mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 00:28:23 +01:00
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
100 lines
2.1 KiB
C++
100 lines
2.1 KiB
C++
#if !defined(NAMEDOUBLE_H_INCLUDED)
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#define NAMEDOUBLE_H_INCLUDED
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//#define EXTERNAL extern
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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 "Phreeqc_class.h"
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class Phreeqc;
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#include "Parser.h"
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class cxxNameDouble:public
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std::map < std::string, double >
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{
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public:
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enum ND_TYPE
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{
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ND_ELT_MOLES = 1,
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ND_SPECIES_LA = 2,
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ND_SPECIES_GAMMA = 3,
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ND_NAME_COEF = 4
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};
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cxxNameDouble();
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cxxNameDouble(struct elt_list *);
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cxxNameDouble(struct elt_list *, int count);
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cxxNameDouble(struct conc *);
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cxxNameDouble(struct master_activity *ma, int count, ND_TYPE);
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cxxNameDouble(struct name_coef *nc, int count);
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cxxNameDouble(const cxxNameDouble & old, double factor);
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~
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cxxNameDouble();
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struct elt_list *
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elt_list(PHREEQC_PTR_ARG);
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struct master_activity *
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master_activity(PHREEQC_PTR_ARG) const;
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struct conc *
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conc(PHREEQC_PTR_ARG) const;
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struct name_coef *
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name_coef(PHREEQC_PTR_ARG) const;
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void
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dump_xml(std::ostream & s_oss, unsigned int indent) const;
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void
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dump_raw(std::ostream & s_oss, unsigned int indent) const;
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CParser::STATUS_TYPE
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read_raw(PHREEQC_PTR_ARG_COMMA CParser & parser, std::istream::pos_type & pos);
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void
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add_extensive(const cxxNameDouble & old, double factor);
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void
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add_intensive(const cxxNameDouble & addee, double fthis, double f2);
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void
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add_log_activities(const cxxNameDouble & addee, double fthis, double f2);
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void
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add(const char *key, double total);
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void
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multiply(double factor);
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void
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merge_redox(const cxxNameDouble & source);
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void
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insert(char *str, double d)
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{
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(*this)[str] = d;
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}
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void
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mpi_pack(PHREEQC_PTR_ARG_COMMA std::vector < int >&ints, std::vector < double >&doubles);
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void
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mpi_pack(int *ints, int *ii, double *doubles, int *dd);
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void
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mpi_unpack(int *ints, int *ii, double *doubles, int *dd);
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enum ND_TYPE
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type;
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protected:
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//std::map <char *, double, CHARSTAR_LESS> totals;
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public:
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//static std::map<int, cxxNameDouble>& map;
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};
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#endif // !defined(NAMEDOUBLE_H_INCLUDED)
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