#if !defined(SURFACE_H_INCLUDED) #define SURFACE_H_INCLUDED #include // assert #include // std::map #include // std::string #include // std::list #include // std::vector #include "NumKeyword.h" #include "SurfaceComp.h" #include "SurfaceCharge.h" class cxxMix; class cxxSurface:public cxxNumKeyword { public: enum SURFACE_TYPE { UNKNOWN_DL, NO_EDL, DDL, CD_MUSIC, CCM }; enum DIFFUSE_LAYER_TYPE { NO_DL, BORKOVEK_DL, DONNAN_DL }; enum SITES_UNITS { SITES_ABSOLUTE, SITES_DENSITY }; cxxSurface(PHRQ_io *io=NULL); cxxSurface(std::map < int, cxxSurface > &entity_map, cxxMix & mx, int n_user, PHRQ_io *io=NULL); ~cxxSurface(); //void dump_xml(std::ostream & os, unsigned int indent = 0) const; void dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out=NULL) const; void read_raw(CParser & parser, bool check = true); bool Get_related_phases(void) const; bool Get_related_rate(void) const; void totalize(); cxxSurfaceComp *Find_comp(std::string str); cxxSurfaceCharge *Find_charge(const std::string str); const cxxSurfaceCharge *Find_charge(const std::string str)const; void Sort_comps(); void add(const cxxSurface & addee, LDBLE extensive); void multiply(LDBLE extensive); std::vector < cxxSurfaceComp > & Get_surface_comps() {return this->surface_comps;} const std::vector < cxxSurfaceComp > & Get_surface_comps()const {return this->surface_comps;} void Set_surface_comps(std::vector < cxxSurfaceComp > &sc) {this->surface_comps = sc;} std::vector < cxxSurfaceCharge > & Get_surface_charges() {return this->surface_charges;} void Set_surface_charges(std::vector < cxxSurfaceCharge > &sc) {this->surface_charges = sc;} bool Get_new_def(void) {return new_def;} void Set_new_def(bool tf) {new_def = tf;} bool Get_tidied(void) { return tidied; } void Set_tidied(bool tf) { tidied = tf; } SURFACE_TYPE Get_type(void) const {return this->type;} void Set_type(SURFACE_TYPE t) {this->type = t;} DIFFUSE_LAYER_TYPE Get_dl_type(void) const {return dl_type;} void Set_dl_type(DIFFUSE_LAYER_TYPE t) {dl_type = t;} SITES_UNITS Get_sites_units(void) const {return sites_units;} void Set_sites_units(SITES_UNITS u) {sites_units = u;} bool Get_only_counter_ions(void) const {return only_counter_ions;} void Set_only_counter_ions(bool tf) {only_counter_ions = tf;} LDBLE Get_thickness(void) const {return thickness;} void Set_thickness(LDBLE t) {thickness = t;} LDBLE Get_debye_lengths(void) const {return debye_lengths;} void Set_debye_lengths(LDBLE t) {debye_lengths = t;} LDBLE Get_DDL_viscosity(void) const {return DDL_viscosity;} void Set_DDL_viscosity(LDBLE t) {DDL_viscosity = t;} LDBLE Get_DDL_limit(void) const {return DDL_limit;} void Set_DDL_limit(LDBLE t) {DDL_limit = t;} bool Get_correct_GC(void) const { return correct_GC; } void Set_correct_GC(bool tf) { correct_GC = tf; } std::vector Donnan_factors; bool Get_transport(void) const {return transport;} void Set_transport(bool tf) {transport = tf;} cxxNameDouble & Get_totals() {return this->totals;} void Get_totals(cxxNameDouble &nd) {this->totals = nd;} bool Get_solution_equilibria(void)const {return solution_equilibria;} void Set_solution_equilibria(bool tf) {solution_equilibria = tf;} int Get_n_solution(void)const {return n_solution;} void Set_n_solution(int i) {n_solution = i;} void Serialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles); void Deserialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles, int &ii, int &dd); protected: std::vector < cxxSurfaceComp > surface_comps; std::vector < cxxSurfaceCharge > surface_charges; bool new_def; bool tidied; SURFACE_TYPE type; DIFFUSE_LAYER_TYPE dl_type; SITES_UNITS sites_units; bool only_counter_ions; LDBLE thickness; LDBLE debye_lengths; LDBLE DDL_viscosity; LDBLE DDL_limit; bool correct_GC; bool transport; cxxNameDouble totals; bool solution_equilibria; int n_solution; const static std::vector < std::string > vopts; }; #endif // !defined(SURFACE_H_INCLUDED)