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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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91f650a5e9
All reactant structs have been removed. Tony's pressure uses mu in pressure term of log_k. Test cases run, discriminant check at 1e-8. Still want to optimize out some k_temp calls and checks for same T, P, mu. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6269 1feff8c3-07ed-0310-ac33-dd36852eb9cd
70 lines
2.0 KiB
C++
70 lines
2.0 KiB
C++
#if !defined(PPASSEMBLAGE_H_INCLUDED)
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#define PPASSEMBLAGE_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 "PPassemblageComp.h"
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#include "Phreeqc_class.h"
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class cxxMix;
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class cxxPPassemblage:public cxxNumKeyword
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{
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public:
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cxxPPassemblage(PHRQ_io * io=NULL);
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cxxPPassemblage(const std::map < int, cxxPPassemblage > &entity_map,
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cxxMix & mx, int n_user, PHRQ_io * io=NULL);
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~cxxPPassemblage();
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void dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out=NULL) const;
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void read_raw(CParser & parser, bool check = true);
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const cxxNameDouble & Get_assemblage_totals() const
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{
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return this->assemblage_totals;
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};
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const cxxNameDouble & Get_eltList() const
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{
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return this->eltList;
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};
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void Set_eltList(cxxNameDouble & nd) {this->eltList = nd;}
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std::map <std::string, cxxPPassemblageComp > & Get_pp_assemblage_comps()
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{
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return this->pp_assemblage_comps;
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};
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void Set_pp_assemblage_comps(std::map <std::string, cxxPPassemblageComp > & c)
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{
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this->pp_assemblage_comps = c;
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};
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bool Get_new_def(void) const {return this->new_def;}
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void Set_new_def(bool tf) {this->new_def = tf;}
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cxxPPassemblageComp *Find(const std::string name);
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#ifdef USE_MPI
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void mpi_pack(std::vector < int >&ints, std::vector < LDBLE >&doubles);
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void mpi_unpack(int *ints, int *ii, LDBLE *doubles, int *dd);
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#endif
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void totalize(PHREEQC_PTR_ARG);
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protected:
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void add(const cxxPPassemblage & addee, LDBLE extensive);
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// not written
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void dump_xml(std::ostream & os, unsigned int indent = 0) const;
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protected:
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bool new_def;
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std::map <std::string, cxxPPassemblageComp > pp_assemblage_comps;
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cxxNameDouble eltList; // list of elements in phases (and alternate reactions)
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cxxNameDouble assemblage_totals; // after totalize, total moles of elements in the PPassemblage
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};
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#endif // !defined(PPASSEMBLAGE_H_INCLUDED)
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