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Updated C++ to have new variables for KINETICS

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cvode_steps, cvode_order.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@2684 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2008-02-05 21:41:45 +00:00
parent f630dd8377
commit 3f9693c68c
2 changed files with 59 additions and 2 deletions
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59
cxxKinetics.cxx
View File

@ -29,6 +29,8 @@ cxxKinetics::cxxKinetics()
rk = 3;
bad_step_max = 500;
use_cvode = false;
cvode_steps = 100;
cvode_order = 5;
totals.type = cxxNameDouble::ND_ELT_MOLES;
}
@ -49,6 +51,8 @@ totals(kinetics_ptr->totals)
rk = kinetics_ptr->rk;
bad_step_max = kinetics_ptr->bad_step_max;
use_cvode = (kinetics_ptr->use_cvode == TRUE);
cvode_steps = kinetics_ptr->cvode_steps;
cvode_order = kinetics_ptr->cvode_order;
// kinetics components
for (i = 0; i < kinetics_ptr->count_comps; i++) {
@ -70,6 +74,8 @@ cxxNumKeyword()
rk = 3;
bad_step_max = 500;
use_cvode = false;
cvode_steps = 100;
cvode_order = 5;
totals.type = cxxNameDouble::ND_ELT_MOLES;
//
// Mix
@ -103,6 +109,8 @@ struct kinetics *cxxKinetics::cxxKinetics2kinetics()
kinetics_ptr->rk = this->rk;
kinetics_ptr->bad_step_max = this->bad_step_max;
kinetics_ptr->use_cvode = (int) this->use_cvode;
kinetics_ptr->cvode_steps = this->cvode_steps;
kinetics_ptr->cvode_order = this->cvode_order;
// totals
kinetics_ptr->totals = this->totals.elt_list();
@ -184,7 +192,13 @@ void cxxKinetics::dump_raw(std::ostream& s_oss, unsigned int indent)const
s_oss << indent1;
s_oss << "-use_cvode " << this->use_cvode << std::endl;
// kineticsComps structures
s_oss << indent1;
s_oss << "-cvode_steps " << this->cvode_steps << std::endl;
s_oss << indent1;
s_oss << "-cvode_order " << this->cvode_order << std::endl;
// kineticsComps structures
for (std::list<cxxKineticsComp>::const_iterator it = kineticsComps.begin(); it != kineticsComps.end(); ++it) {
s_oss << indent1;
s_oss << "-component" << std::endl;
@ -225,10 +239,12 @@ void cxxKinetics::read_raw(CParser& parser)
vopts.push_back("step_divide");
vopts.push_back("rk");
vopts.push_back("bad_step_max");
vopts.push_back("use_cvode");
vopts.push_back("use_cvode");
vopts.push_back("component");
vopts.push_back("totals");
vopts.push_back("steps");
vopts.push_back("cvode_steps");
vopts.push_back("cvode_order");
}
std::istream::pos_type ptr;
@ -245,6 +261,8 @@ void cxxKinetics::read_raw(CParser& parser)
bool rk_defined(false);
bool bad_step_max_defined(false);
bool use_cvode_defined(false);
bool cvode_steps_defined(false);
bool cvode_order_defined(false);
for (;;)
{
@ -347,6 +365,29 @@ void cxxKinetics::read_raw(CParser& parser)
}
opt_save = 6;
useLastLine = false;
case 7: // cvode_steps
if (!(parser.get_iss() >> this->cvode_steps))
{
this->cvode_steps = 100;
parser.incr_input_error();
parser.error_msg("Expected integer value for cvode_steps.", CParser::OT_CONTINUE);
}
cvode_steps_defined = true;
useLastLine = false;
break;
case 8: // cvode_order
if (!(parser.get_iss() >> this->cvode_order))
{
this->cvode_order = 5;
parser.incr_input_error();
parser.error_msg("Expected integer value for cvode_order.", CParser::OT_CONTINUE);
}
cvode_order_defined = true;
useLastLine = false;
break;
}
if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
}
@ -367,6 +408,14 @@ void cxxKinetics::read_raw(CParser& parser)
parser.incr_input_error();
parser.error_msg("Use_cvode not defined for KINETICS_RAW input.", CParser::OT_CONTINUE);
}
if (cvode_steps_defined == false) {
parser.incr_input_error();
parser.error_msg("Cvode_steps not defined for KINETICS_RAW input.", CParser::OT_CONTINUE);
}
if (cvode_order_defined == false) {
parser.incr_input_error();
parser.error_msg("Cvode_order not defined for KINETICS_RAW input.", CParser::OT_CONTINUE);
}
}
#ifdef USE_MPI
void cxxKinetics::mpi_pack(std::vector<int>& ints, std::vector<double>& doubles)
@ -384,6 +433,8 @@ void cxxKinetics::mpi_pack(std::vector<int>& ints, std::vector<double>& doubles)
ints.push_back(this->rk);
ints.push_back(this->bad_step_max);
ints.push_back(this->use_cvode);
ints.push_back(this->cvode_steps);
ints.push_back(this->cvode_order);
}
void cxxKinetics::mpi_unpack(int *ints, int *ii, double *doubles, int *dd)
{
@ -409,6 +460,8 @@ void cxxKinetics::mpi_unpack(int *ints, int *ii, double *doubles, int *dd)
this->rk = ints[i++];
this->bad_step_max = ints[i++];
this->use_cvode = (ints[i++] == TRUE);
this->cvode_steps = ints[i++];
this->cvode_order = ints[i++];
*ii = i;
*dd = d;
}
@ -449,4 +502,6 @@ void cxxKinetics::add(const cxxKinetics &addee, double extensive)
this->bad_step_max = addee.bad_step_max;
//bool use_cvode;
this->use_cvode = addee.use_cvode;
this->cvode_steps = addee.cvode_steps;
this->cvode_order = addee.cvode_order;
}

2
cxxKinetics.h
View File

@ -52,6 +52,8 @@ protected:
int rk;
int bad_step_max;
bool use_cvode;
int cvode_steps;
int cvode_order;
public:
//static std::map<int, cxxKinetics>& map;