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link管理  ›  PhreeqcRM: PhreeqcRM.h Source File
const string vector
https://water.usgs.gov/water-resources/software/PHREEQC/documentation/phreeqcrm-html/_phreeqc_r_m_8h_source.html
严肃的枕头
11 月前
Go to the documentation of this file.
1
4 #if !defined(PHREEQCRM_H_INCLUDED)
5 #define PHREEQCRM_H_INCLUDED
6 #ifdef USE_MPI
7 #include "mpi.h"
8 #define MP_TYPE MPI_Comm
9 #else
10 #define MP_TYPE int
11 #endif
12 class IPhreeqcPhast;
14 class cxxStorageBin;
15 //class cxxNameDouble;
16 #include "NameDouble.h"
17 class cxxSolution;
18 class PHRQ_io;
19 #include <vector>
20 #include <list>
21 #include <set>
22 #include <map>
23 #include <string>
25 #if defined(_WINDLL)
26 #define IRM_DLL_EXPORT __declspec(dllexport)
27 #else
28 #define IRM_DLL_EXPORT
29 #endif
31 class PHRQ_io;
32 class IPhreeqc;
39 class IRM_DLL_EXPORT PhreeqcRMStop : public std::exception
40 {
41 public :
42 const char *what() const throw () { return "Failure in PhreeqcRM\n" ;}
43 };
47 #include " IrmResult.h "
48 enum {
49 METHOD_CREATEMAPPING,
50 METHOD_DUMPMODULE,
51 METHOD_FINDCOMPONENTS,
52 METHOD_GETCONCENTRATIONS,
53 METHOD_GETDENSITY,
54 METHOD_GETERRORSTRING,
55 METHOD_GETGASCOMPMOLES,
56 METHOD_GETGASCOMPPRESSURES,
57 METHOD_GETGASCOMPPHI,
58 METHOD_GETGASPHASEVOLUME,
59 METHOD_GETPRESSURE,
60 METHOD_GETSATURATION,
61 METHOD_GETSELECTEDOUTPUT,
62 METHOD_GETSOLUTIONVOLUME,
63 METHOD_GETSPECIESCONCENTRATIONS,
64 METHOD_GETSPECIESLOG10GAMMAS,
65 METHOD_GETSPECIESLOG10MOLALITIES,
66 METHOD_GETTEMPERATURE,
67 METHOD_INITIALPHREEQC2MODULE,
68 METHOD_INITIALPHREEQCCELL2MODULE,
69 METHOD_LOADDATABASE,
70 METHOD_MPIWORKERBREAK,
71 METHOD_RUNCELLS,
72 METHOD_RUNFILE,
73 METHOD_RUNSTRING,
74 METHOD_SETCOMPONENTH2O,
75 METHOD_SETCONCENTRATIONS,
76 METHOD_SETDENSITY,
77 METHOD_SETERRORHANDLERMODE,
78 METHOD_SETFILEPREFIX,
79 METHOD_SETGASCOMPMOLES,
80 METHOD_SETGASPHASEVOLUME,
81 METHOD_SETPARTITIONUZSOLIDS,
82 METHOD_SETPOROSITY,
83 METHOD_SETPRESSURE,
84 METHOD_SETPRINTCHEMISTRYON,
85 METHOD_SETPRINTCHEMISTRYMASK,
86 METHOD_SETREBALANCEBYCELL,
87 METHOD_SETREBALANCEFRACTION,
88 METHOD_SETREPRESENTATIVEVOLUME,
89 METHOD_SETSATURATION,
90 METHOD_SETSELECTEDOUTPUTON,
91 METHOD_SETSPECIESSAVEON,
92 METHOD_SETTEMPERATURE,
93 METHOD_SETTIME,
94 METHOD_SETTIMECONVERSION,
95 METHOD_SETTIMESTEP,
96 METHOD_SETUNITSEXCHANGE,
97 METHOD_SETUNITSGASPHASE,
98 METHOD_SETUNITSKINETICS,
99 METHOD_SETUNITSPPASSEMBLAGE,
100 METHOD_SETUNITSSOLUTION,
101 METHOD_SETUNITSSSASSEMBLAGE,
102 METHOD_SETUNITSSURFACE,
103 METHOD_SPECIESCONCENTRATIONS2MODULE,
104 METHOD_STATESAVE,
105 METHOD_STATEAPPLY,
106 METHOD_STATEDELETE,
107 METHOD_USESOLUTIONDENSITYVOLUME
108 } /* MPI_METHOD */ ;
130 class IRM_DLL_EXPORT PhreeqcRM
131 {
132 public :
133 static void CleanupReactionModuleInstances( void );
134 static int CreateReactionModule( int nxyz, MP_TYPE nthreads);
135 static IRM_RESULT DestroyReactionModule( int n);
136 static PhreeqcRM * GetInstance( int n);
178 PhreeqcRM ( int nxyz, MP_TYPE thread_count_or_communicator, PHRQ_io * io=NULL);
179 ~ PhreeqcRM ( void );
195 IRM_RESULT CloseFiles( void );
242 IPhreeqc * Concentrations2Utility(std::vector<double> &c,
243 std::vector<double> tc, std::vector<double> p_atm);
279 IRM_RESULT CreateMapping(std::vector<int> &grid2chem);
313 void DecodeError( int result);
335 IRM_RESULT DumpModule( bool dump_on, bool append = false );
358 void ErrorHandler( int result, const std::string &e_string);
375 void ErrorMessage( const std::string &error_string, bool prepend = true );
455 int FindComponents();
481 const std::vector < std::vector <int> > & GetBackwardMapping ( void ) { return this->backward_mapping;}
504 int GetChemistryCellCount ( void ) const { return this->count_chemistry;}
524 int GetComponentCount ( void ) const { return ( int ) this->components.size();}
549 const std::vector<std::string> & GetComponents ( void ) const { return this->components;}
589 IRM_RESULT GetConcentrations(std::vector<double> &c);
607 std::string GetDatabaseFileName ( void ) { return this->database_file_name;}
632 IRM_RESULT GetDensity(std::vector<double> & density);
668 const std::vector < int> & GetEndCell ( void ) const { return this->end_cell;}
698 const std::vector<std::string> & GetEquilibriumPhases ( void ) const { return this->EquilibriumPhasesList; }
726 int GetEquilibriumPhasesCount ( void ) const { return ( int ) this->EquilibriumPhasesList.size(); }
749 int GetErrorHandlerMode ( void ) { return this->error_handler_mode;}
768 std::string GetErrorString( void );
805 const std::vector<std::string> & GetExchangeNames ( void ) const { return this->ExchangeNamesList; }
840 const std::vector<std::string> & GetExchangeSpecies ( void ) const { return this->ExchangeSpeciesNamesList; }
872 int GetExchangeSpeciesCount ( void ) const { return ( int ) this->ExchangeSpeciesNamesList.size(); }
892 std::string GetFilePrefix ( void ) { return this->file_prefix;}
913 const std::vector < int > & GetForwardMapping ( void ) { return this->forward_mapping_root;}
944 const std::vector<std::string> & GetGasComponents ( void ) const { return this->GasComponentsList; }
972 int GetGasComponentsCount ( void ) const { return ( int ) this->GasComponentsList.size(); }
1006 IRM_RESULT GetGasCompMoles(std::vector<double>& gas_moles);
1040 IRM_RESULT GetGasCompPressures(std::vector<double>& gas_pressure);
1075 IRM_RESULT GetGasCompPhi(std::vector<double>& gas_phi);
1108 IRM_RESULT GetGasPhaseVolume(std::vector<double>& gas_volume);
1136 const std::vector < double > & GetGfw ( void ) { return this->gfw;}
1158 int GetGridCellCount ( void ) { return this->nxyz;}
1185 IPhreeqc * GetIPhreeqcPointer( int i);
1216 const std::vector<std::string> & GetKineticReactions ( void ) const { return this->KineticReactionsList; }
1244 int GetKineticReactionsCount ( void ) const { return ( int ) this->KineticReactionsList.size(); }
1270 int GetMpiMyself ( void ) const { return this->mpi_myself;}
1296 int GetMpiTasks ( void ) const { return this->mpi_tasks;}
1334 int GetNthSelectedOutputUserNumber( int n);
1367 bool GetPartitionUZSolids ( void ) const { return this->partition_uz_solids;}
1368 #ifdef USE_RV
1389 std::vector<double> & GetPoreVolume( void ) { return this->pore_volume;}
1390 #endif
1412 const std::vector<double> & GetPressure( void );
1433 const std::vector<int> & GetPrintChemistryMask ( void ) { return this->print_chem_mask_root;}
1462 const std::vector <bool> & GetPrintChemistryOn ( void ) const { return this->print_chemistry_on;}
1486 bool GetRebalanceByCell ( void ) const { return this->rebalance_by_cell;}
1511 double GetRebalanceFraction ( void ) const { return this->rebalance_fraction;}
1542 IRM_RESULT GetSaturation(std::vector<double> & sat);
1574 IRM_RESULT GetSelectedOutput(std::vector<double> &so);
1613 int GetSelectedOutputColumnCount( void );
1640 int GetSelectedOutputCount( void );
1677 IRM_RESULT GetSelectedOutputHeading( int icol, std::string &heading);
1696 bool GetSelectedOutputOn ( void ) { return this->selected_output_on;}
1736 int GetSelectedOutputRowCount( void );
1764 int GetSICount ( void ) const { return ( int ) this->SINamesList.size(); }
1798 const std::vector<std::string> & GetSINames ( void ) const { return this->SINamesList; }
1835 const std::vector<std::string> & GetSolidSolutionComponents ( void ) const { return this->SolidSolutionComponentsList; }
1868 int GetSolidSolutionComponentsCount ( void ) const { return ( int ) this->SolidSolutionComponentsList.size(); }
1906 const std::vector<std::string> & GetSolidSolutionNames ( void ) const { return this->SolidSolutionNamesList; }
1928 const std::vector<double> & GetSolutionVolume( void );
1974 IRM_RESULT GetSpeciesConcentrations(std::vector<double> & species_conc);
2006 int GetSpeciesCount ( void ) { return ( int ) this->species_names.size();}
2041 const std::vector<double> & GetSpeciesD25 ( void ) { return this->species_d_25;}
2083 IRM_RESULT GetSpeciesLog10Gammas(std::vector<double> & species_log10gammas);
2125 IRM_RESULT GetSpeciesLog10Molalities(std::vector<double>& species_log10molalities);
2160 const std::vector<std::string> & GetSpeciesNames ( void ) { return this->species_names;}
2198 bool GetSpeciesSaveOn ( void ) { return this->species_save_on;}
2249 const std::vector<cxxNameDouble> & GetSpeciesStoichiometry ( void ) { return this->species_stoichiometry;}
2281 const std::vector<double> & GetSpeciesZ ( void ) { return this->species_z;}
2316 const std::vector < int> & GetStartCell ( void ) const { return this->start_cell;}
2354 const std::vector<std::string> & GetSurfaceNames ( void ) const { return this->SurfaceNamesList; }
2391 const std::vector<std::string> & GetSurfaceSpecies ( void ) const { return this->SurfaceSpeciesNamesList; }
2425 int GetSurfaceSpeciesCount ( void ) const { return ( int ) this->SurfaceSpeciesNamesList.size(); }
2465 const std::vector<std::string> & GetSurfaceTypes ( void ) const { return this->SurfaceTypesList; }
2487 //const std::vector<double> & GetTemperature(void) {return this->tempc;}
2488 const std::vector<double> & GetTemperature( void );
2509 int GetThreadCount () { return this->nthreads;}
2532 double GetTime ( void ) const { return this->time;}
2557 double GetTimeConversion ( void ) { return this->time_conversion;}
2581 double GetTimeStep ( void ) { return this->time_step;}
2606 int GetUnitsExchange ( void ) { return this->units_Exchange;}
2631 int GetUnitsGasPhase ( void ) { return this->units_GasPhase;}
2656 int GetUnitsKinetics ( void ) { return this->units_Kinetics;}
2681 int GetUnitsPPassemblage ( void ) { return this->units_PPassemblage;}
2735 int GetUnitsSolution ( void ) { return this->units_Solution;}
2760 int GetUnitsSSassemblage ( void ) { return this->units_SSassemblage;}
2785 int GetUnitsSurface ( void ) { return this->units_Surface;}
2808 const std::vector<IPhreeqcPhast *> & GetWorkers () { return this->workers;}
2836 IRM_RESULT InitialPhreeqc2Concentrations(
2837 std::vector < double > & destination_c,
2838 std::vector < int > & boundary_solution1);
2877 IRM_RESULT InitialPhreeqc2Concentrations(
2878 std::vector < double > & destination_c,
2879 std::vector < int > & boundary_solution1,
2880 std::vector < int > & boundary_solution2,
2881 std::vector < double > & fraction1);
2922 IRM_RESULT InitialPhreeqc2Module(std::vector < int > & initial_conditions1);
2985 IRM_RESULT InitialPhreeqc2Module(
2986 std::vector < int > & initial_conditions1,
2987 std::vector < int > & initial_conditions2,
2988 std::vector < double > & fraction1);
3018 IRM_RESULT InitialPhreeqc2SpeciesConcentrations(
3019 std::vector < double > & destination_c,
3020 std::vector < int > & boundary_solution1);
3060 IRM_RESULT InitialPhreeqc2SpeciesConcentrations(
3061 std::vector < double > & destination_c,
3062 std::vector < int > & boundary_solution1,
3063 std::vector < int > & boundary_solution2,
3064 std::vector < double > & fraction1);
3091 IRM_RESULT InitialPhreeqcCell2Module( int n, const std::vector<int> &cell_numbers);
3108 IRM_RESULT LoadDatabase( const std::string &database);
3127 void LogMessage( const std::string &str);
3142 int MpiAbort();
3188 IRM_RESULT MpiWorker();
3210 IRM_RESULT MpiWorkerBreak();
3229 IRM_RESULT OpenFiles( void );
3255 void OutputMessage( const std::string &str);
3288 IRM_RESULT RunCells( void );
3309 IRM_RESULT ReturnHandler( IRM_RESULT result, const std::string &e_string);
3334 IRM_RESULT RunFile( bool workers, bool initial_phreeqc, bool utility, const std::string & chemistry_name);
3361 IRM_RESULT RunString( bool workers, bool initial_phreeqc, bool utility, const std::string & input_string);
3384 void ScreenMessage( const std::string &str);
3413 IRM_RESULT SetComponentH2O( bool tf);
3451 IRM_RESULT SetConcentrations( const std::vector<double> &c);
3483 IRM_RESULT SetCurrentSelectedOutputUserNumber( int n_user);
3508 IRM_RESULT SetDensity( const std::vector<double> &density);
3528 IRM_RESULT SetDumpFileName( const std::string & dump_name);
3549 IRM_RESULT SetErrorHandlerMode( int mode);
3569 IRM_RESULT SetErrorOn( bool tf);
3588 IRM_RESULT SetFilePrefix( const std::string & prefix);
3625 IRM_RESULT SetGasCompMoles( const std::vector<double>& gas_moles);
3664 IRM_RESULT SetGasPhaseVolume( const std::vector<double>& gas_volume);
3761 IRM_RESULT SetMpiWorkerCallbackC( int (*fcn)( int *method, void * cookie));
3832 IRM_RESULT SetMpiWorkerCallbackCookie( void * cookie);
3837 IRM_RESULT SetMpiWorkerCallbackFortran( int (*fcn)( int *method));
3873 IRM_RESULT SetPartitionUZSolids( bool tf);
3896 IRM_RESULT SetPorosity( const std::vector<double> &por);
3918 IRM_RESULT SetPressure( const std::vector<double> &p);
3945 IRM_RESULT SetPrintChemistryMask(std::vector<int> & cell_mask);
3980 IRM_RESULT SetPrintChemistryOn( bool workers, bool initial_phreeqc, bool utility);
4005 IRM_RESULT SetRebalanceByCell( bool tf);
4034 IRM_RESULT SetRebalanceFraction( double f);
4066 IRM_RESULT SetRepresentativeVolume( const std::vector<double> &rv);
4095 IRM_RESULT SetSaturation( const std::vector<double> &sat);
4115 IRM_RESULT SetScreenOn( bool tf);
4137 IRM_RESULT SetSelectedOutputOn( bool tf);
4173 IRM_RESULT SetSpeciesSaveOn( bool save_on);
4199 IRM_RESULT SetTemperature( const std::vector<double> &t);
4217 IRM_RESULT SetTime( double time);
4236 IRM_RESULT SetTimeConversion( double conv_factor);
4256 IRM_RESULT SetTimeStep( double time_step);
4289 IRM_RESULT SetUnitsExchange( int option);
4323 IRM_RESULT SetUnitsGasPhase( int option);
4371 IRM_RESULT SetUnitsKinetics( int option);
4404 IRM_RESULT SetUnitsPPassemblage( int option);
4456 IRM_RESULT SetUnitsSolution( int option);
4489 IRM_RESULT SetUnitsSSassemblage( int option);
4522 IRM_RESULT SetUnitsSurface( int option);
4570 IRM_RESULT SpeciesConcentrations2Module(std::vector<double> & species_conc);
4601 IRM_RESULT StateSave( int istate);
4631 IRM_RESULT StateApply( int istate);
4653 IRM_RESULT StateDelete( int istate);
4689 void UseSolutionDensityVolume( bool tf);
4706 void WarningMessage( const std::string &warnstr);
4708 // Utilities
4709 static std::string Char2TrimString( const char * str, size_t l = 0);
4710 static bool FileExists( const std::string &name);
4711 static void FileRename( const std::string &temp_name, const std::string &name,
4712 const std::string &backup_name);
4713 static IRM_RESULT Int2IrmResult( int r, bool positive_ok);
4714 protected :
4715 IRM_RESULT CellInitialize(
4716 int i,
4717 int n_user_new,
4718 int *initial_conditions1,
4719 int *initial_conditions2,
4720 double *fraction1,
4721 std::set<std::string> &error_set);
4722 IRM_RESULT CheckCells();
4723 int CheckSelectedOutput();
4724 //void Collapse2Nchem(double *d_in, double *d_out);
4725 //void Collapse2Nchem(int *i_in, int *i_out);
4726 IPhreeqc * Concentrations2UtilityH2O(std::vector<double> &c_in,
4727 std::vector<double> &t_in, std::vector<double> &p_in);
4728 IPhreeqc * Concentrations2UtilityNoH2O(std::vector<double> &c_in,
4729 std::vector<double> &t_in, std::vector<double> &p_in);
4730 void Concentrations2Solutions( int n, std::vector<double> &c);
4731 void Concentrations2SolutionsH2O( int n, std::vector<double> &c);
4732 void Concentrations2SolutionsNoH2O( int n, std::vector<double> &c);
4733 void cxxSolution2concentration(cxxSolution * cxxsoln_ptr, std::vector<double> & d, double v, double dens);
4734 void cxxSolution2concentrationH2O(cxxSolution * cxxsoln_ptr, std::vector<double> & d, double v, double dens);
4735 void cxxSolution2concentrationNoH2O(cxxSolution * cxxsoln_ptr, std::vector<double> & d, double v, double dens);
4736 void GatherNchem(std::vector<double> &source, std::vector<double> &destination);
4737 cxxStorageBin & Get_phreeqc_bin( void ) { return *this->phreeqc_bin;}
4738 IRM_RESULT HandleErrorsInternal(std::vector< int > & r);
4739 void PartitionUZ( int n, int iphrq, int ihst, double new_frac);
4740 void RebalanceLoad( void );
4741 void RebalanceLoadPerCell( void );
4742 IRM_RESULT RunCellsThread( int i);
4743 IRM_RESULT RunFileThread( int n);
4744 IRM_RESULT RunStringThread( int n, std::string & input);
4745 IRM_RESULT RunCellsThreadNoPrint( int n);
4746 void Scale_solids( int n, int iphrq, double frac);
4747 void ScatterNchem( double *d_array);
4748 void ScatterNchem( int *i_array);
4749 void ScatterNchem(std::vector<double> &source, std::vector<double> &destination);
4750 void ScatterNchem(std::vector<int> &source, std::vector<int> &destination);
4751 IRM_RESULT SetChemistryFileName( const char * prefix = NULL);
4752 IRM_RESULT SetDatabaseFileName( const char * db = NULL);
4753 void SetEndCells( void );
4754 void SetEndCellsHeterogeneous( void );
4755 double TimeStandardTask( void );
4756 IRM_RESULT TransferCells(cxxStorageBin &t_bin, int old, int nnew);
4757 IRM_RESULT TransferCellsUZ(std::ostringstream &raw_stream, int old, int nnew);
4759 private :
4760 //IRM_RESULT SetGeneric(std::vector<double> &destination, int newSize, const std::vector<double> &origin, int mpiMethod, const std::string &name, const double newValue = 0.0);
4761 IRM_RESULT SetGeneric( const std::vector<double> &source, std::vector<double> &destination_root, std::vector<double> &destination_worker, int mpiMethod, const std::string &name);
4762 protected :
4764 #if defined(_MSC_VER)
4765 /* disable warning C4251: 'identifier' : class 'type' needs to have dll-interface to be used by clients of class 'type2' */
4766 #pragma warning(disable:4251)
4767 #endif
4769 bool component_h2o; // true: use H2O, excess H, excess O, and charge;
4770 // false total H, total O, and charge
4771 std::string database_file_name;
4772 std::string chemistry_file_name;
4773 std::string dump_file_name;
4774 std::string file_prefix;
4775 cxxStorageBin * phreeqc_bin;
4776 int mpi_myself;
4777 int mpi_tasks;
4778 std::vector <std::string> components; // list of components to be transported
4779 std::vector <double> gfw; // gram formula weights converting mass to moles (1 for each component)
4780 double gfw_water; // gfw of water
4781 bool partition_uz_solids;
4782 int nxyz; // number of nodes
4783 int count_chemistry; // number of cells for chemistry
4784 double time; // time from transport, sec
4785 double time_step; // time step from transport, sec
4786 double time_conversion; // time conversion factor, multiply to convert to preferred time unit for output
4787 std::vector <double> old_saturation_root; // saturation fraction from previous step
4788 std::vector <double> old_saturation_worker;
4789 std::vector<double> saturation_root; // nxyz saturation fraction
4790 std::vector<double> saturation_worker; // nchem on workers saturation fraction
4791 std::vector<double> pressure_root; // nxyz on root current pressure
4792 std::vector<double> pressure_worker; // nchem on workers current pressure
4793 std::vector<double> rv_root; // nxyz on root representative volume
4794 std::vector<double> rv_worker; // nchem on workers representative volume
4795 std::vector<double> porosity_root; // nxyz porosity
4796 std::vector<double> porosity_worker; // nchem on workers porosity
4797 std::vector<double> tempc_root; // nxyz on root temperature Celsius
4798 std::vector<double> tempc_worker; // nchem on workers temperature Celsius
4799 std::vector<double> density_root; // nxyz density
4800 std::vector<double> density_worker; // nchem on workers density
4801 std::vector<double> solution_volume_root; // nxyz on root solution volume
4802 std::vector<double> solution_volume_worker; // nchem on workers solution_volume
4803 std::vector<int> print_chem_mask_root; // nxyz print flags for output file
4804 std::vector<int> print_chem_mask_worker; // nchem print flags for output file
4805 bool rebalance_by_cell; // rebalance method 0 std, 1 by_cell
4806 double rebalance_fraction; // parameter for rebalancing process load for parallel
4807 int units_Solution; // 1 mg/L, 2 mol/L, 3 kg/kgs
4808 int units_PPassemblage; // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
4809 int units_Exchange; // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
4810 int units_Surface; // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
4811 int units_GasPhase; // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
4812 int units_SSassemblage; // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
4813 int units_Kinetics; // 0, mol/L cell; 1, mol/L water; 2 mol/L rock
4814 std::vector <int> forward_mapping_root; // mapping from nxyz cells to count_chem chemistry cells
4815 std::vector <std::vector <int> > backward_mapping; // mapping from count_chem chemistry cells to nxyz cells
4816 bool use_solution_density_volume;
4818 // print flags
4819 std::vector<bool> print_chemistry_on; // print flag for chemistry output file
4820 bool selected_output_on; // create selected output
4822 int error_count;
4823 int error_handler_mode; // 0, return code; 1, throw; 2 exit;
4824 bool need_error_check;
4825 std::string phreeqcrm_error_string;
4827 // threading
4828 int nthreads;
4829 std::vector<IPhreeqcPhast *> workers;
4830 std::vector<int> start_cell;
4831 std::vector<int> end_cell;
4832 PHRQ_io *phreeqcrm_io;
4833 bool delete_phreeqcrm_io;
4835 // mpi
4836 #ifdef USE_MPI
4837 MPI_Comm phreeqcrm_comm; // MPI communicator
4838 #endif
4839 int (*mpi_worker_callback_fortran) ( int *method);
4840 int (*mpi_worker_callback_c) ( int *method, void *cookie);
4841 void *mpi_worker_callback_cookie;
4843 // mcd
4844 bool species_save_on;
4845 std::vector <std::string> species_names;
4846 std::vector <double> species_z;
4847 std::vector <double> species_d_25;
4848 std::vector <cxxNameDouble> species_stoichiometry;
4849 std::map<int, int> s_num2rm_species_num;
4850 std::vector<double> standard_task_vector; // root only
4852 // reactant lists
4853 std::vector <std::string> ExchangeSpeciesNamesList;
4854 std::vector <std::string> ExchangeNamesList;
4855 std::vector <std::string> SurfaceSpeciesNamesList;
4856 std::vector <std::string> SurfaceTypesList;
4857 std::vector <std::string> SurfaceNamesList;
4859 std::vector <std::string> EquilibriumPhasesList;
4860 std::vector <std::string> GasComponentsList;
4861 std::vector <std::string> KineticReactionsList;
4862 std::vector <std::string> SolidSolutionComponentsList;
4863 std::vector <std::string> SolidSolutionNamesList;
4864 std::vector <std::string> SINamesList;
4866 private :
4867 //friend class RM_interface;
4868 static std::map<size_t, PhreeqcRM*> Instances;
4869 static size_t InstancesIndex;
4871 #if defined(_MSC_VER)
4872 /* reset warning C4251 */
4873 #pragma warning(default:4251)
4874 #endif
4876 };
4877 #endif // !defined(PHREEQCRM_H_INCLUDED)
PhreeqcRM::GetUnitsExchange
int GetUnitsExchange(void)
Definition: PhreeqcRM.h:2606
PhreeqcRM::GetBackwardMapping
const std::vector< std::vector< int > > & GetBackwardMapping(void)
Definition: PhreeqcRM.h:481
PhreeqcRM::GetUnitsGasPhase
int GetUnitsGasPhase(void)
Definition: PhreeqcRM.h:2631
PhreeqcRM::GetUnitsSurface
int GetUnitsSurface(void)
Definition: PhreeqcRM.h:2785
PhreeqcRM::GetSICount
int GetSICount(void) const
Definition: PhreeqcRM.h:1764
PhreeqcRM::GetGridCellCount
int GetGridCellCount(void)
Definition: PhreeqcRM.h:1158
PhreeqcRM::GetFilePrefix
std::string GetFilePrefix(void)
Definition: PhreeqcRM.h:892
PhreeqcRM::GetChemistryCellCount
int GetChemistryCellCount(void) const
Definition: PhreeqcRM.h:504
PhreeqcRM::GetUnitsSolution
int GetUnitsSolution(void)
Definition: PhreeqcRM.h:2735
PhreeqcRM::GetSurfaceSpeciesCount
int GetSurfaceSpeciesCount(void) const
Definition: PhreeqcRM.h:2425
PhreeqcRM::GetSpeciesZ
const std::vector< double > & GetSpeciesZ(void)
Definition: PhreeqcRM.h:2281
PhreeqcRM::GetSurfaceSpecies
const std::vector< std::string > & GetSurfaceSpecies(void) const
Definition: PhreeqcRM.h:2391
PhreeqcRM::GetSelectedOutputOn
bool GetSelectedOutputOn(void)
Definition: PhreeqcRM.h:1696
PhreeqcRM::GetSpeciesNames
const std::vector< std::string > & GetSpeciesNames(void)
Definition: PhreeqcRM.h:2160
PhreeqcRM::GetSurfaceNames
const std::vector< std::string > & GetSurfaceNames(void) const
Definition: PhreeqcRM.h:2354
PhreeqcRM
Geochemical reaction module.
Definition: PhreeqcRM.h:130
PhreeqcRM::GetDatabaseFileName
std::string GetDatabaseFileName(void)
Definition: PhreeqcRM.h:607
PhreeqcRM::GetSolidSolutionComponents
const std::vector< std::string > & GetSolidSolutionComponents(void) const
Definition: PhreeqcRM.h:1835
PhreeqcRM::GetUnitsSSassemblage
int GetUnitsSSassemblage(void)
Definition: PhreeqcRM.h:2760
PhreeqcRM::GetTimeStep
double GetTimeStep(void)
Definition: PhreeqcRM.h:2581
PhreeqcRM::GetErrorHandlerMode
int GetErrorHandlerMode(void)
Definition: PhreeqcRM.h:749
PhreeqcRM::GetSpeciesCount
int GetSpeciesCount(void)
Definition: PhreeqcRM.h:2006
PhreeqcRM::GetForwardMapping
const std::vector< int > & GetForwardMapping(void)
Definition: PhreeqcRM.h:913
PhreeqcRM::GetSolidSolutionNames
const std::vector< std::string > & GetSolidSolutionNames(void) const
Definition: PhreeqcRM.h:1906
PhreeqcRM::GetStartCell
const std::vector< int > & GetStartCell(void) const
Definition: PhreeqcRM.h:2316
PhreeqcRM::GetKineticReactions
const std::vector< std::string > & GetKineticReactions(void) const
Definition: PhreeqcRM.h:1216
PhreeqcRM::GetEquilibriumPhases
const std::vector< std::string > & GetEquilibriumPhases(void) const
Definition: PhreeqcRM.h:698
PhreeqcRM::GetRebalanceFraction
double GetRebalanceFraction(void) const
Definition: PhreeqcRM.h:1511
PhreeqcRMStop
This class is derived from std::exception and is thrown when an unrecoverable error has occurred...
Definition: PhreeqcRM.h:39
PhreeqcRM::GetKineticReactionsCount
int GetKineticReactionsCount(void) const
Definition: PhreeqcRM.h:1244
PhreeqcRM::GetSpeciesD25
const std::vector< double > & GetSpeciesD25(void)
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PhreeqcRM::GetGasComponentsCount
int GetGasComponentsCount(void) const
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PhreeqcRM::GetPrintChemistryMask
const std::vector< int > & GetPrintChemistryMask(void)
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PhreeqcRM::GetExchangeSpecies
const std::vector< std::string > & GetExchangeSpecies(void) const
Definition: PhreeqcRM.h:840
PhreeqcRM::GetSolidSolutionComponentsCount
int GetSolidSolutionComponentsCount(void) const
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PhreeqcRM::GetMpiMyself
int GetMpiMyself(void) const
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PhreeqcRM::GetEquilibriumPhasesCount
int GetEquilibriumPhasesCount(void) const
Definition: PhreeqcRM.h:726
PhreeqcRM::GetSpeciesSaveOn
bool GetSpeciesSaveOn(void)
Definition: PhreeqcRM.h:2198
PhreeqcRM::GetGfw
const std::vector< double > & GetGfw(void)
Definition: PhreeqcRM.h:1136
PhreeqcRM::GetTime
double GetTime(void) const
Definition: PhreeqcRM.h:2532
IRM_RESULT
IRM_RESULT
Enumeration for PhreeqcRM function return codes.
Definition: IrmResult.h:8
PhreeqcRM::GetEndCell
const std::vector< int > & GetEndCell(void) const
Definition: PhreeqcRM.h:668
PhreeqcRM::GetSurfaceTypes
const std::vector< std::string > & GetSurfaceTypes(void) const
Definition: PhreeqcRM.h:2465
PhreeqcRM::GetGasComponents
const std::vector< std::string > & GetGasComponents(void) const
Definition: PhreeqcRM.h:944
PhreeqcRM::GetComponents
const std::vector< std::string > & GetComponents(void) const
Definition: PhreeqcRM.h:549
PhreeqcRM::GetExchangeSpeciesCount
int GetExchangeSpeciesCount(void) const
Definition: PhreeqcRM.h:872
PhreeqcRM::GetComponentCount
int GetComponentCount(void) const
Definition: PhreeqcRM.h:524
PhreeqcRM::GetUnitsPPassemblage
int GetUnitsPPassemblage(void)
Definition: PhreeqcRM.h:2681
PhreeqcRM::GetSINames
const std::vector< std::string > & GetSINames(void) const
Definition: PhreeqcRM.h:1798
PhreeqcRM::GetTimeConversion
double GetTimeConversion(void)
Definition: PhreeqcRM.h:2557
IrmResult.h
Enumeration used to return error codes.
PhreeqcRM::GetRebalanceByCell
bool GetRebalanceByCell(void) const
Definition: PhreeqcRM.h:1486
PhreeqcRM::GetPrintChemistryOn
const std::vector< bool > & GetPrintChemistryOn(void) const
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PhreeqcRM::GetWorkers
const std::vector< IPhreeqcPhast * > & GetWorkers()
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PhreeqcRM::GetThreadCount
int GetThreadCount()
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PhreeqcRM::GetSpeciesStoichiometry
const std::vector< cxxNameDouble > & GetSpeciesStoichiometry(void)
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PhreeqcRM::GetMpiTasks
int GetMpiTasks(void) const
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PhreeqcRM::GetExchangeNames
const std::vector< std::string > & GetExchangeNames(void) const
Definition: PhreeqcRM.h:805
PhreeqcRM::GetUnitsKinetics
int GetUnitsKinetics(void)
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PhreeqcRM::GetPartitionUZSolids
bool GetPartitionUZSolids(void) const
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