// Surface.cxx: implementation of the cxxSurface class. // ////////////////////////////////////////////////////////////////////// #ifdef _DEBUG #pragma warning(disable : 4786) // disable truncation warning (Only used by debugger) #endif #include "Utils.h" // define first #include "Surface.h" #include "SurfComp.h" #define EXTERNAL extern #include "global.h" #include "phqalloc.h" #include "phrqproto.h" #include // assert #include // std::sort ////////////////////////////////////////////////////////////////////// // Construction/Destruction ////////////////////////////////////////////////////////////////////// cxxSurface::cxxSurface() // // default constructor for cxxSurface // : cxxNumKeyword() { diffuse_layer = false; edl = false; only_counter_ions = false; donnan = false; thickness = 0.0; } cxxSurface::cxxSurface(struct surface *surface_ptr) // // constructor for cxxSurface from struct surface // : cxxNumKeyword() { int i; this->set_description(surface_ptr->description); n_user = surface_ptr->n_user; n_user_end = surface_ptr->n_user_end; diffuse_layer = (surface_ptr->diffuse_layer == TRUE); edl = (surface_ptr->edl == TRUE); only_counter_ions = (surface_ptr->only_counter_ions == TRUE); donnan = (surface_ptr->donnan == TRUE); thickness = surface_ptr->thickness; // Surface components for (i = 0; i < surface_ptr->count_comps; i++) { cxxSurfComp ec(&(surface_ptr->comps[i])); surfComps.push_back(ec); } // Surface charge for (i = 0; i < surface_ptr->count_charge; i++) { cxxSurfCharge ec(&(surface_ptr->charge[i])); surfCharges.push_back(ec); } } cxxSurface::~cxxSurface() { } bool cxxSurface::get_related_phases() { for (std::list::const_iterator it = this->surfComps.begin(); it != this->surfComps.end(); ++it) { if (it->get_phase_name() == NULL) continue; return(true); } return(false); } bool cxxSurface::get_related_rate() { for (std::list::const_iterator it = this->surfComps.begin(); it != this->surfComps.end(); ++it) { if (it->get_rate_name() == NULL) continue; return(true); } return(false); } struct surface *cxxSurface::cxxSurface2surface() // // Builds a surface structure from instance of cxxSurface // { struct surface *surface_ptr = surface_alloc(); surface_ptr->description = this->get_description(); surface_ptr->n_user = this->n_user; surface_ptr->n_user_end = this->n_user_end; surface_ptr->new_def = FALSE; surface_ptr->diffuse_layer = this->diffuse_layer; surface_ptr->edl = this->edl; 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->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 comps surface_ptr->count_comps = this->surfComps.size(); surface_ptr->comps = (struct surface_comp *) free_check_null(surface_ptr->comps); surface_ptr->comps = cxxSurfComp::cxxSurfComp2surface_comp(this->surfComps); // Surface charge surface_ptr->count_charge = this->surfCharges.size(); surface_ptr->charge = (struct surface_charge *) free_check_null(surface_ptr->charge); surface_ptr->charge = cxxSurfCharge::cxxSurfCharge2surface_charge(this->surfCharges); return(surface_ptr); } void cxxSurface::dump_xml(std::ostream& s_oss, unsigned int indent)const { //const char ERR_MESSAGE[] = "Packing surface message: %s, element not found\n"; unsigned int i; s_oss.precision(DBL_DIG - 1); std::string indent0(""), indent1(""), indent2(""); for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT); for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT); for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT); // Surface element and attributes s_oss << indent0; s_oss << "diffuse_layer << "\"" << std::endl; s_oss << indent1; s_oss << "edl=\"" << this->edl << "\"" << std::endl; s_oss << indent1; s_oss << "only_counter_ions=\"" << this->only_counter_ions << "\"" << std::endl; s_oss << indent1; s_oss << "donnan=\"" << this->donnan << "\"" << std::endl; s_oss << indent1; s_oss << "thickness=\"" << this->thickness << "\"" << std::endl; // surface component structures s_oss << indent1; s_oss << "::const_iterator it = this->surfComps.begin(); it != this->surfComps.end(); ++it) { it->dump_xml(s_oss, indent + 2); } } // surface charge structures s_oss << indent1; s_oss << "::const_iterator it = surfCharges.begin(); it != surfCharges.end(); ++it) { it->dump_xml(s_oss, indent + 2); } return; } void cxxSurface::dump_raw(std::ostream& s_oss, unsigned int indent)const { //const char ERR_MESSAGE[] = "Packing surface message: %s, element not found\n"; unsigned int i; s_oss.precision(DBL_DIG - 1); std::string indent0(""), indent1(""), indent2(""); for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT); for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT); for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT); // Surface element and attributes s_oss << indent0; s_oss << "SURFACE_RAW " << this->n_user << " " << this->description << std::endl; s_oss << indent1; s_oss << "-diffuse_layer " << this->diffuse_layer << std::endl; s_oss << indent1; s_oss << "-edl " << this->edl << std::endl; s_oss << indent1; s_oss << "-only_counter_ions " << this->only_counter_ions << std::endl; s_oss << indent1; s_oss << "-donnan " << this->donnan << std::endl; s_oss << indent1; s_oss << "-thickness " << this->thickness << std::endl; // surfComps structures for (std::list::const_iterator it = surfComps.begin(); it != surfComps.end(); ++it) { s_oss << indent1; s_oss << "-component" << std::endl; it->dump_raw(s_oss, indent + 2); } // surface charge structures { for (std::list::const_iterator it = surfCharges.begin(); it != surfCharges.end(); ++it) { s_oss << indent1; s_oss << "-charge_component " << std::endl; it->dump_raw(s_oss, indent + 2); } } return; } void cxxSurface::read_raw(CParser& parser) { static std::vector vopts; if (vopts.empty()) { vopts.reserve(15); vopts.push_back("diffuse_layer"); // 0 vopts.push_back("edl"); // 1 vopts.push_back("only_counter_ions"); // 2 vopts.push_back("donnan"); // 3 vopts.push_back("thickness"); // 4 vopts.push_back("component"); // 5 vopts.push_back("charge_component"); // 6 } std::istream::pos_type ptr; std::istream::pos_type next_char; std::string token; int opt_save; bool useLastLine(false); // Read surface number and description this->read_number_description(parser); opt_save = CParser::OPT_ERROR; bool diffuse_layer_defined(false); bool edl_defined(false); bool only_counter_ions_defined(false); bool donnan_defined(false); bool thickness_defined(false); for (;;) { int opt; if (useLastLine == false) { opt = parser.get_option(vopts, next_char); } else { opt = parser.getOptionFromLastLine(vopts, next_char); } switch (opt) { case CParser::OPT_EOF: break; case CParser::OPT_KEYWORD: break; case CParser::OPT_DEFAULT: case CParser::OPT_ERROR: opt = CParser::OPT_EOF; parser.error_msg("Unknown input in SURF_COMP_RAW keyword.", CParser::OT_CONTINUE); parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE); useLastLine = false; break; case 0: // diffuse_layer if (!(parser.get_iss() >> this->diffuse_layer)) { this->diffuse_layer = false; parser.incr_input_error(); parser.error_msg("Expected boolean value for diffuse_layer.", CParser::OT_CONTINUE); } diffuse_layer_defined = true; useLastLine = false; break; case 1: // edl if (!(parser.get_iss() >> this->edl)) { this->edl = false; parser.incr_input_error(); parser.error_msg("Expected boolean value for edl.", CParser::OT_CONTINUE); } edl_defined = true; useLastLine = false; break; case 2: // only_counter_ions if (!(parser.get_iss() >> this->only_counter_ions)) { this->only_counter_ions = false; parser.incr_input_error(); parser.error_msg("Expected boolean value for only_counter_ions.", CParser::OT_CONTINUE); } only_counter_ions_defined = true; useLastLine = false; break; case 3: // donnan if (!(parser.get_iss() >> this->donnan)) { this->donnan = false; parser.incr_input_error(); parser.error_msg("Expected boolean value for donnan.", CParser::OT_CONTINUE); } donnan_defined = true; useLastLine = false; break; case 4: // thickness if (!(parser.get_iss() >> this->thickness)) { this->thickness = 0.0; parser.incr_input_error(); parser.error_msg("Expected numeric value for thickness.", CParser::OT_CONTINUE); } thickness_defined = true; useLastLine = false; break; case 5: // component { cxxSurfComp ec; ec.read_raw(parser); this->surfComps.push_back(ec); } useLastLine = true; break; case 6: // charge_component { cxxSurfCharge ec; ec.read_raw(parser); this->surfCharges.push_back(ec); } useLastLine = true; break; } if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break; } // members that must be defined if (diffuse_layer_defined == false) { parser.incr_input_error(); parser.error_msg("Diffuse_layer not defined for SURFACE_RAW input.", CParser::OT_CONTINUE); } if (edl_defined == false) { parser.incr_input_error(); parser.error_msg("Edl not defined for SURFACE_RAW input.", CParser::OT_CONTINUE); } if (only_counter_ions_defined == false) { parser.incr_input_error(); parser.error_msg("Only_counter_ions not defined for SURFACE_RAW input.", CParser::OT_CONTINUE); } if (donnan_defined == false) { parser.incr_input_error(); parser.error_msg("Donnan not defined for SURFACE_RAW input.", CParser::OT_CONTINUE); } if (thickness_defined == false) { parser.incr_input_error(); parser.error_msg("Thickness not defined for SURFACE_RAW input.", CParser::OT_CONTINUE); } }