chem/KPP/kpp/kpp-2.1/src.org/gdata.h

   1 /******************************************************************************
   2
   3   KPP - The Kinetic PreProcessor
   4         Builds simulation code for chemical kinetic systems
   5
   6   Copyright (C) 1995-1996 Valeriu Damian and Adrian Sandu
   7   Copyright (C) 1997-2005 Adrian Sandu
   8
   9   KPP is free software; you can redistribute it and/or modify it under the
  10   terms of the GNU General Public License as published by the Free Software
  11   Foundation (http://www.gnu.org/copyleft/gpl.html); either version 2 of the
  12   License, or (at your option) any later version.
  13
  14   KPP is distributed in the hope that it will be useful, but WITHOUT ANY
  15   WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
  16   FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more
  17   details.
  18
  19   You should have received a copy of the GNU General Public License along
  20   with this program; if not, consult http://www.gnu.org/copyleft/gpl.html or
  21   write to the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
  22   Boston, MA  02111-1307,  USA.
  23
  24   Adrian Sandu
  25   Computer Science Department
  26   Virginia Polytechnic Institute and State University
  27   Blacksburg, VA 24060
  28   E-mail: sandu@cs.vt.edu
  29
  30 ******************************************************************************/
  31
  32 #define KPP_VERSION "2.1"
  33
  34 #ifndef _GDATA_H_
  35 #define _GDATA_H_
  36
  37 #include <stdio.h>
  38
  39 #define MAX_EQN         900 /* mz_rs_20050130 */
  40 #define MAX_SPECIES     400 /* mz_rs_20050130 */
  41 #define MAX_SPNAME       30
  42 #define MAX_IVAL         40
  43 /* MAX_EQNTAG = max length of equation ID in eqn file */
  44 #define MAX_EQNTAG       12
  45 /* MAX_K = max length of rate expression in eqn file */
  46 #define MAX_K           150
  47 #define MAX_ATOMS        10
  48 #define MAX_ATNAME       10
  49 #define MAX_ATNR        250
  50 #define MAX_PATH        120
  51 #define MAX_FILES        20
  52 #define MAX_EQNLEN      100
  53
  54 #define NO_CODE         -1
  55 #define max( x, y ) (x) > (y) ? (x) : (y)
  56 #define min( x, y ) (x) < (y) ? (x) : (y)
  57
  58 #define IncName(x)   FileName((x),"MODELS","models","")
  59 #define ModelName(x) FileName((x),"MODELS","models",".def")
  60 #define IntegName(x) FileName((x),"INTEG","int",".def")
  61
  62 enum krtypes { NUMBER, EXPRESION, PHOTO };
  63 enum table_modes { F_TEXT, FC_TEXT, C_TEXT, S_TEXT };
  64 enum lang { NO_LANG, C_LANG, F77_LANG, F90_LANG, MATLAB_LANG };
  65 enum inl_code { F77_GLOBAL,    F77_INIT,    F77_DATA,    F77_UTIL,    F77_RATES,    F77_RCONST,
  66               F90_GLOBAL,    F90_INIT,    F90_DATA,    F90_UTIL,    F90_RATES,    F90_RCONST,
  67               C_GLOBAL,      C_INIT,      C_DATA,      C_UTIL,      C_RATES,      C_RCONST,
  68               MATLAB_GLOBAL, MATLAB_INIT, MATLAB_DATA, MATLAB_UTIL, MATLAB_RATES, MATLAB_RCONST,
  69               INLINE_OPT
  70               };
  71
  72 enum jacobian_format { JAC_OFF, JAC_FULL, JAC_LU_ROW, JAC_ROW };
  73
  74
  75 typedef short int CODE;
  76 typedef float EQ_VECT[ MAX_EQN ];
  77
  78 typedef struct {
  79                  char name[ MAX_ATNAME ];
  80                  char check;
  81                  char masscheck;
  82                } ATOM_DEF;
  83
  84 typedef struct {
  85                  unsigned char code;
  86                  unsigned char nr;
  87                } ATOM;
  88
  89 typedef struct {
  90                  char type;
  91                  char lookat;
  92                  char moni;
  93                  char trans;
  94                  short int nratoms;
  95                  char name[ MAX_SPNAME ];
  96                  char ival[ MAX_IVAL ];
  97                  ATOM atoms[ MAX_ATOMS ];
  98                } SPECIES_DEF;
  99
 100 typedef struct {
 101                  char type;
 102                  union {
 103                    char st[ MAX_K ];
 104                    float f;
 105                  } val;
 106                  char label[ MAX_EQNTAG ];
 107                } KREACT;
 108
 109 typedef struct {
 110                  char * code;
 111                  int maxlen;
 112                } ICODE;
 113
 114
 115 extern int SpeciesNr;
 116 extern int EqnNr;
 117 extern int SpcNr;
 118 extern int AtomNr;
 119 extern int VarNr;
 120 extern int VarActiveNr;
 121 extern int FixNr;
 122 extern int VarStartNr;
 123 extern int FixStartNr;
 124 extern int Hess_NZ;
 125 extern int LU_Jac_NZ;
 126 extern int Jac_NZ;
 127
 128 extern int generateSD;
 129
 130 extern int initNr;
 131 extern int xNr;
 132 extern int yNr;
 133 extern int zNr;
 134
 135 extern int falseSpcNr;
 136
 137 extern int useAggregate;
 138 extern int useJacobian;
 139 extern int useJacSparse;
 140 extern int useHessian;
 141 extern int useStoicmat;
 142 extern int useDouble;
 143 extern int useReorder;
 144 extern int useMex;
 145 extern int useDummyindex;
 146 extern int useEqntags;
 147 extern int useLang;
 148 extern int useStochastic;
 149
 150 extern char Home[ MAX_PATH ];
 151 extern char integrator[ MAX_PATH ];
 152 extern char driver[ MAX_PATH ];
 153 extern char runArgs[  MAX_PATH ];
 154
 155 extern char *eqFileName;
 156 extern char *rootFileName;
 157
 158 extern ATOM_DEF AtomTable[ MAX_ATNR ];
 159 extern SPECIES_DEF SpeciesTable[ MAX_SPECIES ];
 160 extern KREACT   kr       [ MAX_EQN ];
 161 extern CODE     ReverseCode[ MAX_SPECIES ];
 162 extern CODE     Code     [ MAX_SPECIES ];
 163 extern float**  Stoich_Left;
 164 extern float**  Stoich;
 165 extern float**  Stoich_Right;
 166 extern int      Reactive [ MAX_SPECIES ];
 167
 168 extern int **structB;
 169 extern int **structJ;
 170 extern int **LUstructJ;
 171
 172 extern ICODE InlineCode[ INLINE_OPT ];
 173
 174 extern char *fileList[ MAX_FILES ];
 175 extern int fileNr;
 176
 177 extern char varDefault[ MAX_IVAL ];
 178 extern char radDefault[ MAX_IVAL ];
 179 extern char fixDefault[ MAX_IVAL ];
 180 extern double cfactor;
 181
 182 void CmdFunction( char *cmd );
 183 void CmdJacobian( char *cmd );
 184 void CmdHessian( char *cmd );
 185 void CmdDouble( char *cmd );
 186 void CmdReorder( char *cmd );
 187 void CmdMex( char *cmd );
 188 void CmdDummyindex( char *cmd );
 189 void CmdEqntags( char *cmd );
 190 void CmdUse( char *cmd );
 191 void CmdLanguage( char *cmd );
 192 void CmdIntegrator( char *cmd );
 193 void CmdDriver( char *cmd );
 194 void CmdRun( char *cmd );
 195 void CmdStochastic( char *cmd );
 196
 197 void Generate();
 198
 199 char * FileName( char *name, char* env, char *dir, char *ext );
 200
 201 int*  AllocIntegerVector( int n, char* message );
 202 int** AllocIntegerMatrix( int m, int n, char* message );
 203 void FreeIntegerMatrix ( int** mat, int m, int n );
 204 int Index( int i );
 205
 206 #endif
 207