max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 00:28:23 +01:00
Code Issues Packages Projects Releases Wiki Activity

Updated with Tony's MCD additions to Surface and SurfaceComp classes.

Browse Source 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@1344 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2006-10-20 20:04:59 +00:00
parent e4ca1d77c5
commit 812bb1adcc
5 changed files with 149 additions and 10 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

125
Surface.cxx
View File

@ -25,14 +25,18 @@ cxxSurface::cxxSurface()
//
: cxxNumKeyword()
{
type = NO_EDL;
dl_type = NO_DL;
sites_units = SITES_ABSOLUTE;
type = NO_EDL;
dl_type = NO_DL;
sites_units = SITES_ABSOLUTE;
//diffuse_layer = false;
//edl = false;
only_counter_ions = false;
only_counter_ions = false;
//donnan = false;
thickness = 0.0;
thickness = 0.0;
debye_lengths = 0.0;
DDL_viscosity = 0.0;
DDL_limit = 0.0;
transport = false;
}
cxxSurface::cxxSurface(struct surface *surface_ptr)
@ -56,6 +60,10 @@ cxxNumKeyword()
only_counter_ions = (surface_ptr->only_counter_ions == TRUE);
//donnan = (surface_ptr->donnan == TRUE);
thickness = surface_ptr->thickness;
debye_lengths = surface_ptr->debye_lengths;
DDL_viscosity = surface_ptr->DDL_viscosity;
DDL_limit = surface_ptr->DDL_limit;
transport = (surface_ptr->transport == TRUE);
// Surface components
for (i = 0; i < surface_ptr->count_comps; i++) {
cxxSurfaceComp ec(&(surface_ptr->comps[i]));
@ -109,12 +117,15 @@ struct surface *cxxSurface::cxxSurface2surface()
surface_ptr->only_counter_ions = this->only_counter_ions;
//surface_ptr->donnan = this->donnan;
surface_ptr->thickness = this->thickness;
surface_ptr->debye_units = 1.0;
surface_ptr->debye_lengths = 1.0;
surface_ptr->solution_equilibria = FALSE;
surface_ptr->n_solution = -2;
surface_ptr->related_phases = (int) this->get_related_phases();
surface_ptr->related_rate = (int) this->get_related_rate();
surface_ptr->transport = FALSE;
surface_ptr->transport = this->transport;
surface_ptr->debye_lengths = this->debye_lengths;
surface_ptr->DDL_viscosity = this->DDL_viscosity;
surface_ptr->DDL_limit = this->DDL_limit;
// Surface comps
surface_ptr->count_comps = (int) this->surfaceComps.size();
@ -168,6 +179,18 @@ void cxxSurface::dump_xml(std::ostream& s_oss, unsigned int indent)const
s_oss << indent1;
s_oss << "thickness=\"" << this->thickness << "\"" << std::endl;
s_oss << indent1;
s_oss << "debye_lengths=\"" << this->debye_lengths << "\"" << std::endl;
s_oss << indent1;
s_oss << "DDL_viscosity=\"" << this->DDL_viscosity << "\"" << std::endl;
s_oss << indent1;
s_oss << "DDL_limit=\"" << this->DDL_limit << "\"" << std::endl;
s_oss << indent1;
s_oss << "transport=\"" << this->transport << "\"" << std::endl;
// surface component structures
s_oss << indent1;
s_oss << "<component " << std::endl;
@ -220,6 +243,18 @@ void cxxSurface::dump_raw(std::ostream& s_oss, unsigned int indent)const
s_oss << indent1;
s_oss << "-thickness " << this->thickness << std::endl;
s_oss << indent1;
s_oss << "-debye_lengths " << this->debye_lengths << std::endl;
s_oss << indent1;
s_oss << "-DDL_viscosity " << this->DDL_viscosity << std::endl;
s_oss << indent1;
s_oss << "-DDL_limit= " << this->DDL_limit << std::endl;
s_oss << indent1;
s_oss << "-transport= " << this->transport << std::endl;
// surfaceComps structures
for (std::list<cxxSurfaceComp>::const_iterator it = surfaceComps.begin(); it != surfaceComps.end(); ++it) {
s_oss << indent1;
@ -254,6 +289,10 @@ void cxxSurface::read_raw(CParser& parser)
vopts.push_back("type "); // 7
vopts.push_back("dl_type"); // 8
vopts.push_back("sites_units"); // 9
vopts.push_back("debye_lengths"); // 10
vopts.push_back("DDL_viscosity"); // 11
vopts.push_back("DDL_limit"); // 12
vopts.push_back("transport"); // 13
}
std::istream::pos_type ptr;
@ -274,6 +313,10 @@ void cxxSurface::read_raw(CParser& parser)
bool type_defined(false);
bool dl_type_defined(false);
bool sites_units_defined(false);
bool debye_lengths_defined(false);
bool DDL_viscosity_defined(false);
bool DDL_limit_defined(false);
bool transport_defined(false);
for (;;)
{
@ -417,6 +460,50 @@ void cxxSurface::read_raw(CParser& parser)
sites_units_defined = true;
useLastLine = false;
break;
case 10: // debye_lengths
if (!(parser.get_iss() >> this->debye_lengths))
{
this->debye_lengths = 0.0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for debye_lengths.", CParser::OT_CONTINUE);
}
debye_lengths_defined = true;
useLastLine = false;
break;
case 11: // DDL_viscosity
if (!(parser.get_iss() >> this->DDL_viscosity))
{
this->DDL_viscosity = 0.0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for DDL_viscosity.", CParser::OT_CONTINUE);
}
DDL_viscosity_defined = true;
useLastLine = false;
break;
case 12: // DDL_limit
if (!(parser.get_iss() >> this->DDL_limit))
{
this->DDL_limit = 0.0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for DDL_limit.", CParser::OT_CONTINUE);
}
DDL_limit_defined = true;
useLastLine = false;
break;
case 13: // transport
if (!(parser.get_iss() >> this->transport))
{
this->transport = false;
parser.incr_input_error();
parser.error_msg("Expected boolean value for transport.", CParser::OT_CONTINUE);
}
transport_defined = true;
useLastLine = false;
break;
}
if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
@ -458,6 +545,22 @@ void cxxSurface::read_raw(CParser& parser)
parser.incr_input_error();
parser.error_msg("Sites_units not defined for SURFACE_RAW input.", CParser::OT_CONTINUE);
}
if (debye_lengths_defined == false) {
parser.incr_input_error();
parser.error_msg("Debye_lengths not defined for SURFACE_RAW input.", CParser::OT_CONTINUE);
}
if (DDL_viscosity_defined == false) {
parser.incr_input_error();
parser.error_msg("DDL_viscosity not defined for SURFACE_RAW input.", CParser::OT_CONTINUE);
}
if (DDL_limit_defined == false) {
parser.incr_input_error();
parser.error_msg("DDL_limit not defined for SURFACE_RAW input.", CParser::OT_CONTINUE);
}
if (transport_defined == false) {
parser.incr_input_error();
parser.error_msg("Transport not defined for SURFACE_RAW input.", CParser::OT_CONTINUE);
}
}
#ifdef USE_MPI
/* ---------------------------------------------------------------------- */
@ -483,6 +586,10 @@ void cxxSurface::mpi_pack(std::vector<int>& ints, std::vector<double>& doubles)
ints.push_back((int) this->only_counter_ions);
//ints.push_back((int) this->donnan);
doubles.push_back(this->thickness);
doubles.push_back(this->debye_lengths);
doubles.push_back(this->DDL_viscosity);
doubles.push_back(this->DDL_limit);
ints.push_back((int) this->transport);
}
/* ---------------------------------------------------------------------- */
void cxxSurface::mpi_unpack(int *ints, int *ii, double *doubles, int *dd)
@ -517,6 +624,10 @@ void cxxSurface::mpi_unpack(int *ints, int *ii, double *doubles, int *dd)
this->only_counter_ions = (bool) ints[i++];
//this->donnan = (bool) ints[i++];
this->thickness = doubles[d++];
this->debye_lengths = doubles[d++];
this->DDL_viscosity = doubles[d++];
this->DDL_limit = doubles[d++];
this->transport = (bool) ints[i++];
*ii = i;
*dd = d;
}

6
Surface.h
View File

@ -53,8 +53,10 @@ protected:
enum SITES_UNITS sites_units;
bool only_counter_ions;
double thickness;
//double debye_units;
//int transport;
double debye_lengths;
double DDL_viscosity;
double DDL_limit;
bool transport;
public:
//static std::map<int, cxxSurface>& map;

4
SurfaceCharge.cxx
View File

@ -96,6 +96,10 @@ struct surface_charge *cxxSurfaceCharge::cxxSurfaceCharge2surface_charge(std::li
surf_charge_ptr[i].la_psi2 = it->la_psi2;
surf_charge_ptr[i].capacitance[0] = it->capacitance[0];
surf_charge_ptr[i].capacitance[1] = it->capacitance[1];
surf_charge_ptr[i].sigma0 = 0;
surf_charge_ptr[i].sigma1 = 0;
surf_charge_ptr[i].sigma2 = 0;
surf_charge_ptr[i].sigmaddl = 0;
surf_charge_ptr[i].diffuse_layer_totals = it->diffuse_layer_totals.elt_list();
//surf_charge_ptr[i].psi_master = it->get_psi_master();
surf_charge_ptr[i].count_g = 0;

22
SurfaceComp.cxx
View File

@ -35,6 +35,7 @@ cxxSurfaceComp::cxxSurfaceComp()
phase_name = NULL;
phase_proportion = 0.0;
rate_name = NULL;
Dw = 0.0;
}
cxxSurfaceComp::cxxSurfaceComp(struct surface_comp *surf_comp_ptr)
@ -54,6 +55,7 @@ totals(surf_comp_ptr->totals)
phase_name = surf_comp_ptr->phase_name;
phase_proportion = surf_comp_ptr->phase_proportion;
rate_name = surf_comp_ptr->rate_name;
Dw = surf_comp_ptr->Dw;
}
cxxSurfaceComp::~cxxSurfaceComp()
@ -110,6 +112,7 @@ struct surface_comp *cxxSurfaceComp::cxxSurfaceComp2surface_comp(std::list<cxxSu
surf_comp_ptr[i].phase_name = it->phase_name;
surf_comp_ptr[i].phase_proportion = it->phase_proportion;
surf_comp_ptr[i].rate_name = it->rate_name;
surf_comp_ptr[i].Dw = it->Dw;
surf_comp_ptr[i].master = it->get_master();
i++;
}
@ -141,6 +144,7 @@ void cxxSurfaceComp::dump_xml(std::ostream& s_oss, unsigned int indent)const
s_oss << indent0 << "rate_name=\"" << this->rate_name << "\"" << std::endl;
}
s_oss << indent0 << "phase_proportion=\"" << this->phase_proportion << "\"" << std::endl;
s_oss << indent0 << "Dw=\"" << this->Dw << "\"" << std::endl;
// formula_totals
s_oss << indent0;
@ -179,6 +183,7 @@ void cxxSurfaceComp::dump_raw(std::ostream& s_oss, unsigned int indent)const
s_oss << indent0 << "-rate_name " << this->rate_name << std::endl;
}
s_oss << indent0 << "-phase_proportion " << this->phase_proportion << std::endl;
s_oss << indent0 << "-Dw " << this->Dw << std::endl;
// formula_totals
s_oss << indent0;
@ -210,6 +215,7 @@ void cxxSurfaceComp::read_raw(CParser& parser)
vopts.push_back("totals"); // 8
vopts.push_back("formula_z"); // 9
vopts.push_back("formula_totals"); // 10
vopts.push_back("Dw"); // 11
}
std::istream::pos_type ptr;
@ -224,6 +230,7 @@ void cxxSurfaceComp::read_raw(CParser& parser)
bool charge_number_defined(false);
bool charge_balance_defined(false);
bool formula_z_defined(false);
bool Dw_defined(false);
for (;;)
{
@ -356,6 +363,15 @@ void cxxSurfaceComp::read_raw(CParser& parser)
opt_save = 10;
break;
case 11: // Dw
if (!(parser.get_iss() >> this->Dw))
{
this->Dw = 0.0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for Dw.", CParser::OT_CONTINUE);
}
Dw_defined = true;
break;
}
if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
}
@ -384,6 +400,10 @@ void cxxSurfaceComp::read_raw(CParser& parser)
parser.incr_input_error();
parser.error_msg("Charge_balance not defined for SurfaceComp input.", CParser::OT_CONTINUE);
}
if (Dw_defined == false) {
parser.incr_input_error();
parser.error_msg("Dw not defined for SurfaceComp input.", CParser::OT_CONTINUE);
}
}
#ifdef USE_MPI
#include "Dictionary.h"
@ -402,6 +422,7 @@ void cxxSurfaceComp::mpi_pack(std::vector<int>& ints, std::vector<double>& doubl
ints.push_back(dictionary.string2int(this->phase_name));
doubles.push_back(this->phase_proportion);
ints.push_back(dictionary.string2int(this->rate_name));
doubles.push_back(this->Dw);
}
void cxxSurfaceComp::mpi_unpack(int *ints, int *ii, double *doubles, int *dd)
{
@ -419,6 +440,7 @@ void cxxSurfaceComp::mpi_unpack(int *ints, int *ii, double *doubles, int *dd)
this->phase_name = dictionary.int2char(ints[i++]);
this->phase_proportion = doubles[d++];
this->rate_name = dictionary.int2char(ints[i++]);
this->Dw = doubles[d++];
*ii = i;
*dd = d;
}

2
SurfaceComp.h
View File

@ -51,7 +51,7 @@ protected:
char *phase_name;
double phase_proportion;
char *rate_name;
double Dw;
public:
};