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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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694c07488e
The formula was not correct when converted to a phreeqcpp class, only the last instance of an element was kept and the rest were lost. Modified NameDouble to accumulate the sum of coefficients for each element when converting from a PHREEQC structure. The order of the kinetics components was not maintained when converted to a phreeqcpp class. Components were in alphabetical order. This posed a problem with get and put statements because the gets could end up before the puts. Changed from map of components to list of components, which should maintain the order correctly. Problems with modify solution and redox elements. Laurin pointed out that adding N may leave all the N(x) in place, which increases the total N. Revised read_solution to merge the valence states. If N defined, then all N(x) are removed. If N() defined, then N is removed. Still need to test. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@3927 1feff8c3-07ed-0310-ac33-dd36852eb9cd
62 lines
1.5 KiB
C++
62 lines
1.5 KiB
C++
#if !defined(CXXKINETICS_H_INCLUDED)
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#define CXXKINETICS_H_INCLUDED
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#include <cassert> // assert
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#include <map> // std::map
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#include <string> // std::string
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#include <list> // std::list
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#include <vector> // std::vector
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#include "NumKeyword.h"
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#include "KineticsComp.h"
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class cxxMix;
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class cxxKinetics:public cxxNumKeyword
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{
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public:
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cxxKinetics();
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cxxKinetics(struct kinetics *);
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cxxKinetics(const std::map < int, cxxKinetics > &entity_map, cxxMix & mx,
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int n_user);
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~cxxKinetics();
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struct kinetics *cxxKinetics2kinetics(PHREEQC_PTR_ARG);
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struct kinetics_comp *cxxKineticsComp2kinetics_comp();
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//void dump_xml(std::ostream& os, unsigned int indent = 0)const;
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void dump_raw(std::ostream & s_oss, unsigned int indent) const;
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void read_raw(PHREEQC_PTR_ARG_COMMA CParser & parser, bool check = true);
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bool get_related_phases(void);
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bool get_related_rate(void);
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#ifdef USE_MPI
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void mpi_unpack(int *ints, int *ii, double *doubles, int *dd);
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void mpi_pack(std::vector < int >&ints, std::vector < double >&doubles);
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#endif
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private:
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void add(const cxxKinetics & addee, double extensive);
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protected:
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//std::map < std::string, cxxKineticsComp > kineticsComps;
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std::list < cxxKineticsComp > kineticsComps;
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std::vector < double >steps;
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cxxNameDouble totals;
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double step_divide;
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int rk;
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int bad_step_max;
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bool use_cvode;
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int cvode_steps;
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int cvode_order;
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public:
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//static std::map<int, cxxKinetics>& map;
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};
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#endif // !defined(CXXKINETICS_H_INCLUDED)
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