Update data, fix bugs revealed in validation (c30ec36b) · Commits · NEAMS / saline

python/src/SalinePy.hh

+1 −0

Original line number	Diff line number	Diff line
		@@ -2,5 +2,6 @@
		#define SALINEPY_HH
		#include "data_store.hh"
		#include "default_data_store.hh"
		#include "r_kister_data_store.hh"
		#include "thermophysical_properties.hh"
		#endif

python/src/SalinePy.i

+2 −0

Original line number	Diff line number	Diff line
		@@ -4,6 +4,7 @@
		#define SWIG_FILE_INIT
		#include "data_store.hh"
		#include "default_data_store.hh"
		#include "r_kister_data_store.hh"
		#include "thermophysical_properties.hh"
		%}

		@@ -18,4 +19,5 @@ namespace std
		}
		%include data_store.hh
		%include default_data_store.hh
		%include r_kister_data_store.hh
		%include thermophysical_properties.hh

src/default_data.hh

+89 −89

File changed.

Preview size limit exceeded, changes collapsed.

src/default_data_store.cc

+2 −2

Original line number	Diff line number	Diff line
		@@ -132,8 +132,8 @@ void Default_Data_Store::load(std::istream& inFile)
		//Applicability range
		std::vector<std::string> rho_rng_str = utils::split("-",tokens[11]);
		d.m_rho_rng = std::make_pair(std::stod(rho_rng_str[0]),std::stod(rho_rng_str[1]));
		//uncertainty
		d.m_rho_unc = std::stod(tokens[12]);
		//uncertainty in percent
		d.m_rho_unc = std::stod(tokens[12])/100.0;
		//reference

		//Viscosity A and B as parameters A*exp(B/(RT)) ... OR

src/r_kister_data_store.cc

+60 −16

Original line number	Diff line number	Diff line
		@@ -4,6 +4,11 @@
		#include "utils.hh"
		#include "default_data.hh"

		#include <stdexcept>
		#include <algorithm>
		#include <fstream>
		#include <sstream>

		//TODO all the enthalpy functions. They rely on setting up enthalpy tables. This
		//is done for all the end members, but its not clear that carries much meaning
		//for compositions of end members. We certainly shouldn't set up enthalpy tables
		@@ -20,7 +25,22 @@ R_Kister_Data_Store::R_Kister_Data_Store()
		: d(nullptr)
		{
		}

		void R_Kister_Data_Store::load()
		{
		std::cout << "This is not implemented instead use :\n"
		"void R_Kister_Data_Store::load(std::istream& inFile)\n"
		"\tor\n"
		"void R_Kister_Data_Store::load(Data_Store* ds)" << std::endl;
		}
		//---------------------------------------------------------------------------//
		/*!
		* \brief helper function to load data into data store
		*/
		void R_Kister_Data_Store::load(const std::string& fPath)
		{
		std::ifstream inFile(fPath.data());
		load(inFile);
		}
		//---------------------------------------------------------------------------//
		/*!
		* \brief helper function to load data Redlich-Kister parameters into data store
		@@ -42,9 +62,11 @@ void R_Kister_Data_Store::load(std::istream& inFile)
		{
		if( line.find("RK parameters") != std::string::npos ) break;
		}
		// Its possible we could have a bum input. That should break here.

		// this is a comment line
		std::getline(inFile,line);

		// Read the input data. TODO currently only uses density
		while( std::getline(inFile,line))
		{
		@@ -54,27 +76,38 @@ void R_Kister_Data_Store::load(std::istream& inFile)
		utils::trim(tokens[i]);
		}

		//comp_a, comp_b
		auto id_a = d->names_to_id({tokens[0]});
		auto id_b = d->names_to_id({tokens[1]});

		//Sort components and adjust value if required
		//L1_a, L1_b, L2_a, L2_b, L3_a, L3_b, L4_a, L4_b
		size_t id_a;
		size_t id_b;
		double sortFactor;
		if(tokens[0] < tokens[1])
		{
		id_a = d->names_to_id({tokens[0]});
		id_b = d->names_to_id({tokens[1]});
		sortFactor = 1.0;
		}
		else
		{
		id_a = d->names_to_id({tokens[1]});
		id_b = d->names_to_id({tokens[0]});
		sortFactor = -1.0;
		}

		//component a
		m_rho[id_a][id_b].a_n.resize(4);
		m_rho[id_a][id_b].a_n[0] = std::stod(tokens[2]);
		m_rho[id_a][id_b].a_n[1] = std::stod(tokens[4]);
		m_rho[id_a][id_b].a_n[1] = sortFactor * std::stod(tokens[4]);
		m_rho[id_a][id_b].a_n[2] = std::stod(tokens[6]);
		m_rho[id_a][id_b].a_n[3] = std::stod(tokens[8]);
		//componet b
		m_rho[id_a][id_b].b_n.resize(4);
		m_rho[id_a][id_b].b_n[0] = std::stod(tokens[3]);
		m_rho[id_a][id_b].b_n[1] = std::stod(tokens[5]);
		m_rho[id_a][id_b].b_n[1] = sortFactor * std::stod(tokens[5]);
		m_rho[id_a][id_b].b_n[2] = std::stod(tokens[7]);
		m_rho[id_a][id_b].b_n[3] = std::stod(tokens[9]);

		//T_min, T_max
		m_rho[id_a][id_b].t_min = std::stod(tokens[10]);
		m_rho[id_a][id_b].t_max = std::stod(tokens[11]);
		m_rho[id_a][id_b].t_min = std::stod(tokens[8]);
		m_rho[id_a][id_b].t_max = std::stod(tokens[9]);

		//algorithm
		//reference
		@@ -106,18 +139,29 @@ Data_Store::View R_Kister_Data_Store::setView( const Vec_Name& names, const Vec_
		end_members.clear();
		end_members.resize(names.size());

		//Get the permutation to sort names alphabetically
		auto sp = utils::getSortPermutation(names);
		//Use that to sort the names and mole percents
		auto sort_names = utils::applySortPermuation(names,sp);
		endMem_moleFracs = utils::applySortPermuation(mole_percents,sp);;

		// For the functioning of this data store...views of end_members are stored
		for(size_t i=0; i<names.size(); ++i)
		{
		//TODO Assuming they are all valid single components for now.
		end_members[i] = (d->setView({names[i]},{1.0}));
		//Get the ids of the sorted names...so all the ids are in order
		end_members[i] = (d->setView({sort_names[i]},{1.0}));
		}
		endMem_moleFracs = mole_percents;

		// To adapt the interfaces a "minimal" view is returned to the client
		Data_Store::View v;

		if(std::all_of(end_members.begin(),end_members.end(),[]
		(Data_Store::View v){return !v.null();}))
		{
		v = view(0);
		v.mole_percents = mole_percents;
		}
		return v;
		}

		@@ -400,7 +444,7 @@ double R_Kister_Data_Store::RK_Polynomial::getRK_solution(double x, double y, do
		double summation = l_n[0];
		for(int i=1; i<l_n.size(); ++i)
		{
		summation += l_n[i]*std::pow(w_diff,i-1);
		summation += l_n[i]*std::pow(w_diff,i);
		}

		return (xy)summation;