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Restore Aout as an optional variable in Fun -- use direct writes
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In order to have Aout be an optional variable in subroutine Fun,
we cannot use the normal FunctionBegin KPP function to write
the function interface and comments.  We now use direct writes
with the C-language fprintf statement to gckpp_Function.F90.

Also updated comments (mostly correcting the data) in code.f90
and gdata.h.

Signed-off-by: Bob Yantosca <yantosca@seas.harvard.edu>
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yantosca committed Feb 11, 2021
1 parent 18a21f9 commit c9207b4
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Showing 3 changed files with 65 additions and 52 deletions.
14 changes: 7 additions & 7 deletions kpp-code/src/code_f90.c
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Original file line number Diff line number Diff line change
Expand Up @@ -742,13 +742,13 @@ void Use_F90()
FunctionBegin = F90_FunctionBegin;
FunctionEnd = F90_FunctionEnd;

/* ########################################################################
### NOTE: Use the .F90 suffix instead of .f90, because .F90 denotes ###
### non-preprocessed source code, whereas .f90 denotes source code ###
### with header files inlined. This update was added into the ###
### GC_updates branch for KPP version 2.3.0_gc. ###
### -- Bob Yantosca, 11 Feb 2020 ###
######################################################################## */
/*#########################################################################
### KPP 2.3.0_gc, Bob Yantosca (11 Feb 2021) ###
### NOTE: Use the .F90 suffix instead of .f90, because .F90 denotes ###
### non-preprocessed source code, whereas .f90 denotes source code ###
### with header files inlined. This update was added into the ###
### GC_updates branch for KPP version 2.3.0_gc. ###
#########################################################################*/

OpenFile( &param_headerFile, rootFileName, "_Parameters.F90", "Parameter Module File" );
/* mz_rs_20050117+ */
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6 changes: 3 additions & 3 deletions kpp-code/src/gdata.h
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Original file line number Diff line number Diff line change
Expand Up @@ -29,15 +29,15 @@
******************************************************************************/

#define KPP_VERSION "2.3.0_gc" /* KPP 2.3.0_gc, Bob Yantosca (11 Feb 2020) */
#define KPP_VERSION "2.3.0_gc" /* KPP 2.3.0_gc, Bob Yantosca (11 Feb 2021) */

#ifndef _GDATA_H_
#define _GDATA_H_

#include <stdio.h>

#define MAX_EQN 1500 /* KPP 2.3.0_gc, Bob Yantosca (11 Feb 2020) */
#define MAX_SPECIES 1000 /* KPP 2.3.0_gc, Bob Yantosca (11 Feb 2020) */
#define MAX_EQN 1500 /* KPP 2.3.0_gc, Bob Yantosca (11 Feb 2021) */
#define MAX_SPECIES 1000 /* KPP 2.3.0_gc, Bob Yantosca (11 Feb 2021) */
#define MAX_SPNAME 30
#define MAX_IVAL 40
#define MAX_EQNTAG 12 /* Max length of equation ID in eqn file */
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97 changes: 55 additions & 42 deletions kpp-code/src/gen.c
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Original file line number Diff line number Diff line change
Expand Up @@ -76,13 +76,6 @@ int V_USER, CL;
int NMLCV, NMLCF, SCT, PROPENSITY, VOLUME, IRCT;
int FLUX_MAP;
int FAM,NFAM;

/* ################################################
### Add Aout variable ###
### KPP 2.3.0_gc, Bob Yantosca (11 Feb 2020) ###
################################################ */
int Aout;

int Jac_NZ, LU_Jac_NZ, nzr;

NODE *sum, *prod;
Expand Down Expand Up @@ -168,11 +161,6 @@ int i,j;
RCT = DefvElm( "RCT", real, -NREACT, "Rate constants (local)" );

Vdot = DefvElm( "Vdot", real, -NVAR, "Time derivative of variable species concentrations" );
/* ################################################
### Add Aout variable ###
### KPP 2.3.0_gc, Bob Yantosca (11 Feb 2020) ###
################################################ */
Aout = DefvElm( "Aout", real, -NREACT, "Array for returning reaction rates");

P_VAR = DefvElm( "P_VAR", real, -NVAR, "Production term" );
D_VAR = DefvElm( "D_VAR", real, -NVAR, "Destruction term" );
Expand Down Expand Up @@ -647,21 +635,46 @@ int F_VAR, FSPLIT_VAR;
if (useLang != MATLAB_LANG) /* Matlab generates an additional file per function */
UseFile( functionFile );

F_VAR = DefFnc( "Fun", 5, "time derivatives of variables - Aggregate form");
FSPLIT_VAR = DefFnc( "Fun_SPLIT", 6, "time derivatives of variables - Split form");

if( useAggregate )
/*########################################################
### Add Aout argument for returning reaction rates ###
### KPP 2.3.0_gc, Bob Yantosca (11 Feb 2020) ###
### ###
### Original function call: ###
### FunctionBegin( F_VAR, V, F, RCT, Vdot ); ###
########################################################*/
FunctionBegin( F_VAR, V, F, RCT, Vdot, Aout );
else
FunctionBegin( FSPLIT_VAR, V, F, RCT, P_VAR, D_VAR, Aout );
F_VAR = DefFnc( "Fun", 4, "time derivatives of variables - Aggregate form");
FSPLIT_VAR = DefFnc( "Fun_SPLIT", 5, "time derivatives of variables - Split form");

if( useAggregate ) {
/*########################################################################
### KPP 2.3.0_gc, Bob Yantosca (11 Feb 2021) ###
### Manually declare Aout as an optional variable. We cannot use ###
### routine FunctionBegin, because this has no way of defining ###
### optional Fortran90 arguments. Therefore we will just ###
### write this using C-language fprintf statements. ###
########################################################################*/
/*---begin---*/
fprintf(functionFile, "! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n");
fprintf(functionFile, "!\n");
fprintf(functionFile, "! Fun - time derivatives of variables - Aggregate form\n");
fprintf(functionFile, "! Arguments :\n");
fprintf(functionFile, "! V - Concentrations of variable species (local)\n");
fprintf(functionFile, "! F - Concentrations of fixed species (local)\n");
fprintf(functionFile, "! RCT - Rate constants (local)\n");
fprintf(functionFile, "! Vdot - Time derivative of variable species concentrations\n");
fprintf(functionFile, "! Aout - Array to return rxn rates for diagnostics (OPTIONAL)\n");
fprintf(functionFile, "!\n");
fprintf(functionFile, "! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n\n");
fprintf(functionFile, "SUBROUTINE Fun ( V, F, RCT, Vdot, Aout )\n\n");
fprintf(functionFile, "! V - Concentrations of variable species (local)\n");
fprintf(functionFile, " REAL(kind=dp) :: V(NVAR)\n");
fprintf(functionFile, "! F - Concentrations of fixed species (local)\n");
fprintf(functionFile, " REAL(kind=dp) :: F(NFIX)\n");
fprintf(functionFile, "! RCT - Rate constants (local)\n");
fprintf(functionFile, " REAL(kind=dp) :: RCT(NREACT)\n");
fprintf(functionFile, "! Vdot - Time derivative of variable species concentrations\n");
fprintf(functionFile, " REAL(kind=dp) :: Vdot(NVAR)\n");
fprintf(functionFile, "!### KPP 2.3.0_gc, Bob Yantosca (11 Feb 2021)\n");
fprintf(functionFile, "!### Aout - Array for returning KPP reaction rates for diagnostics\n");
fprintf(functionFile, " REAL(kind=dp), OPTIONAL :: Aout(NREACT)\n");
/*---end---*/
} else {
FunctionBegin( FSPLIT_VAR, V, F, RCT, P_VAR, D_VAR );
}

if ( (useLang==MATLAB_LANG)&&(!useAggregate) )
printf("\nWarning: in the function definition move P_VAR to output vars\n");

Expand Down Expand Up @@ -703,16 +716,16 @@ int F_VAR, FSPLIT_VAR;
}
}


/*################################################################
### Copy A to Aout to return reaction rates outside of KPP ###
### KPP 2.3.0_gc, Bob Yantosca (11 Feb 2020) ###
################################################################*/
fprintf(functionFile, "\n\n ! Use Aout to return reaction rates\n");
fprintf(functionFile, " ! KPP 2.3.0_gc, Bob Yantosca (11 Feb 2021)\n");
fprintf(functionFile, " Aout = A\n\n");

if( useAggregate ) {
/*########################################################################
### KPP 2.3.0_gc, Bob Yantosca (11 Feb 2020) ###
### Copy A to Aout to return reaction rates outside of KPP ###
########################################################################*/
/*---begin---*/
fprintf(functionFile, "\n\n!### KPP 2.3.0_gc, Bob Yantosca (11 Feb 2021)\n");
fprintf(functionFile, "\!### Use Aout to return reaction rates\n");
fprintf(functionFile, " IF ( PRESENT( Aout ) ) Aout = A\n\n");
/*---end---*/

NewLines(1);
WriteComment("Aggregate function");
Expand Down Expand Up @@ -2988,13 +3001,13 @@ char buf[200], suffix[5];
void GenerateF90Modules(char where)
{

/* ########################################################################
### NOTE: Use the .F90 suffix instead of .f90, because .F90 denotes ###
### non-preprocessed source code, whereas .f90 denotes source code ###
### with header files inlined. This update was added into the ###
### GC_updates branch for KPP version 2.3.0_gc. ###
### -- Bob Yantosca, 11 Feb 2020 ###
######################################################################## */
/*#########################################################################
### KPP 2.3.0_gc, Bob Yantosca (11 Feb 2020) ###
### NOTE: Use the .F90 suffix instead of .f90, because .F90 denotes ###
### non-preprocessed source code, whereas .f90 denotes source code ###
### with header files inlined. This update was added into the ###
### GC_updates branch for KPP version 2.3.0_gc. ###
#########################################################################*/

char buf[200];

Expand Down

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