mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 16:44:49 +01:00
Removed struct mix.
Left old code commented. Will remove old code next svn revision. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5948 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
4bb72929ed
commit
02839d601d
@ -340,7 +340,7 @@ void Phreeqc::init(void)
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count_elements = 0;
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count_irrev = 0;
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count_master = 0;
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count_mix = 0;
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//count_mix = 0;
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count_phases = 0;
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count_s = 0;
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count_logk = 0;
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@ -405,8 +405,8 @@ void Phreeqc::init(void)
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mb_unknowns = 0;
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mix = 0;
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count_mix = 0;
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//mix = 0;
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//count_mix = 0;
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/* !!!! */
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stag_data = 0;
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@ -706,7 +706,7 @@ void Phreeqc::init(void)
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dbg_pp_assemblage = pp_assemblage;
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dbg_kinetics = kinetics;
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dbg_irrev = irrev;
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dbg_mix = mix;
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//dbg_mix = mix;
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dbg_master = master;
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calculating_deriv = FALSE;
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numerical_deriv = FALSE;
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37
Phreeqc.h
37
Phreeqc.h
@ -30,10 +30,11 @@
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#endif
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#include "Keywords.h"
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#include "Pressure.h"
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#include "cxxMix.h"
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class cxxNameDouble;
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class cxxKinetics;
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class cxxMix;
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//class cxxMix;
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class cxxKineticsComp;
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class cxxExchange;
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class cxxExchComp;
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@ -817,7 +818,8 @@ public:
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int add_exchange(struct exchange *exchange_ptr);
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int add_gas_phase(struct gas_phase *gas_phase_ptr);
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int add_kinetics(struct kinetics *kinetics_ptr);
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int add_mix(struct mix *mix_ptr);
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//int add_mix(struct mix *mix_ptr);
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int add_mix(cxxMix * mix_ptr);
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int add_pp_assemblage(struct pp_assemblage *pp_assemblage_ptr);
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int add_reaction(struct irrev *irrev_ptr, int step_number,
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LDBLE step_fraction);
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@ -945,15 +947,15 @@ public:
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struct master *master_bsearch_primary(const char *ptr);
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struct master *master_bsearch_secondary(char *ptr);
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struct master *master_search(char *ptr, int *n);
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struct mix *mix_bsearch(int k, int *n);
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int mix_copy(struct mix *mix_old_ptr,
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struct mix *mix_new_ptr, int n_user_new);
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int mix_delete(int n_user_old);
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int mix_duplicate(int n_user_old, int n_user_new);
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int mix_free(struct mix *mix_ptr);
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struct mix *mix_search(int n_user, int *n, int print);
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int mix_ptr_to_user(struct mix *mix_ptr_old, int n_user_new);
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int mix_sort(void);
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//struct mix *mix_bsearch(int k, int *n);
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//int mix_copy(struct mix *mix_old_ptr,
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//struct mix *mix_new_ptr, int n_user_new);
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//int mix_delete(int n_user_old);
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//int mix_duplicate(int n_user_old, int n_user_new);
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//int mix_free(struct mix *mix_ptr);
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//struct mix *mix_search(int n_user, int *n, int print);
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//int mix_ptr_to_user(struct mix *mix_ptr_old, int n_user_new);
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//int mix_sort(void);
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struct pe_data *pe_data_alloc(void);
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public:
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struct pe_data *pe_data_dup(struct pe_data *pe_ptr_old);
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@ -1350,12 +1352,12 @@ protected:
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* Temperatures
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* ---------------------------------------------------------------------- */
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std::map<int, cxxTemperature> Reaction_temperature_map;
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std::map<int, cxxTemperature> Rxn_temperature_map;
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/* ----------------------------------------------------------------------
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* Pressures
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* ---------------------------------------------------------------------- */
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std::map<int, cxxPressure> Reaction_pressure_map;
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std::map<int, cxxPressure> Rxn_pressure_map;
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/* ----------------------------------------------------------------------
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* Surface
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@ -1428,10 +1430,13 @@ protected:
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/*----------------------------------------------------------------------
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* Mix
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*---------------------------------------------------------------------- */
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std::map<int, cxxMix> Rxn_mix_map;
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std::map<int, cxxMix> Dispersion_mix_map;
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//std::map<int, cxxMix> Stagnant_mix_map;
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struct mix *mix;
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struct mix *dbg_mix;
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int count_mix;
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//struct mix *mix;
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//struct mix *dbg_mix;
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//int count_mix;
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/*----------------------------------------------------------------------
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* Irreversible reaction
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*---------------------------------------------------------------------- */
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@ -792,7 +792,7 @@ read_reaction_raw(void)
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if (return_value == KEYWORD) echo_msg(sformatf( "\t%s\n", line));
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return (return_value);
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}
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#ifdef SKIP
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/* ---------------------------------------------------------------------- */
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int Phreeqc::
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read_mix_raw(void)
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@ -888,6 +888,7 @@ read_mix_raw(void)
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if (return_value == KEYWORD) echo_msg(sformatf( "\t%s\n", line));
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return (return_value);
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}
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#endif
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/* ---------------------------------------------------------------------- */
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int Phreeqc::
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read_dump(void)
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@ -2058,6 +2059,22 @@ delete_entities(void)
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}
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}
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// mixes
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if (delete_info.Get_mix().Get_defined())
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{
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if (delete_info.Get_mix().Get_numbers().size() == 0)
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{
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Rxn_mix_map.clear();
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}
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else
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{
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std::set < int >::iterator it;
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for (it = delete_info.Get_mix().Get_numbers().begin(); it != delete_info.Get_mix().Get_numbers().end(); it++)
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{
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Rxn_mix_map.erase(*it);
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}
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}
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}
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#ifdef SKIP
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if (delete_info.Get_mix().Get_defined())
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{
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if (delete_info.Get_mix().Get_numbers().size() == 0)
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@ -2079,6 +2096,7 @@ delete_entities(void)
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}
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}
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}
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#endif
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// reactions
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if (delete_info.Get_reaction().Get_defined())
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{
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@ -2106,14 +2124,14 @@ delete_entities(void)
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{
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if (delete_info.Get_temperature().Get_numbers().size() == 0)
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{
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Reaction_temperature_map.clear();
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Rxn_temperature_map.clear();
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}
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else
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{
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std::set < int >::iterator it;
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for (it = delete_info.Get_temperature().Get_numbers().begin(); it != delete_info.Get_temperature().Get_numbers().end(); it++)
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{
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Reaction_temperature_map.erase(*it);
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Rxn_temperature_map.erase(*it);
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}
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}
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}
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@ -2122,14 +2140,14 @@ delete_entities(void)
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{
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if (delete_info.Get_pressure().Get_numbers().size() == 0)
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{
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Reaction_pressure_map.clear();
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Rxn_pressure_map.clear();
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}
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else
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{
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std::set < int >::iterator it;
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for (it = delete_info.Get_pressure().Get_numbers().begin(); it != delete_info.Get_pressure().Get_numbers().end(); it++)
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{
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Reaction_pressure_map.erase(*it);
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Rxn_pressure_map.erase(*it);
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}
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}
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}
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@ -2545,6 +2563,27 @@ dump_ostream(std::ostream& os)
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}
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// mix
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if (dump_info.Get_bool_mix())
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{
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if (dump_info.Get_mix().size() == 0)
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{
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Utilities::Rxn_dump_raw(Rxn_mix_map, os, 0);
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}
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else
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{
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std::set < int >::iterator it;
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for (it = dump_info.Get_mix().begin(); it != dump_info.Get_mix().end(); it++)
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{
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cxxMix *p = Utilities::Rxn_find(Rxn_mix_map, *it);
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if (p != NULL)
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{
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p->dump_raw(os, 0);
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}
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}
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}
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}
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#ifdef SKIP
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if (dump_info.Get_bool_mix())
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{
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if (dump_info.Get_mix().size() == 0)
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@ -2569,7 +2608,7 @@ dump_ostream(std::ostream& os)
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}
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}
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}
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#endif
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// reaction
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if (dump_info.Get_bool_reaction())
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{
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@ -2601,14 +2640,14 @@ dump_ostream(std::ostream& os)
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{
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if (dump_info.Get_temperature().size() == 0)
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{
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Utilities::Reactant_dump_map_raw(Reaction_temperature_map, os, 0);
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Utilities::Rxn_dump_raw(Rxn_temperature_map, os, 0);
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}
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else
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{
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std::set < int >::iterator it;
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for (it = dump_info.Get_temperature().begin(); it != dump_info.Get_temperature().end(); it++)
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{
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cxxTemperature *p = Utilities::Reactant_find(Reaction_temperature_map, *it);
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cxxTemperature *p = Utilities::Rxn_find(Rxn_temperature_map, *it);
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if (p != NULL)
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{
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@ -2622,14 +2661,14 @@ dump_ostream(std::ostream& os)
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{
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if (dump_info.Get_pressure().size() == 0)
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{
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Utilities::Reactant_dump_map_raw(Reaction_pressure_map, os, 0);
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Utilities::Rxn_dump_raw(Rxn_pressure_map, os, 0);
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}
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else
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{
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std::set < int >::iterator it;
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for (it = dump_info.Get_pressure().begin(); it != dump_info.Get_pressure().end(); it++)
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{
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cxxPressure *p = Utilities::Reactant_find(Reaction_pressure_map, *it);
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cxxPressure *p = Utilities::Rxn_find(Rxn_pressure_map, *it);
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if (p != NULL)
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{
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@ -286,7 +286,7 @@ cxxStorageBin::Remove_Temperature(int n_user)
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cxxPressure *
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cxxStorageBin::Get_Pressure(int n_user)
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{
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return Utilities::Reactant_find(this->Pressures, n_user);
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return Utilities::Rxn_find(this->Pressures, n_user);
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}
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void
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@ -403,34 +403,34 @@ cxxStorageBin::dump_raw(std::ostream & s_oss, unsigned int indent) const
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s_oss.precision(DBL_DIG - 1);
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// Solutions
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Utilities::Reactant_dump_map_raw(Solutions, s_oss, indent);
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Utilities::Rxn_dump_raw(Solutions, s_oss, indent);
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// Exchange
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Utilities::Reactant_dump_map_raw(Exchangers, s_oss, indent);
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Utilities::Rxn_dump_raw(Exchangers, s_oss, indent);
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// Gas Phases
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Utilities::Reactant_dump_map_raw(GasPhases, s_oss, indent);
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Utilities::Rxn_dump_raw(GasPhases, s_oss, indent);
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// Kinetics
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Utilities::Reactant_dump_map_raw(Kinetics, s_oss, indent);
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Utilities::Rxn_dump_raw(Kinetics, s_oss, indent);
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// PPassemblage
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Utilities::Reactant_dump_map_raw(PPassemblages, s_oss, indent);
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Utilities::Rxn_dump_raw(PPassemblages, s_oss, indent);
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// SSassemblage
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Utilities::Reactant_dump_map_raw(SSassemblages, s_oss, indent);
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Utilities::Rxn_dump_raw(SSassemblages, s_oss, indent);
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// Surface
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Utilities::Reactant_dump_map_raw(Surfaces, s_oss, indent);
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Utilities::Rxn_dump_raw(Surfaces, s_oss, indent);
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// Mix
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Utilities::Reactant_dump_map_raw(Mixes, s_oss, indent);
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Utilities::Rxn_dump_raw(Mixes, s_oss, indent);
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// Reactions
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Utilities::Reactant_dump_map_raw(Reactions, s_oss, indent);
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Utilities::Rxn_dump_raw(Reactions, s_oss, indent);
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// Temperature
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Utilities::Reactant_dump_map_raw(Temperatures, s_oss, indent);
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Utilities::Rxn_dump_raw(Temperatures, s_oss, indent);
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}
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void
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@ -1525,7 +1525,7 @@ cxxStorageBin::Set_System(struct Use *use_ptr)
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// reaction pressure
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if (use_ptr->pressure_ptr != NULL)
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{
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cxxPressure * p = Utilities::Reactant_find(this->Pressures, use_ptr->n_pressure_user);
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cxxPressure * p = Utilities::Rxn_find(this->Pressures, use_ptr->n_pressure_user);
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if (p != NULL)
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{
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this->system.Set_Pressure(p);
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@ -1622,6 +1622,6 @@ cxxStorageBin::Set_System(int i)
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// reaction pressure
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{
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this->system.Set_Pressure(Utilities::Reactant_find(this->Pressures, i));
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this->system.Set_Pressure(Utilities::Rxn_find(this->Pressures, i));
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}
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}
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6
Utils.h
6
Utils.h
@ -36,7 +36,7 @@ namespace Utilities
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// operations on maps of entities (Solution, Exchange, ...)
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template < typename T >
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void Reactant_dump_map_raw(const T & b, std::ostream & s_oss, unsigned int indent)
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void Rxn_dump_raw(const T & b, std::ostream & s_oss, unsigned int indent)
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{
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//std :: map < int, T > :: const_iterator it;
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typename T::const_iterator it;
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@ -52,7 +52,7 @@ namespace Utilities
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//}
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template < typename T >
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T * Reactant_find(std::map < int, T > &b, int i)
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T * Rxn_find(std::map < int, T > &b, int i)
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{
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if (b.find(i) != b.end())
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{
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@ -65,7 +65,7 @@ namespace Utilities
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}
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template < typename T >
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T * Reactant_copy(std::map < int, T > &b, int i, int j)
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T * Rxn_copy(std::map < int, T > &b, int i, int j)
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{
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typename std::map < int, T >::iterator it;
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it = b.find(i);
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15
cxxMix.cxx
15
cxxMix.cxx
@ -26,7 +26,7 @@ cxxMix::cxxMix(PHRQ_io *io)
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: cxxNumKeyword(io)
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{
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}
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#ifdef SKIP
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cxxMix::cxxMix(struct mix *mix_ptr, PHRQ_io *io)
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//
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// constructor for cxxMix from struct mix
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@ -49,7 +49,7 @@ cxxNumKeyword(io)
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}
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}
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}
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#endif
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cxxMix::~cxxMix()
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{
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}
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@ -200,3 +200,14 @@ cxxMix::read_raw(CParser & parser)
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}
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// members that must be defined
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}
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void cxxMix::Vectorize(std::vector<int> &n, std::vector<LDBLE> &f)
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{
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n.clear();
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f.clear();
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for (std::map < int, double >::const_iterator it = this->mixComps.begin();
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it != this->mixComps.end(); it++)
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{
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n.push_back(it->first);
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f.push_back(it->second);
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}
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}
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15
cxxMix.h
15
cxxMix.h
@ -8,13 +8,14 @@
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#include <vector> // std::vector
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#include "NumKeyword.h"
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#include "PHRQ_base.h"
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#include "phrqtype.h"
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class cxxMix:public cxxNumKeyword
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{
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public:
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cxxMix(PHRQ_io *io=NULL);
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cxxMix(struct mix *, PHRQ_io *io=NULL);
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//cxxMix(struct mix *, PHRQ_io *io=NULL);
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~cxxMix();
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//void dump_xml(std::ostream& os, unsigned int indent = 0)const;
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@ -23,7 +24,7 @@ class cxxMix:public cxxNumKeyword
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void read_raw(CParser & parser);
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void add(int n, double f)
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void Add(int n, LDBLE f)
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{
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if (this->mixComps.find(n) != this->mixComps.end())
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{
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@ -34,23 +35,23 @@ class cxxMix:public cxxNumKeyword
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mixComps[n] = f;
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}
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};
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void multiply(double f)
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void Multiply(LDBLE f)
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{
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for (std::map < int, double >::iterator it = this->mixComps.begin();
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for (std::map < int, LDBLE >::iterator it = this->mixComps.begin();
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it != this->mixComps.end(); it++)
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{
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it->second *= f;
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}
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};
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const std::map < int, double > & Get_mixComps() const
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const std::map < int, LDBLE > & Get_mixComps() const
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{
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return mixComps;
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}
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void Vectorize(std::vector<int> &n, std::vector<LDBLE> &f);
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protected:
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friend class cxxStorageBin;
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std::map < int, double >mixComps;
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std::map < int, LDBLE >mixComps;
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};
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