[2696] | 1 | |
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| 2 | // ############################################################################ |
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| 3 | // |
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| 4 | // create_kpp_module |
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| 5 | // |
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| 6 | // create scalar code from .f90 sources created by KPP |
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| 7 | // |
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| 8 | // COPYRIGHT Klaus Ketelsen and MPI-CH April 2007 |
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| 9 | // |
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| 10 | // ############################################################################ |
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| 11 | // |
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| 12 | //Current revisions: |
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| 13 | //------------------ |
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[3458] | 14 | // |
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| 15 | // |
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[2696] | 16 | //Former revisions: |
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| 17 | //----------------- |
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[3458] | 18 | //$Id: create_kpp_module.C 3453 2018-10-30 13:21:51Z forkel $ |
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| 19 | // exclude kco_compress from handling by global_variables2vector (30.10.2018, forkel) |
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[2696] | 20 | // |
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[3458] | 21 | // Added automatic line with mechanism name (read mech_list) (25.09.2018, forkel) |
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[3298] | 22 | // |
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[3458] | 23 | // Added vl_glo = size(tempi,1) (20.09.2018, forkel) |
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[3298] | 24 | // |
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[3458] | 25 | // Removed creation of fill_ Subroutine and creation of calls thereof (18.09.2018, ketelsen) |
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[3298] | 26 | // |
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[3458] | 27 | // Fix in order not to loose the values of qvap and fakt (12.09.2018, forkel) |
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[3298] | 28 | // |
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[3458] | 29 | // Bug fixes: moved kppi.add_line(" CALL initialize after fakt = fakti(is) |
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| 30 | // Deleted definition of qvap,fakt in create_kpp_integrate again (03.09.2018, forkel) |
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[3298] | 31 | // |
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[3458] | 32 | // Changes for vector mode (edit_WAXPY, edit_FunTemplate, edit_JacTemplate, |
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| 33 | // some cleanup of comments, various changes in create_kpp_integrate) (July 2018, ketelsen) |
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[2768] | 34 | // |
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[3298] | 35 | // |
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[3458] | 36 | // Added qvap and fakt (June 2018, forkel) |
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| 37 | // --> Change in module_header: qvap, fakt added (June 2018, forkel) |
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| 38 | // |
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| 39 | // re-established original uppercase/lowercase (June 2018, forkel) |
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| 40 | // --> Change in module_header: reset case in Initialize, Integrate, and |
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| 41 | // Update_rconst (June 2018, forkel) |
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| 42 | // |
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| 43 | // Removed preprocessor directive __chem again (2017-09-14, forkel) |
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[2696] | 44 | // |
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[3458] | 45 | // Added phot (2017-09-14, forkel) |
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| 46 | // --> Change in module_header: Variables for photolyis added (2017-09-14, forkel) |
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[2696] | 47 | // |
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[3458] | 48 | // change of some output to lowercase with uppercase Fortran (2017, forkel) |
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[2696] | 49 | // |
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[3458] | 50 | // Intial version of KP4 adapted to PALM (Nov. 2016, ketelsen) |
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| 51 | // |
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[2696] | 52 | #include <stdio.h> |
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| 53 | // stdlib is necessary to define getenv: |
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| 54 | #include <stdlib.h> |
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| 55 | |
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| 56 | #include "create_kpp_module.h" |
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| 57 | #include "utils.h" |
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| 58 | |
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| 59 | void create_kpp_module::do_work (string s) { |
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| 60 | vector<fortran_file>::iterator it; |
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| 61 | vector<string>::iterator ic; |
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| 62 | vector<Vvar>::iterator iv; |
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| 63 | |
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| 64 | expand_decomp exp_de; |
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| 65 | |
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| 66 | prefix = s; |
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| 67 | module_name = prefix; |
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| 68 | |
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| 69 | cout << "Create " << module_name << " from kpp Fortran sources" <<endl; |
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| 70 | cout << "Vector mode " << kpp_switches.is_vector() <<endl; |
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[3298] | 71 | cout << "De_indexing " << kpp_switches.de_indexing() <<endl; |
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[2696] | 72 | |
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| 73 | create_fortran_files_and_read(); |
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| 74 | |
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| 75 | // Generate first module lines |
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| 76 | |
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[2768] | 77 | string first_line="MODULE " + module_name; |
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[3298] | 78 | mz_kpp.add_line(first_line); |
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| 79 | mz_kpp.add_line(" "); |
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[2696] | 80 | |
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| 81 | // string e5_line = first_line +"_e5"; |
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| 82 | // e5_kpp.add_line(e5_line); |
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| 83 | // e5_line = " USE " + module_name; |
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| 84 | // e5_kpp.add_line(e5_line); |
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| 85 | // e5_kpp.add_line(" "); |
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| 86 | |
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| 87 | // edit include files |
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| 88 | |
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| 89 | for(it=kpp_includes.begin();it!=kpp_includes.end();it++) { |
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| 90 | it->edit_inc(header_variables); |
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| 91 | |
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| 92 | // Create variable Species list and vector variable list |
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| 93 | |
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| 94 | if(it->get_name() == module_name + "_Parameters") { |
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| 95 | it->create_species_list(species_list); |
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| 96 | } |
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| 97 | if(it->get_name() == module_name + "_Global") { |
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| 98 | it->vector_variable_list(Vvar_list); |
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| 99 | } |
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| 100 | } |
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| 101 | |
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| 102 | // Prepare expansion of decomposition subroutine |
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| 103 | |
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| 104 | if(kpp_switches.de_indexing () > 0 ) { |
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| 105 | exp_de.create_sparse_info (kpp_includes, module_name); |
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| 106 | } |
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| 107 | |
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| 108 | // edit FORTRAN files |
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| 109 | |
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| 110 | for(it=kpp_files.begin();it!=kpp_files.end();it++) { |
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| 111 | it->edit_fortran (); |
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| 112 | } |
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| 113 | |
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| 114 | // Generate a list of single subroutines from kpp-files |
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| 115 | // kpp files are modules containing several subroutines |
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| 116 | |
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| 117 | copy_files_to_subroutines (); |
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| 118 | |
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| 119 | // All header_variables to include list |
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| 120 | |
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| 121 | kpp_includes.push_back(header_variables); |
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| 122 | |
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| 123 | // Create decomposition subroutine |
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| 124 | if(kpp_switches.de_indexing () > 0 ) { |
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| 125 | exp_de.create_routine (kpp_subroutines); |
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| 126 | } |
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| 127 | |
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| 128 | if(kpp_switches.is_vector()) { |
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| 129 | |
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[3298] | 130 | cout << "##### Hier kpp_switches.is_vector " <<endl; |
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[2696] | 131 | // Change header section |
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| 132 | for(it=kpp_includes.begin();it!=kpp_includes.end();it++) { |
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| 133 | it->edit_inc_vec(global_variable_list); |
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| 134 | } |
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| 135 | |
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[3458] | 136 | // Change global variables to vector (except for kp4_compress, which has already the right form) |
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[2696] | 137 | |
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| 138 | for(it=kpp_subroutines.begin();it!=kpp_subroutines.end();it++) { |
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[3458] | 139 | if(it->get_name() != "kco_compress" ) { |
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| 140 | it->global_variables2vector (global_variable_list); |
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| 141 | } |
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[2696] | 142 | } |
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| 143 | |
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| 144 | // Edit individual subroutines |
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| 145 | |
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| 146 | for(it=kpp_subroutines.begin();it!=kpp_subroutines.end();it++) { |
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| 147 | if(it->get_name() == "KppDecomp") { |
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| 148 | it->edit_KppDecomp(); |
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| 149 | } |
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| 150 | if(it->get_name() == "KppSolve") { |
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| 151 | it->edit_KppSolve(); |
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| 152 | } |
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| 153 | if(it->get_name() == "Jac_SP" ) { |
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| 154 | it->edit_Jac_SP(); |
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| 155 | } |
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| 156 | if(it->get_name() == "Fun" ) { |
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| 157 | it->edit_Fun(); |
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| 158 | } |
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[3298] | 159 | if(it->get_name() == "WAXPY" ) { |
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| 160 | it->edit_WAXPY(); |
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| 161 | } |
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| 162 | if(it->get_name() == "FunTemplate" ) { |
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| 163 | it->edit_FunTemplate(); |
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| 164 | } |
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| 165 | if(it->get_name() == "JacTemplate" ) { |
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| 166 | it->edit_JacTemplate(); |
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| 167 | } |
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[2696] | 168 | } |
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| 169 | } |
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| 170 | |
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| 171 | // Update_RCONST has to be changed also in scalar mode |
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| 172 | |
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| 173 | for(it=kpp_subroutines.begin();it!=kpp_subroutines.end();it++) { |
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[3298] | 174 | if(it->get_name() == "Update_RCONST") { |
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[2696] | 175 | it->edit_Update_RCONST(Vvar_list); |
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| 176 | } |
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[3298] | 177 | |
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| 178 | if(it->get_name() == "Initialize") { |
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| 179 | it->edit_Initialize(Vvar_list); |
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| 180 | } |
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| 181 | |
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[2696] | 182 | } |
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| 183 | |
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| 184 | // Add Solver template to subroutine list |
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| 185 | if(kpp_switches.is_vector()) { |
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| 186 | add_solver_to_subroutine_list (); |
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| 187 | } |
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| 188 | |
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| 189 | // The module header will be taken from ../templates/module_header. |
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| 190 | // Please edit if header has to be changed. |
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| 191 | |
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| 192 | generate_module_header(); |
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| 193 | |
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| 194 | // Create kpp_integrate subroutine (chem_gasphase_integrate) for skalar and vector mode |
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| 195 | |
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| 196 | create_kpp_integrate(); |
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| 197 | // Copy include files |
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| 198 | |
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| 199 | for(it=kpp_includes.begin();it!=kpp_includes.end();it++) { |
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| 200 | it->copy_to_MZ_KPP(mz_kpp); |
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| 201 | } |
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| 202 | |
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| 203 | mz_kpp.add_line(" "); |
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| 204 | mz_kpp.add_line("! Interface Block "); |
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| 205 | mz_kpp.add_line(" "); |
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| 206 | for(it=kpp_subroutines.begin();it!=kpp_subroutines.end();it++) { |
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| 207 | string buf; |
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| 208 | |
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| 209 | string prefix = " "; |
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| 210 | for(ic=interface_ignore.begin();ic!=interface_ignore.end();ic++) { |
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| 211 | if(it->get_name() == *ic) { |
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| 212 | prefix = "!interface not working "; |
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| 213 | break; |
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| 214 | } |
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| 215 | } |
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| 216 | |
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[3298] | 217 | buf = prefix + "interface " + it->get_name() ; |
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[2696] | 218 | mz_kpp.add_line(buf); |
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[3298] | 219 | buf = prefix + " module procedure " + it->get_name(); |
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[2696] | 220 | mz_kpp.add_line(buf); |
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[3298] | 221 | buf = prefix + "end interface " + it->get_name(); |
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[2696] | 222 | mz_kpp.add_line(buf); |
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| 223 | mz_kpp.add_line(" "); |
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| 224 | } |
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| 225 | |
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| 226 | mz_kpp.add_line(" "); |
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| 227 | |
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| 228 | |
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| 229 | // Copy FORTRAN subroutines to mz_kpp |
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| 230 | |
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| 231 | mz_kpp.add_line(" CONTAINS"); |
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| 232 | |
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| 233 | for(it=kpp_subroutines.begin();it!=kpp_subroutines.end();it++) { |
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| 234 | mz_kpp.add_line(" "); |
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| 235 | it->copy_to_MZ_KPP(mz_kpp); |
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| 236 | } |
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| 237 | |
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| 238 | // Finish module |
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| 239 | |
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[3298] | 240 | string last_line="end module " + module_name; |
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| 241 | mz_kpp.add_line(""); |
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| 242 | mz_kpp.add_line(last_line); |
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[2696] | 243 | |
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| 244 | // Write the complete module to file: mz_kpp.f |
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| 245 | |
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| 246 | write_module_file(); |
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| 247 | |
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| 248 | return; |
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| 249 | } |
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| 250 | |
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| 251 | void create_kpp_module::create_fortran_files_and_read() { |
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| 252 | |
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| 253 | string name; |
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| 254 | ifstream in,in_c,in_b,in_i; |
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| 255 | fortran_file f_file; |
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| 256 | vector<fortran_file>::iterator it; |
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| 257 | |
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| 258 | // Open file with list of FORTRAN routines |
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| 259 | |
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| 260 | in.open("file_list"); |
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| 261 | if( !in ) { |
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| 262 | cout << "cannot open " << endl; my_abort("file_list"); |
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| 263 | } |
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| 264 | |
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| 265 | // Create kpp_fortran routines |
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| 266 | while ( 1 ) { |
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| 267 | in >> name; |
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| 268 | if( in.eof() ) break; |
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| 269 | if( in.bad() ) my_abort("ERROR_READ_1"); |
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| 270 | f_file.set_name(name); |
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| 271 | kpp_files.push_back(f_file); |
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| 272 | } |
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| 273 | in.close(); |
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| 274 | |
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| 275 | // Read FORTRAN code |
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| 276 | |
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| 277 | for(it=kpp_files.begin();it!=kpp_files.end();it++) { |
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| 278 | it->read(); |
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| 279 | } |
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| 280 | |
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| 281 | // Open file with list of include files |
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| 282 | |
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| 283 | in_c.open("include_list"); |
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| 284 | if( !in_c ) { |
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| 285 | cout << "cannot open " << endl; my_abort("include_list"); |
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| 286 | } |
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| 287 | |
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| 288 | // Create kpp_includes vector |
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| 289 | while ( 1 ) { |
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| 290 | in_c >> name; |
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| 291 | if( in_c.eof() ) break; |
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| 292 | if( in_c.bad() ) my_abort("ERROR_READ_3"); |
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| 293 | f_file.set_name(name); |
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| 294 | kpp_includes.push_back(f_file); |
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| 295 | } |
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| 296 | in_c.close(); |
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| 297 | |
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| 298 | // Read include files |
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| 299 | |
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| 300 | for(it=kpp_includes.begin();it!=kpp_includes.end();it++) { |
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| 301 | it->read(); |
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| 302 | } |
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| 303 | |
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| 304 | // Read Ignore list |
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| 305 | |
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| 306 | in_i.open("interface_ignore_list"); |
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| 307 | if( !in_i ) { |
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| 308 | cout << "cannot open " << endl; my_abort("include_list"); |
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| 309 | } |
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| 310 | |
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| 311 | // Create kpp_includes vector |
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| 312 | while ( 1 ) { |
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| 313 | in_i >> name; |
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| 314 | if( in_i.eof() ) break; |
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| 315 | if( in_i.bad() ) my_abort("ERROR_READ_4"); |
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| 316 | interface_ignore.push_back(name); |
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| 317 | } |
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| 318 | in_c.close(); |
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| 319 | |
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| 320 | } |
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| 321 | |
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| 322 | void create_kpp_module::copy_files_to_subroutines () { |
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| 323 | string name; |
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| 324 | ifstream in; |
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| 325 | fortran_file s_file; |
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| 326 | vector<fortran_file>::iterator it; |
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| 327 | |
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| 328 | // Open file with list of FORTRAN routines |
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| 329 | |
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| 330 | in.open("subroutine_list"); |
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| 331 | if( !in ) { |
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| 332 | cout << "cannot open " << endl; my_abort("subroutine_list"); |
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| 333 | } |
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| 334 | |
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| 335 | // Create vector kpp_subroutines |
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| 336 | |
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| 337 | while ( 1 ) { |
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| 338 | in >> name; |
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| 339 | if( in.eof() ) break; |
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| 340 | if( in.bad() ) my_abort("ERROR_READ_S1"); |
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| 341 | s_file.set_name(name); |
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| 342 | kpp_subroutines.push_back(s_file); |
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| 343 | } |
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| 344 | in.close(); |
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| 345 | |
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| 346 | header_variables.add_line(" "); |
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| 347 | header_variables.add_line("! variable definations from individual module headers "); |
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| 348 | header_variables.add_line(" "); |
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| 349 | |
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| 350 | // Loop over all FORTRAN Files |
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| 351 | |
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| 352 | for(it=kpp_files.begin();it!=kpp_files.end();it++) { |
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| 353 | it->copy_to_subroutine_vector(kpp_subroutines, header_variables); |
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| 354 | } |
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| 355 | } |
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| 356 | |
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| 357 | void create_kpp_module::add_solver_to_subroutine_list () { |
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| 358 | fortran_file s_file; |
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| 359 | |
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| 360 | string solver_name = getenv("KPP_SOLVER"); |
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| 361 | cout << "KPP_SOLVER " <<solver_name <<endl; |
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| 362 | |
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| 363 | s_file.set_name(solver_name); |
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| 364 | s_file.read(); |
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| 365 | kpp_subroutines.push_back(s_file); |
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| 366 | |
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| 367 | return; |
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| 368 | } |
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| 369 | |
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| 370 | void create_kpp_module::generate_module_header() { |
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| 371 | |
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| 372 | string buf; |
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| 373 | ifstream in; |
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| 374 | ifstream in_e5; |
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| 375 | program_line line; |
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| 376 | vector<fortran_file>::iterator it; |
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| 377 | char distr[2]; |
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| 378 | string diline; |
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| 379 | |
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[3298] | 380 | // Read mechanism from mech_list |
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| 381 | |
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| 382 | in.open("mech_list"); |
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| 383 | if( !in ) { |
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| 384 | cout << "cannot open " << endl; my_abort("mech_list"); |
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| 385 | } |
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| 386 | |
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| 387 | while ( 1 ) { |
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| 388 | getline (in, buf); |
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| 389 | if( in.eof() ) break; |
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| 390 | if( in.bad() ) my_abort("ERROR_READ_4"); |
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| 391 | line.set_line(buf); |
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| 392 | mz_kpp.add_line(line); |
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| 393 | } |
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| 394 | in.close(); |
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| 395 | |
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| 396 | |
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[2696] | 397 | // Read Modul Header from file $MZ_KPP_HOME/templates/module_header |
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| 398 | |
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| 399 | in.open("module_header"); |
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| 400 | if( !in ) { |
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| 401 | cout << "cannot open " << endl; my_abort("module_header"); |
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| 402 | } |
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| 403 | |
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| 404 | while ( 1 ) { |
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| 405 | getline (in, buf); |
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| 406 | if( in.eof() ) break; |
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| 407 | if( in.bad() ) my_abort("ERROR_READ_4"); |
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| 408 | line.set_line(buf); |
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| 409 | mz_kpp.add_line(line); |
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| 410 | } |
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| 411 | mz_kpp.add_line(" "); |
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| 412 | mz_kpp.add_line("! Variables used for vector mode "); |
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| 413 | mz_kpp.add_line(" "); |
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| 414 | if(kpp_switches.is_vector()) { |
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[3298] | 415 | mz_kpp.add_line(" logical,parameter :: L_VECTOR = .TRUE. "); |
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[2696] | 416 | } else { |
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[3298] | 417 | mz_kpp.add_line(" logical,parameter :: L_VECTOR = .FALSE. "); |
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[2696] | 418 | } |
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| 419 | // mz_pj_20070531+ |
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| 420 | sprintf(distr,"%i",kpp_switches.de_indexing()); |
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| 421 | diline = distr ; |
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[3298] | 422 | mz_kpp.add_line(" integer,parameter :: I_LU_DI = " + diline ); |
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[2696] | 423 | // mz_pj_20070531- |
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| 424 | |
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[3298] | 425 | mz_kpp.add_line(" integer,parameter :: VL_DIM = " |
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| 426 | + kpp_switches.get_vector_length() ); |
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| 427 | mz_kpp.add_line(" integer :: vl "); |
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[2696] | 428 | mz_kpp.add_line(" "); |
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[3298] | 429 | mz_kpp.add_line(" integer :: VL_glo "); |
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| 430 | mz_kpp.add_line(" integer :: is,ie "); |
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[2696] | 431 | mz_kpp.add_line(" "); |
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[3298] | 432 | mz_kpp.add_line(" "); |
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| 433 | mz_kpp.add_line(" integer, dimension(VL_dim) :: Kacc,Krej "); |
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| 434 | mz_kpp.add_line(" integer, dimension(VL_dim) :: IERRV "); |
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| 435 | mz_kpp.add_line(" logical :: data_loaded = .false. "); |
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| 436 | |
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[2696] | 437 | in.close(); |
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| 438 | |
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| 439 | return; |
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| 440 | } |
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| 441 | |
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| 442 | void create_kpp_module::write_module_file() { |
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| 443 | ofstream out; |
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| 444 | ofstream out_e5; |
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| 445 | |
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| 446 | string out_file = "kk_kpp.f90"; |
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| 447 | out.open(out_file.c_str(), ios::out); |
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| 448 | if( !out ) { |
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| 449 | cout << "cannot open " << endl; my_abort(out_file); |
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| 450 | } |
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| 451 | |
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| 452 | mz_kpp.write_file (out); |
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| 453 | |
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| 454 | out.close(); |
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| 455 | |
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| 456 | |
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| 457 | return; |
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| 458 | } |
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| 459 | |
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| 460 | void create_kpp_module::create_kpp_integrate() { |
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| 461 | fortran_file kppi; |
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| 462 | vector<Vvar>::iterator iv; |
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| 463 | string line; |
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| 464 | |
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| 465 | kppi.set_name("chem_gasphase_integrate"); |
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| 466 | |
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[3298] | 467 | kppi.add_line("SUBROUTINE chem_gasphase_integrate (time_step_len, conc, tempi, qvapi, fakti, photo, ierrf, xnacc, xnrej, istatus, l_debug, pe, icntrl_i, rcntrl_i ) "); |
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[2696] | 468 | kppi.add_line(" "); |
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| 469 | kppi.add_line(" IMPLICIT NONE "); |
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| 470 | kppi.add_line(" "); |
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| 471 | |
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[3298] | 472 | kppi.add_line(" REAL(dp), INTENT(IN) :: time_step_len "); |
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[2696] | 473 | kppi.add_line(" REAL(dp), DIMENSION(:,:), INTENT(INOUT) :: conc "); |
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[3298] | 474 | kppi.add_line(" REAL(dp), DIMENSION(:,:), INTENT(IN) :: photo "); |
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| 475 | kppi.add_line(" REAL(dp), DIMENSION(:), INTENT(IN) :: tempi "); |
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| 476 | kppi.add_line(" REAL(dp), DIMENSION(:), INTENT(IN) :: qvapi "); |
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| 477 | kppi.add_line(" REAL(dp), DIMENSION(:), INTENT(IN) :: fakti "); |
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| 478 | kppi.add_line(" INTEGER, INTENT(OUT), OPTIONAL :: ierrf(:) "); |
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| 479 | kppi.add_line(" INTEGER, INTENT(OUT), OPTIONAL :: xNacc(:) "); |
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| 480 | kppi.add_line(" INTEGER, INTENT(OUT), OPTIONAL :: xNrej(:) "); |
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| 481 | kppi.add_line(" INTEGER, INTENT(INOUT), OPTIONAL :: istatus(:) "); |
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| 482 | kppi.add_line(" INTEGER, INTENT(IN), OPTIONAL :: PE "); |
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| 483 | kppi.add_line(" LOGICAL, INTENT(IN), OPTIONAL :: l_debug "); |
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| 484 | kppi.add_line(" INTEGER, DIMENSION(nkppctrl),INTENT(IN), OPTIONAL :: icntrl_i "); |
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| 485 | kppi.add_line(" REAL(dp), DIMENSION(nkppctrl),INTENT(IN), OPTIONAL :: rcntrl_i "); |
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[2696] | 486 | kppi.add_line(" "); |
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| 487 | kppi.add_line(" INTEGER :: k ! loop variable "); |
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| 488 | kppi.add_line(" REAL(dp) :: dt "); |
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[3298] | 489 | kppi.add_line(" integer, dimension(20) :: istatus_u "); |
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| 490 | kppi.add_line(" integer :: ierr_u "); |
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| 491 | kppi.add_line(" integer :: istatf "); |
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| 492 | kppi.add_line(" integer :: vl_dim_lo "); |
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[2696] | 493 | kppi.add_line(" "); |
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| 494 | kppi.add_line(" "); |
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[3298] | 495 | kppi.add_line(" if (present (istatus) ) istatus = 0 "); |
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| 496 | kppi.add_line(" if (present (icntrl_i) ) icntrl = icntrl_i "); |
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| 497 | kppi.add_line(" if (present (rcntrl_i) ) rcntrl = rcntrl_i "); |
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[2696] | 498 | kppi.add_line(" "); |
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[3298] | 499 | kppi.add_line(" vl_glo = size(tempi,1) "); |
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| 500 | kppi.add_line(" "); |
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| 501 | kppi.add_line(" vl_dim_lo = VL_DIM "); |
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| 502 | kppi.add_line(" DO k=1,VL_glo,vl_dim_lo "); |
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[2696] | 503 | kppi.add_line(" is = k "); |
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[3298] | 504 | kppi.add_line(" ie = min(k+vl_dim_lo-1,VL_glo) "); |
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[2696] | 505 | kppi.add_line(" vl = ie-is+1 "); |
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| 506 | |
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| 507 | kppi.add_line(" "); |
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| 508 | if(kpp_switches.is_vector()) { |
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[3298] | 509 | kppi.add_line(" C(1:vl,:) = Conc(is:ie,:) "); |
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[2696] | 510 | } else { |
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[3298] | 511 | kppi.add_line(" C(:) = Conc(is,:) "); |
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[2696] | 512 | } |
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[3298] | 513 | |
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[2696] | 514 | kppi.add_line(" "); |
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| 515 | if(kpp_switches.is_vector()) { |
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[3298] | 516 | kppi.add_line(" temp(1:vl) = tempi(is:ie) "); |
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[2696] | 517 | } else { |
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[3298] | 518 | kppi.add_line(" temp = tempi(is) "); |
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[2696] | 519 | } |
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| 520 | kppi.add_line(" "); |
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| 521 | if(kpp_switches.is_vector()) { |
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[3298] | 522 | kppi.add_line(" qvap(1:vl) = qvapi(is:ie) "); |
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| 523 | } else { |
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| 524 | kppi.add_line(" qvap = qvapi(is) "); |
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| 525 | } |
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| 526 | kppi.add_line(" "); |
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| 527 | if(kpp_switches.is_vector()) { |
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| 528 | kppi.add_line(" fakt(1:vl) = fakti(is:ie) "); |
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| 529 | } else { |
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| 530 | kppi.add_line(" fakt = fakti(is) "); |
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| 531 | } |
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| 532 | |
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| 533 | kppi.add_line(" "); |
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| 534 | kppi.add_line(" CALL initialize "); |
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| 535 | |
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| 536 | kppi.add_line(" "); |
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| 537 | if(kpp_switches.is_vector()) { |
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[2696] | 538 | kppi.add_line(" phot(1:vl,:) = photo(is:ie,:) "); |
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| 539 | } else { |
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| 540 | kppi.add_line(" phot(:) = photo(is,:) "); |
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| 541 | } |
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| 542 | kppi.add_line(" "); |
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| 543 | kppi.add_line(" CALL update_rconst "); |
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| 544 | kppi.add_line(" "); |
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| 545 | kppi.add_line(" dt = time_step_len "); |
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| 546 | kppi.add_line(" "); |
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| 547 | kppi.add_line(" ! integrate from t=0 to t=dt "); |
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| 548 | kppi.add_line(" CALL integrate(0._dp, dt, icntrl, rcntrl, istatus_u = istatus_u, ierr_u=ierr_u)"); |
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| 549 | kppi.add_line(" "); |
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| 550 | kppi.add_line(" "); |
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| 551 | if(kpp_switches.is_vector()) { |
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[3298] | 552 | kppi.add_line(" Conc(is:ie,:) = C(1:VL,:) "); |
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[2696] | 553 | } else { |
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[3298] | 554 | kppi.add_line(" IF (PRESENT(l_debug) .AND. PRESENT(PE)) THEN "); |
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| 555 | kppi.add_line(" IF (l_debug) CALL error_output(Conc(is,:),ierr_u, PE) "); |
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| 556 | kppi.add_line(" ENDIF "); |
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| 557 | kppi.add_line(" "); |
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| 558 | kppi.add_line(" Conc(is,:) = C(:) "); |
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[2696] | 559 | } |
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| 560 | |
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| 561 | kppi.add_line(" "); |
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| 562 | kppi.add_line(" ! Return Diagnostic Information "); |
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| 563 | kppi.add_line(" "); |
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| 564 | if(kpp_switches.is_vector()) { |
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[3298] | 565 | kppi.add_line(" if(Present(ierrf)) ierrf(is:ie) = IERRV(1:VL) "); |
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| 566 | kppi.add_line(" if(Present(xNacc)) xNacc(is:ie) = Kacc(1:VL) "); |
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| 567 | kppi.add_line(" if(Present(xNrej)) xNrej(is:ie) = Krej(1:VL) "); |
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[2696] | 568 | } else { |
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[3298] | 569 | kppi.add_line(" if(Present(ierrf)) ierrf(is) = IERR_U "); |
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| 570 | kppi.add_line(" if(Present(xNacc)) xNacc(is) = istatus_u(4) "); |
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| 571 | kppi.add_line(" if(Present(xNrej)) xNrej(is) = istatus_u(5) "); |
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[2696] | 572 | } |
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| 573 | kppi.add_line(" "); |
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[3298] | 574 | kppi.add_line(" if (present (istatus) ) then "); |
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[2696] | 575 | if(kpp_switches.is_vector()) { |
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[3298] | 576 | kppi.add_line(" istatus(4) = istatus(4) + sum(Kacc(1:VL)) "); |
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| 577 | kppi.add_line(" istatus(5) = istatus(5) + sum(Krej(1:VL)) "); |
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[2696] | 578 | kppi.add_line(" istatus(3) = istatus(4) + istatus(5) "); |
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| 579 | kppi.add_line(" istatus(6) = istatus(6) + istatus_u(6) "); |
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| 580 | kppi.add_line(" istatus(7) = istatus(7) + istatus_u(7) "); |
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| 581 | } else { |
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| 582 | kppi.add_line(" istatus(1:8) = istatus(1:8) + istatus_u(1:8) "); |
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| 583 | } |
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[3298] | 584 | kppi.add_line(" end if "); |
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[2696] | 585 | kppi.add_line(" "); |
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| 586 | kppi.add_line(" END DO "); |
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| 587 | kppi.add_line(" "); |
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| 588 | |
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| 589 | kppi.add_line(" "); |
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| 590 | kppi.add_line("! Deallocate input arrays "); |
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| 591 | kppi.add_line(" "); |
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| 592 | for(iv=Vvar_list.begin();iv!=Vvar_list.end();iv++) { |
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[3298] | 593 | // kppi.add_line(" if (allocated("+ iv->name +")) deallocate("+ iv->name +" ) "); |
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[2696] | 594 | } |
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| 595 | |
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| 596 | kppi.add_line(" "); |
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| 597 | kppi.add_line(" data_loaded = .false. "); |
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| 598 | kppi.add_line(" "); |
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[3298] | 599 | kppi.add_line(" return "); |
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[2696] | 600 | kppi.add_line("END SUBROUTINE chem_gasphase_integrate "); |
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| 601 | |
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| 602 | // e5_subroutines.push_back(kppi); |
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| 603 | kpp_subroutines.push_back(kppi); |
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| 604 | |
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| 605 | return; |
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| 606 | } |
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| 607 | |
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