| 1 | /****************************************************************************** |
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| 2 | |
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| 3 | KPP - The Kinetic PreProcessor |
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| 4 | Builds simulation code for chemical kinetic systems |
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| 5 | |
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| 6 | Copyright (C) -2021 996 Valeriu Damian and Adrian Sandu |
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| 7 | Copyright (C) -2021 005 Adrian Sandu |
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| 8 | |
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| 9 | KPP is free software; you can redistribute it and/or modify it under the |
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| 10 | terms of the GNU General Public License as published by the Free Software |
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| 11 | Foundation (http://www.gnu.org/copyleft/gpl.html); either version 2 of the |
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| 12 | License, or (at your option) any later version. |
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| 13 | |
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| 14 | KPP is distributed in the hope that it will be useful, but WITHOUT ANY |
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| 15 | WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS |
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| 16 | FOR A PARTICULAR PURPOSE. See the GNU General Public License for more |
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| 17 | details. |
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| 18 | |
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| 19 | You should have received a copy of the GNU General Public License along |
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| 20 | with this program; if not, consult http://www.gnu.org/copyleft/gpl.html or |
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| 21 | write to the Free Software Foundation, Inc., 59 Temple Place - Suite 330, |
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| 22 | Boston, MA 02111-1307, USA. |
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| 23 | |
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| 24 | Adrian Sandu |
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| 25 | Computer Science Department |
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| 26 | Virginia Polytechnic Institute and State University |
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| 27 | Blacksburg, VA 24060 |
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| 28 | E-mail: sandu@cs.vt.edu |
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| 29 | |
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| 30 | ******************************************************************************/ |
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| 31 | |
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| 32 | #define KPP_VERSION "2.2.3" |
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| 33 | |
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| 34 | #ifndef _GDATA_H_ |
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| 35 | #define _GDATA_H_ |
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| 36 | |
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| 37 | #include <stdio.h> |
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| 38 | |
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| 39 | #define MAX_EQN 400 |
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| 40 | #define MAX_SPECIES 500 |
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| 41 | #define MAX_SPNAME 30 |
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| 42 | #define MAX_IVAL 40 |
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| 43 | /* MAX_EQNTAG = max length of equation ID in eqn file */ |
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| 44 | #define MAX_EQNTAG 12 |
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| 45 | /* MAX_K = max length of rate expression in eqn file */ |
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| 46 | #define MAX_K 150 |
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| 47 | #define MAX_ATOMS 10 |
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| 48 | #define MAX_ATNAME 10 |
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| 49 | #define MAX_ATNR 250 |
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| 50 | #define MAX_PATH 120 |
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| 51 | #define MAX_FILES 20 |
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| 52 | #define MAX_EQNLEN 100 |
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| 53 | |
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| 54 | #define NO_CODE -1 |
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| 55 | #define max( x, y ) (x) > (y) ? (x) : (y) |
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| 56 | #define min( x, y ) (x) < (y) ? (x) : (y) |
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| 57 | |
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| 58 | #define IncName(x) FileName((x),"MODELS","models","") |
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| 59 | #define ModelName(x) FileName((x),"MODELS","models",".def") |
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| 60 | #define IntegName(x) FileName((x),"INTEG","int",".def") |
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| 61 | |
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| 62 | enum krtypes { NUMBER, EXPRESION, PHOTO }; |
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| 63 | enum table_modes { F_TEXT, FC_TEXT, C_TEXT, S_TEXT }; |
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| 64 | enum lang { NO_LANG, C_LANG, F77_LANG, F90_LANG, MATLAB_LANG }; |
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| 65 | enum inl_code { F77_GLOBAL, F77_INIT, F77_DATA, F77_UTIL, F77_RATES, F77_RCONST, |
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| 66 | F90_GLOBAL, F90_INIT, F90_DATA, F90_UTIL, F90_RATES, F90_RCONST, |
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| 67 | C_GLOBAL, C_INIT, C_DATA, C_UTIL, C_RATES, C_RCONST, |
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| 68 | MATLAB_GLOBAL, MATLAB_INIT, MATLAB_DATA, MATLAB_UTIL, MATLAB_RATES, MATLAB_RCONST, |
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| 69 | INLINE_OPT |
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| 70 | }; |
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| 71 | |
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| 72 | enum jacobian_format { JAC_OFF, JAC_FULL, JAC_LU_ROW, JAC_ROW }; |
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| 73 | |
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| 74 | |
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| 75 | typedef short int CODE; |
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| 76 | typedef float EQ_VECT[ MAX_EQN ]; |
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| 77 | |
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| 78 | typedef struct { |
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| 79 | char name[ MAX_ATNAME ]; |
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| 80 | char check; |
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| 81 | char masscheck; |
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| 82 | } ATOM_DEF; |
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| 83 | |
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| 84 | typedef struct { |
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| 85 | unsigned char code; |
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| 86 | unsigned char nr; |
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| 87 | } ATOM; |
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| 88 | |
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| 89 | typedef struct { |
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| 90 | char type; |
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| 91 | char lookat; |
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| 92 | char moni; |
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| 93 | char trans; |
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| 94 | short int nratoms; |
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| 95 | char name[ MAX_SPNAME ]; |
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| 96 | char ival[ MAX_IVAL ]; |
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| 97 | ATOM atoms[ MAX_ATOMS ]; |
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| 98 | } SPECIES_DEF; |
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| 99 | |
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| 100 | typedef struct { |
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| 101 | char type; |
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| 102 | union { |
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| 103 | char st[ MAX_K ]; |
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| 104 | float f; |
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| 105 | } val; |
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| 106 | char label[ MAX_EQNTAG ]; |
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| 107 | } KREACT; |
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| 108 | |
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| 109 | typedef struct { |
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| 110 | char * code; |
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| 111 | int maxlen; |
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| 112 | } ICODE; |
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| 113 | |
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| 114 | |
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| 115 | extern int SpeciesNr; |
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| 116 | extern int EqnNr; |
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| 117 | extern int SpcNr; |
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| 118 | extern int AtomNr; |
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| 119 | extern int VarNr; |
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| 120 | extern int VarActiveNr; |
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| 121 | extern int FixNr; |
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| 122 | extern int VarStartNr; |
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| 123 | extern int FixStartNr; |
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| 124 | extern int Hess_NZ; |
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| 125 | extern int LU_Jac_NZ; |
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| 126 | extern int Jac_NZ; |
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| 127 | |
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| 128 | extern int generateSD; |
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| 129 | |
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| 130 | extern int initNr; |
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| 131 | extern int xNr; |
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| 132 | extern int yNr; |
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| 133 | extern int zNr; |
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| 134 | |
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| 135 | extern int falseSpcNr; |
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| 136 | |
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| 137 | extern int useAggregate; |
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| 138 | extern int useJacobian; |
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| 139 | extern int useJacSparse; |
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| 140 | extern int useHessian; |
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| 141 | extern int useStoicmat; |
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| 142 | extern int useDouble; |
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| 143 | extern int useReorder; |
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| 144 | extern int useMex; |
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| 145 | extern int useDummyindex; |
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| 146 | extern int useEqntags; |
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| 147 | extern int useLang; |
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| 148 | extern int useStochastic; |
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| 149 | |
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| 150 | /* if useValues=1 KPP replaces parameters like NVAR etc. |
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| 151 | by their values in vector/matrix declarations */ |
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| 152 | extern int useDeclareValues; |
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| 153 | |
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| 154 | extern char Home[ MAX_PATH ]; |
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| 155 | extern char integrator[ MAX_PATH ]; |
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| 156 | extern char driver[ MAX_PATH ]; |
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| 157 | extern char runArgs[ MAX_PATH ]; |
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| 158 | |
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| 159 | extern char *eqFileName; |
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| 160 | extern char *rootFileName; |
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| 161 | |
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| 162 | extern ATOM_DEF AtomTable[ MAX_ATNR ]; |
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| 163 | extern SPECIES_DEF SpeciesTable[ MAX_SPECIES ]; |
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| 164 | extern KREACT kr [ MAX_EQN ]; |
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| 165 | extern CODE ReverseCode[ MAX_SPECIES ]; |
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| 166 | extern CODE Code [ MAX_SPECIES ]; |
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| 167 | extern float** Stoich_Left; |
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| 168 | extern float** Stoich; |
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| 169 | extern float** Stoich_Right; |
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| 170 | extern int Reactive [ MAX_SPECIES ]; |
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| 171 | |
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| 172 | extern int **structB; |
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| 173 | extern int **structJ; |
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| 174 | extern int **LUstructJ; |
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| 175 | |
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| 176 | extern ICODE InlineCode[ INLINE_OPT ]; |
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| 177 | |
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| 178 | extern char *fileList[ MAX_FILES ]; |
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| 179 | extern int fileNr; |
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| 180 | |
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| 181 | extern char varDefault[ MAX_IVAL ]; |
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| 182 | extern char radDefault[ MAX_IVAL ]; |
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| 183 | extern char fixDefault[ MAX_IVAL ]; |
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| 184 | extern double cfactor; |
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| 185 | |
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| 186 | void CmdFunction( char *cmd ); |
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| 187 | void CmdJacobian( char *cmd ); |
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| 188 | void CmdHessian( char *cmd ); |
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| 189 | void CmdDeclareValues( char *cmd ); |
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| 190 | void CmdDouble( char *cmd ); |
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| 191 | void CmdReorder( char *cmd ); |
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| 192 | void CmdMex( char *cmd ); |
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| 193 | void CmdDummyindex( char *cmd ); |
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| 194 | void CmdEqntags( char *cmd ); |
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| 195 | void CmdUse( char *cmd ); |
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| 196 | void CmdLanguage( char *cmd ); |
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| 197 | void CmdIntegrator( char *cmd ); |
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| 198 | void CmdDriver( char *cmd ); |
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| 199 | void CmdRun( char *cmd ); |
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| 200 | void CmdStochastic( char *cmd ); |
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| 201 | |
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| 202 | void Generate(); |
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| 203 | |
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| 204 | char * FileName( char *name, char* env, char *dir, char *ext ); |
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| 205 | |
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| 206 | int* AllocIntegerVector( int n, char* message ); |
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| 207 | int** AllocIntegerMatrix( int m, int n, char* message ); |
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| 208 | void FreeIntegerMatrix ( int** mat, int m, int n ); |
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| 209 | int Index( int i ); |
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| 210 | |
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| 211 | #endif |
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| 212 | |
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