mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 08:38:23 +01:00
7ab1e21ce7
Worked out relation between phreeqc components H,O,charge and Orchestra H+, e-, H2O. It's a lot of code and still have not implemented SURFACE, EXCHANGE, GAS_PHASE, much les KINETICS. Convergence problem when including pyrite. Also have REACTION (REQCTION_TEMP?); git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@2181 1feff8c3-07ed-0310-ac33-dd36852eb9cd
87 lines
2.1 KiB
C++
87 lines
2.1 KiB
C++
#if !defined(SURFACECOMP_H_INCLUDED)
|
|
#define SURFACECOMP_H_INCLUDED
|
|
|
|
#include "NameDouble.h"
|
|
#define EXTERNAL extern
|
|
#include "global.h"
|
|
#include "phrqproto.h"
|
|
#include <cassert> // assert
|
|
#include <map> // std::map
|
|
#include <string> // std::string
|
|
#include <list> // std::list
|
|
#include <vector> // std::vector
|
|
|
|
#include "char_star.h"
|
|
|
|
class cxxSurfaceComp
|
|
{
|
|
|
|
public:
|
|
|
|
cxxSurfaceComp();
|
|
cxxSurfaceComp(struct surface_comp *);
|
|
~cxxSurfaceComp();
|
|
|
|
|
|
struct master *get_master();
|
|
char *get_phase_name()const {return this->phase_name;}
|
|
char *get_rate_name()const {return this->rate_name;}
|
|
char *get_formula()const {return this->formula;}
|
|
double get_charge_balance()const { return this->charge_balance;}
|
|
void set_charge_balance(double d) { this->charge_balance = d;}
|
|
|
|
static struct surface_comp *cxxSurfaceComp2surface_comp(std::list<cxxSurfaceComp>& el);
|
|
|
|
void dump_xml(std::ostream& os, unsigned int indent = 0)const;
|
|
|
|
void dump_raw(std::ostream& s_oss, unsigned int indent)const;
|
|
|
|
void read_raw(CParser& parser);
|
|
const cxxNameDouble &get_totals()const
|
|
{
|
|
return (this->totals);
|
|
};
|
|
|
|
|
|
void add(const cxxSurfaceComp &comp, double extensive);
|
|
void multiply(double extensive);
|
|
|
|
char *charge_name() {return(get_charge_name(this->formula));};
|
|
|
|
static char *get_charge_name(char * token) {
|
|
char name[100];
|
|
int l;
|
|
char *ptr1 = token;
|
|
get_elt (&ptr1, name, &l);
|
|
ptr1 = strchr (name, '_');
|
|
if (ptr1 != NULL)
|
|
{
|
|
ptr1[0] = '\0';
|
|
}
|
|
return(string_hsave(name));
|
|
};
|
|
|
|
#ifdef USE_MPI
|
|
void mpi_pack(std::vector<int>& ints, std::vector<double>& doubles);
|
|
void mpi_unpack(int *ints, int *ii, double *doubles, int *dd);
|
|
#endif
|
|
|
|
protected:
|
|
char * formula;
|
|
cxxNameDouble formula_totals;
|
|
double formula_z;
|
|
double moles;
|
|
cxxNameDouble totals;
|
|
double la;
|
|
//int charge_number;
|
|
double charge_balance;
|
|
char *phase_name;
|
|
double phase_proportion;
|
|
char *rate_name;
|
|
double Dw;
|
|
public:
|
|
|
|
};
|
|
|
|
#endif // !defined(SURFACECOMP_H_INCLUDED)
|