@@ -909,29 +911,38 @@ F90_RCONST
 ----------
 
 This inline type can be used to define time-dependent values of rate
-coefficients. You may inline :code:`USE` statements that reference
-modules where rate coefficients are computed, e.g.:
+coefficients.  You may inline variables directly, e.g.:
 
 .. code-block:: fortran
 
    #INLINE F90_RCONST
-     USE MyRateFunctionModule
+     k_DMS_OH = 1.E-9*EXP(5820./temp)*C(ind_O2)/ &
+       (1.E30+5.*EXP(6280./temp)*C(ind_O2))
    #ENDINLINE
 
-or define variables directly, e.g.:
+The inlined code will be placed directly into the subroutines
+:code:`UPDATE_RCONST` and :code:`UPDATE_PHOTO` in the :ref:`Rates` file.
+
+.. _f90-rconst-use:
+
+F90_RCONST_USE
+--------------
+
+Similar to :ref:`f90-rconst`, but allows you to inline Fortran-90
+:code:`USE` statements referencing modules where rate coefficients are
+computed, such as:
 
 .. code-block:: fortran
 
    #INLINE F90_RCONST
-     k_DMS_OH = 1.E-9*EXP(5820./temp)*C(ind_O2)/ &
-       (1.E30+5.*EXP(6280./temp)*C(ind_O2))
+     USE MyRateFunctionModule
    #ENDINLINE
-
-Note that the :code:`USE` statements must precede any variable
-definitions.
-
+
 The inlined code will be placed directly into the subroutines
-:code:`UPDATE_RCONST` and :code:`UPDATE_PHOTO` in the :ref:`Rates` file.
+:code:`UPDATE_RCONST` in the :ref:`Rates` file.  :code:`USE`
+statements will be placed before Fortran variable definitions and
+executable statements, as is required by the Fortran-90 language
+standard. 
 
 .. _f90-util:
 
@@ -1078,7 +1089,7 @@ List of symbols replaced by the substitution preprocessor
    +--------------------------+-------------------------------+----------------------------+
 
 .. _icntrl-rcntrl:
-   
+
 =================================================================
 Controlling the Integrator with :code:`ICNTRL` and :code:`RCNTRL`
 =================================================================
@@ -1226,13 +1237,13 @@ ICNTRL
    g.:
 
    .. code-block:: console
-                   
+
       HSO3m + HSO5m + Hp = 2 HSO4m + Hp : k_aqueous( C(ind_Hp) );
-   
+
    This ensures that the concentration :code:`C(ind_Hp)` at the specific
    integration time is used when the reaction rate coefficient is
    updated within the integrator.
-   
+
 .. option:: ICNTRL(16)
 
    Treatment of negative concentrations:

src/gdata.h

@@ -92,11 +92,11 @@ enum krtypes { NUMBER, EXPRESION, PHOTO };
 enum table_modes { F_TEXT, FC_TEXT, C_TEXT, S_TEXT };
 enum lang { NO_LANG, C_LANG, F77_LANG, F90_LANG, MATLAB_LANG };
 enum inl_code {
-  F77_GLOBAL,  F77_INIT,    F77_DATA,     F77_UTIL,      F77_RATES,
-  F77_RCONST,  F90_GLOBAL,  F90_INIT,     F90_DATA,      F90_UTIL,
-  F90_RATES,   F90_RCONST,  C_GLOBAL,     C_INIT,        C_DATA,
-  C_UTIL,      C_RATES,     C_RCONST,     MATLAB_GLOBAL, MATLAB_INIT,
-  MATLAB_DATA, MATLAB_UTIL, MATLAB_RATES, MATLAB_RCONST,
+  F77_GLOBAL,  F77_INIT,    F77_DATA,       F77_UTIL,      F77_RATES,
+  F77_RCONST,  F90_GLOBAL,  F90_INIT,       F90_DATA,      F90_UTIL,
+  F90_RATES,   F90_RCONST,  F90_RCONST_USE, C_GLOBAL,      C_INIT,
+  C_DATA,      C_UTIL,      C_RATES,        C_RCONST,      MATLAB_GLOBAL,
+  MATLAB_INIT, MATLAB_DATA, MATLAB_UTIL,    MATLAB_RATES,  MATLAB_RCONST,
   INLINE_OPT
 };
 

src/gen.c

@@ -2167,45 +2167,72 @@ void GenerateUpdateRconst()
 {
 int i;
 int UPDATE_RCONST;
-int YIN,Y;
+int YIN, Y;
 
   UseFile( rateFile );
 
   if (useLang==F90_LANG) {
-    // F90: Declare function with optional YIN argument and local Y variable.
+    //
+    // SPECIAL HANDLING FOR F90:
+    // -------------------------
+    // Manually write the "SUBROUTINE RCONST ( YIN )" line instead of
+    // using the FunctionBegin( UPDATE_RCONST ).  This will allow us
+    // to add any inlined F90 use statements immediately afterwards.
+    // Recall that F90 "USE" statements must precede variable
+    // declarations or any other executable statements, or else a
+    // compilation error will be generated.
+    //
+    //    -- Bob Yantosca (19 Dec 2024)
+    //
+    bprintf("SUBROUTINE Update_RCONST ( YIN )");
+    NewLines(2);
+
+    // Inline USE statements right after the subroutine declaration
+    WriteComment("Begin inlined code from F90_RCONST_USE");
+    NewLines(1);
+    bprintf( InlineCode[ F90_RCONST_USE ].code );
+    FlushBuf();
+    NewLines(1);
+    WriteComment("End inlined code from F90_RCONST_USE");
+    NewLines(1);
+
+    // Declare optional YIN argument
     YIN = DefvElmO( "YIN", real, -NVAR, "Optional input concentrations of variable species" );
-    UPDATE_RCONST = DefFnc( "Update_RCONST", 1, "function to update rate constants");
+    Declare(YIN);
+    NewLines(1);
 
-    FunctionBegin( UPDATE_RCONST, YIN );
+    // Declare local Y variable
     Y = DefvElm( "Y", real, -NSPEC, "Concentrations of species (local)" );
     Declare(Y);
     NewLines(1);
+
+    // Copy values of YIN to Y if YIN is present
+    WriteComment("Ensure local Y array is filled with variable and constant concentrations");
+    bprintf("  Y(1:NSPEC) = C(1:NSPEC)\n");
+    NewLines(1);
+    WriteComment("Update local Y array if variable concentrations are provided");
+    bprintf("  if (present(YIN)) Y(1:NVAR) = YIN(1:NVAR)\n");
+    NewLines(1);
+
   } else {
+    //
     // For other languages, declare function w/o any arguments
+    //
     UPDATE_RCONST = DefFnc( "Update_RCONST", 0, "function to update rate constants");
     FunctionBegin( UPDATE_RCONST );
  }
 
   F77_Inline("      INCLUDE '%s_Global.h'", rootFileName);
   MATLAB_Inline("global SUN TEMP RCONST");
 
-  switch( useLang ){
-        case F90_LANG:
-                WriteComment("Ensure local Y array is filled with variable and constant concentrations");
-                bprintf("  Y(1:NSPEC) = C(1:NSPEC)\n");
-                NewLines(1);
-                WriteComment("Update local Y array if variable concentrations are provided");
-                bprintf("  if (present(YIN)) Y(1:NVAR) = YIN(1:NVAR)\n");
-                break;
-  }
-
   if ( useLang==F77_LANG )
       IncludeCode( "%s/util/UserRateLaws_FcnHeader", Home );
 
   NewLines(1);
 
+  // Inline code from {C,F77,F90_MATLAB}_RCONST inline keys
   NewLines(1);
-  WriteComment("Begin INLINED RCONST");
+  WriteComment("Begin inlined code from F90_RCONST");
   NewLines(1);
 
   switch( useLang ) {
@@ -2221,7 +2248,7 @@ int YIN,Y;
   FlushBuf();
 
   NewLines(1);
-  WriteComment("End INLINED RCONST");
+  WriteComment("End inlined code from F90_RCONST");
   NewLines(1);
 
   for( i = 0; i < EqnNr; i++) {
@@ -2242,9 +2269,22 @@ int YIN,Y;
   }
 
   MATLAB_Inline("   RCONST = RCONST(:);");
-
-  FunctionEnd( UPDATE_RCONST );
-  FreeVariable( UPDATE_RCONST );
+  //
+  // SPECIAL HANDLING FOR F90:
+  // -------------------------
+  // Manually write the "END SUBROUTINE UPDATE_RCONST" line when
+  // generating F90 output.  But if generating C, F77, MatLab output,
+  // then close the UPDATE_RCONST routine as we normally would.
+  //   -- Bob Yantosca (19 Dec 2024)
+  //
+  if (useLang == F90_LANG) {
+    NewLines(1);
+    bprintf("END SUBROUTINE UPDATE_RCONST");
+    NewLines(1);
+  } else {
+    FunctionEnd( UPDATE_RCONST );
+    FreeVariable( UPDATE_RCONST );
+  }
 }
 
 

src/scanner.c

@@ -79,6 +79,7 @@ INLINE_KEY InlineKeys[] = { { F77_GLOBAL,     APPEND,  "F77_GLOBAL"    },
                             { F90_UTIL,       APPEND,  "F90_UTIL"      },
                             { F90_RATES,      APPEND,  "F90_RATES"     },
                             { F90_RCONST,     APPEND,  "F90_RCONST"    },
+                            { F90_RCONST_USE, APPEND,  "F90_RCONST_USE"},
                             { C_GLOBAL,       APPEND,  "C_GLOBAL"      },
                             { C_INIT,         APPEND,  "C_INIT"        },
                             { C_DATA,         APPEND,  "C_DATA"        },