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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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b0b007ca92
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6793 1feff8c3-07ed-0310-ac33-dd36852eb9cd
80 lines
2.3 KiB
C++
80 lines
2.3 KiB
C++
#if !defined(KINETICSCOMP_H_INCLUDED)
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#define KINETICSCOMP_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 "NameDouble.h"
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class cxxKineticsComp: public PHRQ_base
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{
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public:
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cxxKineticsComp(PHRQ_io *io=NULL);
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cxxKineticsComp(struct kinetics_comp *, PHRQ_io *io=NULL);
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virtual ~cxxKineticsComp();
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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 std::string &Get_rate_name() const
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{
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return this->rate_name;
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}
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void Set_rate_name(const char * s)
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{
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if (s != NULL)
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this->rate_name = std::string(s);
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else
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this->rate_name.clear();
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}
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cxxNameDouble &Get_namecoef(void) {return namecoef;}
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const cxxNameDouble &Get_namecoef(void)const {return namecoef;}
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void Set_namecoef(const cxxNameDouble nd) {namecoef = nd;}
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LDBLE Get_tol(void) const {return tol;}
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void Set_tol(LDBLE t) {tol = t;}
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LDBLE Get_m(void) const {return m;}
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void Set_m(LDBLE t) {m = t;}
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LDBLE Get_m0(void) const {return m0;}
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void Set_m0(LDBLE t) {m0 = t;}
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LDBLE Get_moles(void) const {return moles;}
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void Set_moles(LDBLE t) {moles = t;}
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LDBLE Get_initial_moles(void) const {return initial_moles;}
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void Set_initial_moles(LDBLE t) {initial_moles = t;}
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std::vector < LDBLE > &Get_d_params(void) {return d_params;};
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const std::vector < LDBLE > &Get_d_params(void)const {return d_params;};
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std::vector < std::string > &Get_c_params(void) {return c_params;};
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#ifdef USE_MPI
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void mpi_unpack(int *ints, int *ii, LDBLE *doubles, int *dd);
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void mpi_pack(std::vector < int >&ints, std::vector < LDBLE >&doubles);
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#endif
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void add(const cxxKineticsComp & comp, LDBLE extensive);
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void multiply(LDBLE extensive);
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protected:
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std::string rate_name;
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// KINETICS_MODIFY candidates
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cxxNameDouble namecoef; //stoichiometry of reaction
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LDBLE tol;
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LDBLE m;
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LDBLE m0;
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std::vector< LDBLE > d_params;
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std::vector< std::string > c_params; // Not used
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// kinetics workspace variables
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LDBLE moles;
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LDBLE initial_moles;
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const static std::vector < std::string > vopts;
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public:
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};
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#endif // !defined(KINETICSCOMP_H_INCLUDED)
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