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Added -mix, -reaction, -temperature, -cells to DUMP.

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Added warning for use of REACTION and kinetics.



git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@4800 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2010-09-08 20:33:43 +00:00
parent 8ff9cd7986
commit b1fca87a57
9 changed files with 220 additions and 23 deletions
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6
Parser.cxx
View File

@ -366,6 +366,12 @@ CParser::check_key(std::string::iterator begin, std::string::iterator end)
s_keyword_map.insert(std::map < std::string,
KEY_TYPE >::value_type("surface_raw",
KT_SURFACE_RAW));
s_keyword_map.insert(std::map < std::string,
KEY_TYPE >::value_type("reaction_temperature_raw",
KT_TEMPERATURE_RAW));
s_keyword_map.insert(std::map < std::string,
KEY_TYPE >::value_type("reaction_raw",
KT_REACTION_RAW));
}
std::string lowercase;

4
Parser.h
View File

@ -65,7 +65,9 @@ class CParser
KT_KINETICS_RAW = 8,
KT_PPASSEMBLAGE_RAW = 9,
KT_SSASSEMBLAGE_RAW = 10,
KT_SURFACE_RAW = 11
KT_SURFACE_RAW = 11,
KT_TEMPERATURE_RAW = 12,
KT_REACTION_RAW = 13
};
enum OPT_TYPE

85
ReadClass.cxx
View File

@ -2397,7 +2397,7 @@ dump_ostream(std::ostream& os)
}
}
// kineticss
// kinetics
if (dump_info.Get_bool_kinetics())
{
if (dump_info.Get_kinetics().size() == 0)
@ -2423,6 +2423,89 @@ dump_ostream(std::ostream& os)
}
}
// mix
if (dump_info.Get_bool_mix())
{
if (dump_info.Get_mix().size() == 0)
{
for (i = 0; i < count_mix; i++)
{
cxxMix cxxentity(&mix[i]);
cxxentity.dump_raw(os,0);
}
}
else
{
std::set < int >::iterator it;
for (it = dump_info.Get_mix().begin(); it != dump_info.Get_mix().end(); it++)
{
if (mix_bsearch(*it, &n) != NULL)
{
cxxMix cxxentity(&mix[n]);
cxxentity.dump_raw(os,0);
}
}
}
}
// reaction
if (dump_info.Get_bool_reaction())
{
if (dump_info.Get_reaction().size() == 0)
{
for (i = 0; i < count_irrev; i++)
{
cxxReaction cxxentity(&irrev[i]);
cxxentity.dump_raw(os,0);
}
}
else
{
std::set < int >::iterator it;
for (it = dump_info.Get_reaction().begin(); it != dump_info.Get_reaction().end(); it++)
{
if (irrev_bsearch(*it, &n) != NULL)
{
cxxReaction cxxentity(&irrev[n]);
cxxentity.dump_raw(os,0);
}
}
}
}
// temperature
if (dump_info.Get_bool_temperature())
{
if (dump_info.Get_temperature().size() == 0)
{
for (i = 0; i < count_temperature; i++)
{
cxxTemperature cxxentity(&temperature[i]);
cxxentity.dump_raw(os,0);
}
}
else
{
std::set < int >::iterator it;
for (it = dump_info.Get_temperature().begin(); it != dump_info.Get_temperature().end(); it++)
{
if (temperature_bsearch(*it, &n) != NULL)
{
cxxTemperature cxxentity(&temperature[n]);
cxxentity.dump_raw(os,0);
}
}
}
}
// Turn off any reaction calculation
os << "USE mix none" << std::endl;
os << "USE reaction none" << std::endl;
os << "USE reaction_temperature none" << std::endl;
// Turn off dump until next read
dump_info.SetAll(false);
}

41
StorageBin.cxx
View File

@ -588,7 +588,9 @@ cxxStorageBin::read_raw(PHREEQC_PTR_ARG_COMMA CParser & parser)
KT_KINETICS_RAW = 8,
KT_PPASSEMBLAGE_RAW = 9,
KT_SSASSEMBLAGE_RAW = 10,
KT_SURFACE_RAW = 11
KT_SURFACE_RAW = 11,
KT_TEMPERATURE_RAW = 12,
KT_REACTION_RAW = 13
*/
case CParser::KT_SOLUTION_RAW:
{
@ -646,6 +648,21 @@ cxxStorageBin::read_raw(PHREEQC_PTR_ARG_COMMA CParser & parser)
}
break;
case CParser::KT_TEMPERATURE_RAW:
{
cxxTemperature entity;
entity.read_raw(parser);
Temperatures[entity.get_n_user()] = entity;
}
break;
case CParser::KT_REACTION_RAW:
{
cxxReaction entity;
entity.read_raw(P_INSTANCE_COMMA parser);
Reactions[entity.get_n_user()] = entity;
}
break;
default:
break;
}
@ -682,7 +699,9 @@ cxxStorageBin::read_raw_keyword(PHREEQC_PTR_ARG_COMMA CParser & parser)
KT_KINETICS_RAW = 8,
KT_PPASSEMBLAGE_RAW = 9,
KT_SSASSEMBLAGE_RAW = 10,
KT_SURFACE_RAW = 11
KT_SURFACE_RAW = 11,
KT_TEMPERATURE_RAW = 12,
KT_REACTION_RAW = 13
*/
case CParser::KT_SOLUTION_RAW:
{
@ -747,6 +766,24 @@ cxxStorageBin::read_raw_keyword(PHREEQC_PTR_ARG_COMMA CParser & parser)
}
break;
case CParser::KT_TEMPERATURE_RAW:
{
cxxTemperature entity;
entity.read_raw(parser);
Temperatures[entity.get_n_user()] = entity;
entity_number = entity.get_n_user();
}
break;
case CParser::KT_REACTION_RAW:
{
cxxReaction entity;
entity.read_raw(P_INSTANCE_COMMA parser);
Reactions[entity.get_n_user()] = entity;
entity_number = entity.get_n_user();
}
break;
default:
break;
}

24
StorageBinList.cpp
View File

@ -90,6 +90,13 @@ void StorageBinListItem::Augment(std::string token)
}
}
}
void StorageBinListItem::Augment(int i)
{
// Skip if all are defined
if (this->defined == true && this->numbers.size() == 0) return;
this->defined = true;
this->numbers.insert(i);
}
StorageBinList::StorageBinList(void)
{
}
@ -276,3 +283,20 @@ bool StorageBinList::Read(CParser & parser)
return(return_value);
}
void StorageBinList::TransferAll(StorageBinListItem &source)
{
std::set < int >::iterator it;
for (it = source.Get_numbers().begin(); it != source.Get_numbers().end(); it++)
{
this->solution.Augment(*it);
this->pp_assemblage.Augment(*it);
this->exchange.Augment(*it);
this->surface.Augment(*it);
this->s_s_assemblage.Augment(*it);
this->gas_phase.Augment(*it);
this->kinetics.Augment(*it);
this->mix.Augment(*it);
this->reaction.Augment(*it);
this->temperature.Augment(*it);
}
}

2
StorageBinList.h
View File

@ -16,6 +16,7 @@ public:
void Set_defined(bool tf) { this->defined = tf; };
bool Get_defined(void) { return(this->defined); };
void Augment(std::string token);
void Augment(int i);
std::set < int > &Get_numbers(void) { return(this->numbers); };
void Clear(void) { this->numbers.clear(); };
protected:
@ -30,6 +31,7 @@ public:
~StorageBinList(void);
bool Read(CParser & parser);
void SetAll(bool tf);
void TransferAll(StorageBinListItem &source);
StorageBinListItem & Get_solution(void) { return(this->solution); };
StorageBinListItem & Get_pp_assemblage(void) { return(this->pp_assemblage); };

20
Temperature.cxx
View File

@ -160,10 +160,16 @@ cxxTemperature::dump_raw(std::ostream & s_oss, unsigned int indent) const
for (i = 0; i < indent + 2; ++i)
indent2.append(Utilities::INDENT);
// Temperature element and attributes
s_oss << indent0;
s_oss << "REACTION_TEMPERATURE_RAW " << this->
n_user << " " << this->description << std::endl;
s_oss << "REACTION_TEMPERATURE_RAW " << this->n_user << " " << this->description << std::endl;
s_oss << indent1;
s_oss << "-count_temps " << this->countTemps << std::endl;
s_oss << indent1;
s_oss << "-equal_increments " << this->equalIncrements << std::endl;
// Temperature element and attributes
s_oss << indent1;
s_oss << "-temps " << std::endl;
@ -183,14 +189,6 @@ cxxTemperature::dump_raw(std::ostream & s_oss, unsigned int indent) const
}
s_oss << std::endl;
}
s_oss << indent1;
s_oss << "-equal_increments " << this->equalIncrements << std::endl;
s_oss << indent1;
s_oss << "-count_temps " << this->countTemps << std::endl;
}
void

55
dumper.cpp
View File

@ -263,6 +263,15 @@ bool dumper::Read(CParser & parser)
vopts.push_back("file");
vopts.push_back("append");
vopts.push_back("all");
vopts.push_back("cell");
vopts.push_back("cells"); // 18
vopts.push_back("mix"); // 19
vopts.push_back("reaction"); // 20
vopts.push_back("reactions"); // 21
vopts.push_back("temperature"); // 22
vopts.push_back("temperatures"); // 23
}
std::istream::pos_type ptr;
@ -279,6 +288,7 @@ bool dumper::Read(CParser & parser)
for (;;)
{
int opt;
StorageBinListItem cells;
opt = parser.get_option(vopts, next_char);
if (opt == CParser::OPT_DEFAULT)
{
@ -321,12 +331,27 @@ bool dumper::Read(CParser & parser)
case 13:
item = &(this->binList.Get_kinetics());
break;
case 17: // cell
case 18: // cells
item = &cells;
break;
case 19: // mix
item = &(this->binList.Get_mix());
break;
case 20: // reaction
case 21: // reactions
item = &(this->binList.Get_reaction());
break;
case 22: // temperature
case 23: // temperatures
item = &(this->binList.Get_temperature());
break;
default:
break;
}
// Read dump entity list of numbers or number ranges for line, store in item
if (opt >= 0 && opt <= 13)
if ((opt >= 0 && opt <= 13) || (opt >= 17 && opt <= 23))
{
for (;;)
{
@ -348,6 +373,10 @@ bool dumper::Read(CParser & parser)
}
}
if (opt == 17 || opt == 18)
{
this->binList.TransferAll(cells);
}
// Process other identifiers
std::set < int >::iterator it;
switch (opt)
@ -371,6 +400,13 @@ bool dumper::Read(CParser & parser)
case 11:
case 12:
case 13:
case 17:
case 18:
case 19:
case 20:
case 21:
case 22:
case 23:
break;
case 14: //file
std::getline(parser.get_iss(), this->file_name);
@ -417,12 +453,15 @@ bool dumper::Read(CParser & parser)
bool dumper::Get_bool_any(void)
{
return (
Get_bool_solution() ||
Get_bool_pp_assemblage() ||
Get_bool_exchange() ||
Get_bool_surface() ||
Get_bool_s_s_assemblage() ||
Get_bool_gas_phase() ||
Get_bool_kinetics()
Get_bool_solution() ||
Get_bool_pp_assemblage() ||
Get_bool_exchange() ||
Get_bool_surface() ||
Get_bool_s_s_assemblage() ||
Get_bool_gas_phase() ||
Get_bool_kinetics() ||
Get_bool_mix() ||
Get_bool_reaction() ||
Get_bool_temperature()
);
}

6
dumper.h
View File

@ -24,6 +24,9 @@ public:
bool Get_bool_s_s_assemblage(void) { return(this->binList.Get_s_s_assemblage().Get_defined()); };
bool Get_bool_gas_phase(void) { return(this->binList.Get_gas_phase().Get_defined()); };
bool Get_bool_kinetics(void) { return(this->binList.Get_kinetics().Get_defined()); };
bool Get_bool_mix(void) { return(this->binList.Get_mix().Get_defined()); };
bool Get_bool_reaction(void) { return(this->binList.Get_reaction().Get_defined()); };
bool Get_bool_temperature(void) { return(this->binList.Get_temperature().Get_defined()); };
bool Get_bool_any(void);
std::set < int > & Get_solution(void) { return(this->binList.Get_solution().Get_numbers()); };
@ -33,6 +36,9 @@ public:
std::set < int > & Get_s_s_assemblage(void) { return(this->binList.Get_s_s_assemblage().Get_numbers()); };
std::set < int > & Get_gas_phase(void) { return(this->binList.Get_gas_phase().Get_numbers()); };
std::set < int > & Get_kinetics(void) { return(this->binList.Get_kinetics().Get_numbers()); };
std::set < int > & Get_mix(void) { return(this->binList.Get_mix().Get_numbers()); };
std::set < int > & Get_reaction(void) { return(this->binList.Get_reaction().Get_numbers()); };
std::set < int > & Get_temperature(void) { return(this->binList.Get_temperature().Get_numbers()); };
protected:
std::string file_name;
bool append;