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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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d54c04039a
surface is completed but needs testing. SS and kinetics need to have reread of components implemented for MODIFY option. gas_phase may be done, needs to be tested. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@3726 1feff8c3-07ed-0310-ac33-dd36852eb9cd
106 lines
2.0 KiB
C++
106 lines
2.0 KiB
C++
#if !defined(SURFACECOMP_H_INCLUDED)
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#define SURFACECOMP_H_INCLUDED
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#include "NameDouble.h"
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#define EXTERNAL extern
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#include "global.h"
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#include "phrqproto.h"
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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 "char_star.h"
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class cxxSurfaceComp
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{
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public:
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cxxSurfaceComp();
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cxxSurfaceComp(struct surface_comp *);
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~cxxSurfaceComp();
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struct master *get_master();
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char *get_phase_name() const
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{
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return this->phase_name;
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}
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char *get_rate_name() const
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{
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return this->rate_name;
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}
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char *get_formula() const
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{
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return this->formula;
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}
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double get_charge_balance() const
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{
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return this->charge_balance;
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}
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void set_charge_balance(double d)
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{
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this->charge_balance = d;
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}
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static struct surface_comp *cxxSurfaceComp2surface_comp(std::map < std::string, cxxSurfaceComp > &el);
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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(CParser & parser, bool check = true);
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const cxxNameDouble & get_totals() const
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{
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return (this->totals);
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};
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void add(const cxxSurfaceComp & comp, double extensive);
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void multiply(double extensive);
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char *charge_name()
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{
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return (get_charge_name(this->formula));
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};
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static char *get_charge_name(char *token)
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{
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char name[100];
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int l;
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char *ptr1 = token;
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get_elt(&ptr1, name, &l);
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ptr1 = strchr(name, '_');
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if (ptr1 != NULL)
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{
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ptr1[0] = '\0';
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}
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return (string_hsave(name));
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};
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#ifdef USE_MPI
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void mpi_pack(std::vector < int >&ints, std::vector < double >&doubles);
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void mpi_unpack(int *ints, int *ii, double *doubles, int *dd);
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#endif
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protected:
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char *formula;
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cxxNameDouble formula_totals;
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double formula_z;
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double moles;
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cxxNameDouble totals;
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double la;
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//int charge_number;
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double charge_balance;
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char *phase_name;
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double phase_proportion;
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char *rate_name;
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double Dw;
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public:
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};
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#endif // !defined(SURFACECOMP_H_INCLUDED)
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