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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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Had not included formula_totals and formula_z in structure.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@1316 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
89c12ec0e6
commit
119b032594
@ -54,9 +54,10 @@ totals(exch_comp_ptr->totals)
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rate_name = exch_comp_ptr->rate_name;
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formula_z = exch_comp_ptr->formula_z;
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}
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cxxExchComp::cxxExchComp(std::vector<cxxExchComp> &ec_vector, std::vector<double> &f_vector)
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//
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// constructor for cxxExchComp from struct exch_comp
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// constructor for cxxExchComp from mixing
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//
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{
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if (ec_vector.size() <= 0) return;
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@ -201,6 +202,7 @@ void cxxExchComp::dump_xml(std::ostream& s_oss, unsigned int indent)const
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// Exch_Comp element and attributes
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s_oss << indent0 << "formula=\"" << this->formula << "\"" << std::endl;
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s_oss << indent0 << "formula_z=\"" << this->formula_z << "\"" << std::endl;
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s_oss << indent0 << "moles=\"" << this->moles << "\"" << std::endl;
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s_oss << indent0 << "la=\"" << this->la << "\"" << std::endl;
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s_oss << indent0 << "charge_balance=\"" << this->charge_balance << "\"" << std::endl;
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@ -25,6 +25,8 @@ cxxSurfaceComp::cxxSurfaceComp()
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//
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{
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formula = NULL;
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formula_totals.type = cxxNameDouble::ND_ELT_MOLES;
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formula_z = 0.0;
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moles = 0.0;
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totals.type = cxxNameDouble::ND_ELT_MOLES;
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la = 0.0;
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@ -40,9 +42,11 @@ cxxSurfaceComp::cxxSurfaceComp(struct surface_comp *surf_comp_ptr)
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// constructor for cxxSurfaceComp from struct surface_comp
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//
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:
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formula_totals(surf_comp_ptr->formula_totals),
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totals(surf_comp_ptr->totals)
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{
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formula = surf_comp_ptr->formula;
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formula_z = surf_comp_ptr->formula_z;
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moles = surf_comp_ptr->moles;
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la = surf_comp_ptr->la;
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charge_number = surf_comp_ptr->charge;
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@ -95,6 +99,8 @@ struct surface_comp *cxxSurfaceComp::cxxSurfaceComp2surface_comp(std::list<cxxSu
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int i = 0;
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for (std::list<cxxSurfaceComp>::iterator it = el.begin(); it != el.end(); ++it) {
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surf_comp_ptr[i].formula = it->formula;
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surf_comp_ptr[i].formula_totals = it->formula_totals.elt_list();
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surf_comp_ptr[i].formula_z = it->formula_z;
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surf_comp_ptr[i].moles = it->moles;
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surf_comp_ptr[i].master = it->get_master();
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surf_comp_ptr[i].totals = it->totals.elt_list();
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@ -123,6 +129,7 @@ void cxxSurfaceComp::dump_xml(std::ostream& s_oss, unsigned int indent)const
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// Surf_Comp element and attributes
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s_oss << indent0 << "formula=\"" << this->formula << "\"" << std::endl;
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s_oss << indent0 << "formula_z=\"" << this->formula_z << "\"" << std::endl;
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s_oss << indent0 << "moles=\"" << this->moles << "\"" << std::endl;
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s_oss << indent0 << "la=\"" << this->la << "\"" << std::endl;
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s_oss << indent0 << "charge_number=\"" << this->charge_number << "\"" << std::endl;
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@ -135,6 +142,11 @@ void cxxSurfaceComp::dump_xml(std::ostream& s_oss, unsigned int indent)const
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}
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s_oss << indent0 << "phase_proportion=\"" << this->phase_proportion << "\"" << std::endl;
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// formula_totals
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s_oss << indent0;
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s_oss << "<formula_totals " << std::endl;
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this->formula_totals.dump_xml(s_oss, indent + 1);
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// totals
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s_oss << indent0;
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s_oss << "<totals " << std::endl;
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@ -155,6 +167,7 @@ void cxxSurfaceComp::dump_raw(std::ostream& s_oss, unsigned int indent)const
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// Surf_Comp element and attributes
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s_oss << indent0 << "-formula " << this->formula << std::endl;
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s_oss << indent0 << "-formula_z " << this->formula_z << std::endl;
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s_oss << indent0 << "-moles " << this->moles << std::endl;
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s_oss << indent0 << "-la " << this->la << std::endl;
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s_oss << indent0 << "-charge_number " << this->charge_number << std::endl;
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@ -167,6 +180,11 @@ void cxxSurfaceComp::dump_raw(std::ostream& s_oss, unsigned int indent)const
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}
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s_oss << indent0 << "-phase_proportion " << this->phase_proportion << std::endl;
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// formula_totals
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s_oss << indent0;
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s_oss << "-formula_totals" << std::endl;
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this->formula_totals.dump_raw(s_oss, indent + 1);
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// totals
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s_oss << indent0;
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s_oss << "-totals" << std::endl;
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@ -190,6 +208,8 @@ void cxxSurfaceComp::read_raw(CParser& parser)
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vopts.push_back("rate_name"); // 6
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vopts.push_back("phase_proportion"); // 7
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vopts.push_back("totals"); // 8
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vopts.push_back("formula_z"); // 9
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vopts.push_back("formula_totals"); // 10
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}
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std::istream::pos_type ptr;
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@ -203,6 +223,7 @@ void cxxSurfaceComp::read_raw(CParser& parser)
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bool la_defined(false);
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bool charge_number_defined(false);
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bool charge_balance_defined(false);
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bool formula_z_defined(false);
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for (;;)
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{
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@ -317,6 +338,24 @@ void cxxSurfaceComp::read_raw(CParser& parser)
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opt_save = 8;
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break;
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case 9: // formula_z
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if (!(parser.get_iss() >> this->formula_z))
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{
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this->formula_z = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for formula_z.", CParser::OT_CONTINUE);
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}
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formula_z_defined = true;
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break;
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case 10: // formula_totals
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if ( this->formula_totals.read_raw(parser, next_char) != CParser::PARSER_OK) {
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parser.incr_input_error();
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parser.error_msg("Expected element name and molality for SurfaceComp formula totals.", CParser::OT_CONTINUE);
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}
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opt_save = 10;
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break;
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}
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if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
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}
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@ -325,6 +364,10 @@ void cxxSurfaceComp::read_raw(CParser& parser)
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parser.incr_input_error();
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parser.error_msg("Formula not defined for SurfaceComp input.", CParser::OT_CONTINUE);
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}
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if (formula_z_defined == false) {
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parser.incr_input_error();
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parser.error_msg("Formula_z not defined for ExchComp input.", CParser::OT_CONTINUE);
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}
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if (moles_defined == false) {
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parser.incr_input_error();
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parser.error_msg("Moles not defined for SurfaceComp input.", CParser::OT_CONTINUE);
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@ -349,6 +392,8 @@ void cxxSurfaceComp::mpi_pack(std::vector<int>& ints, std::vector<double>& doubl
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extern cxxDictionary dictionary;
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ints.push_back(dictionary.string2int(this->formula));
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doubles.push_back(this->formula_z);
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this->formula_totals.mpi_pack(ints, doubles);
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doubles.push_back(this->moles);
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this->totals.mpi_pack(ints, doubles);
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doubles.push_back(this->la);
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@ -364,6 +409,8 @@ void cxxSurfaceComp::mpi_unpack(int *ints, int *ii, double *doubles, int *dd)
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int i = *ii;
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int d = *dd;
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this->formula = dictionary.int2char(ints[i++]);
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this->formula_z = doubles[d++];
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this->formula_totals.mpi_unpack(ints, &i, doubles, &d);
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this->moles = doubles[d++];
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this->totals.mpi_unpack(ints, &i, doubles, &d);
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this->la = doubles[d++];
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@ -41,6 +41,8 @@ public:
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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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