Commit fc23b1c5 authored by Henderson, Shane's avatar Henderson, Shane
Browse files

Modify input to allow new RK data

parent c61dc25e

include/default_data.hh

+3 −1
Original line number Diff line number Diff line
@@ -3,7 +3,7 @@ 


namespace saline

{

static const char* tst_data_rk = R"ORNL_format(

static const char* tst_data = R"ORNL_format(

//Pure Salts

//System      , id , Mol Mass , Mol Frac             , Melt(K) , Var(%) , Reference   , Boil(K) , Var(%) , Reference      , rho_a     , rho_b     , range(K)      , Var(%) , Reference     , mu1_a     , mu2_b     , mu2_a      , mu2_b      , mu2_c     , range(K)      , Var(%) , Reference    , k_a        , k_b        , range(K)     , Var(%) , Reference   , cp_a      , cp_b       , cp_c       , cp_d      , Var(%) , Reference

LiF           , 1  , 25.9390  , 1.0                  , 1121.20 , 1.00   , Douglas1954 , 1943.00 , 0.00   , Ruff1922       , 2.371E+00 , 5.000E-04 , 1123.6-1367.5 , 1.00   , Hill1967      , 1.149E-01 , 2.699E+04 , 0.000E+00  , 0.000E+00  , 0.000E+00 , 1133-1772     , 1.00   , Abe1981      , 1.882E+00  , -3.990E-04 , 1118.5-1900  , 20.00  , Gheribi2014 , 6.489E+01 , 0.000E+00  , 0.000E+00  , 0.000E+00 , 1.50   , Douglas1954
@@ -18,7 +18,9 @@ LiF-BeF2-ThF4 , 9 , 47.9244 , 0.7011-0.2388-0.0601 , 828.30 , 0.00 , Cantor 
LiF-BeF2-ThF4 , 10 , 63.5179  , 0.7006-0.1796-0.1198 , 806.40  , 0.00   , Cantor1973  , 0.0     , 0.0    , ----           , 4.044E+00 , 8.064E-04 , 806.4-1014.4  , 1.00   , Cantor1973    , 0.000E+00 , 0.000E+00 , 0.000E+00  , 0.000E+00  , 0.000E+00 , 0.0-0.0       , 0.0    , ----         , 0.000E+00  , 0.000E+00  , 0.0-0.0      , 0.0    , ----        , 0.000E+00 , 0.000E+00  , 0.000E+00  , 0.000E+00 , 0.0    , ----

LiF-BeF2-ThF4 , 11 , 71.4958  , 0.6998-0.1499-0.1503 , 816.60  , 0.00   , Cantor1973  , 0.0     , 0.0    , ----           , 4.441E+00 , 9.526E-04 , 816.6-1022.7  , 1.00   , Cantor1973    , 0.000E+00 , 0.000E+00 , 0.000E+00  , 0.000E+00  , 0.000E+00 , 0.0-0.0       , 0.0    , ----         , 0.000E+00  , 0.000E+00  , 0.0-0.0      , 0.0    , ----        , 0.000E+00 , 0.000E+00  , 0.000E+00  , 0.000E+00 , 0.0    , ----

LiF-BeF2-ThF4 , 12 , 61.9697  , 0.727-0.157-0.116    , 826.20  , 0.00   , Cantor1973  , 0.0     , 0.0    , ----           , 0.0       , 0.0       , 0.0-0.0       , 0.0    , ----          , 1.094E-01 , 3.402E+04 , 0.000E+00  , 0.000E+00  , 0.000E+00 , 826-946       , 15.00  , Cantor1973   , 0.000E+00  , 0.000E+00  , 0.0-0.0      , 0.0    , ----        , 0.000E+00 , 0.000E+00  , 0.000E+00  , 0.000E+00 , 0.0    , ----

)ORNL_format";



static const char* tst_data_rk = R"ORNL_format(

//RK parameters

//C 1 , C 2     , A1            , B1            , A2            , B2            , A3           , B3           , T min        , T max        , Reference

KF    , LiF     , -5.383100E-03 , -4.142700E-05 , +0.000000E+00 , +0.000000E+00 , 0.000000E+00 , 0.000000E+00 , 1.006150E+03 , 1.314150E+03 , 'Taniuchi, K.; Kanai, T. Density of Binary Molten Salts of Lithium Fluoride-Potassium Fluoride and Lithium Fluoride-Calcium Fluoride Systems. Denki Kagaku oyobi Kogyo Butsuri Kagaku 1977, 45 (6), 401-404. https://doi.org/10.5796/kogyobutsurikagaku.45.401'

include/r_kister_data_store.hh

+2 −2
Original line number Diff line number Diff line
@@ -38,8 +38,8 @@ class R_Kister_Data_Store : public Data_Store 
    // >>> CONSTRUCTORS

    R_Kister_Data_Store();



    void load(const std::string& fPath);

    void load(std::istream& inFile);

    void load(const std::string& rkfPath, const std::string& dfPath);

    void load(std::istream& rkinFile,std::istream& inFile);

    // >>> ACCESSORS



    // the number of entries in the data store

src/cpp/r_kister_data_store.cc

+38 −14
Original line number Diff line number Diff line
@@ -38,23 +38,29 @@ R_Kister_Data_Store::R_Kister_Data_Store() 
/*!

 * \brief helper function to load data into data store

 */

void R_Kister_Data_Store::load(const std::string& fPath)

void R_Kister_Data_Store::load(const std::string& rkfPath, const std::string& dfPath)

{

    std::ifstream inFile(fPath.data());

    load(inFile);

    //Set up a default data store

    d = Default_Data_Store();

    std::ifstream inFile(dfPath.data());



    std::ifstream rkinFile(rkfPath.data());

    load(rkinFile,inFile);



}

//---------------------------------------------------------------------------//

/*!

 * \brief helper function to load data Redlich-Kister parameters into data store

 */

void R_Kister_Data_Store::load(std::istream& inFile)

void R_Kister_Data_Store::load(std::istream& rkinFile,std::istream& inFile)

{

    //Set up a default data store TODO this may not always be desirable

    d = Default_Data_Store();

    // set up default store

    d.load(inFile);



    // Set up space for the mixing models

    int num_binaries = d.size();

    Vec_Name keys = d.getSaltKeys();

    int num_binaries = std::count_if(keys.begin(),keys.end(),[](std::string str)

        { return str.find("-") == str.npos;});



    m_rho.resize(num_binaries,std::vector<R_Kister_Data_Store::RK_Polynomial>(num_binaries));



    ////TODO no input for these, implemented only for downstream process
@@ -64,17 +70,17 @@ void R_Kister_Data_Store::load(std::istream& inFile) 


    // Jaunt through lines until we find the Redlich-Kister parameters

    std::string line;

    while( std::getline(inFile,line) )

    while( std::getline(rkinFile,line) )

    {

        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);

    std::getline(rkinFile,line);



    // Read the input data. TODO currently only uses density

    while( std::getline(inFile,line))

    while( std::getline(rkinFile,line))

    {

        auto tokens = utils::split(",",line);

        for(size_t i=0; i<tokens.size(); ++i)
@@ -125,7 +131,28 @@ void R_Kister_Data_Store::load(std::istream& inFile) 
 */

Data_Store::View R_Kister_Data_Store::setView( const Vec_Name& names, const Vec_Mole& mole_percents)

{

    // Clear the old end members

    end_members.clear();



    // Set up a view or returning useful data

    Data_Store::View v;



    // Look for the data in the default data first

    Vec_Name tempNames = names;

    if(d.valid(tempNames))

    {

      // See if the data is close enough to what is requested

      std::vector<std::pair<double,size_t>> test = utils::nearest_neighbor(

          mole_percents,d.getSaltComps(names));

      if(test[0].first < 0.01)

      {

        end_members.resize(1);

        endMem_moleFracs = {1.0};

      }

      end_members[0] = d.setView(names,mole_percents);

      v = end_members[0];

    }



    end_members.resize(names.size());

    endMem_moleFracs = mole_percents;
@@ -136,9 +163,6 @@ Data_Store::View R_Kister_Data_Store::setView( const Vec_Name& names, const Vec_ 
        if (valid(iname)) end_members[i] = (d.setView({names[i]},{1.0}));

    }



    // 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.nullView();}))

    {

src/fortran/cix/r_kister_data_store.cpp2f.xml

+2 −1
Original line number Diff line number Diff line
@@ -3,7 +3,8 @@ 
  <include_relative name="r_kister_data_store.hh"/>

  <class name="R_Kister_Data_Store" parent="Data_Store">

    <method name="load" return_type="void">

      <param name="path" type="char*"/>

      <param name="rkpath" type="char*"/>

      <param name="dfpath" type="char*"/>

    </method>

  </class>

src/fortran/r_kister_data_storeInterface.cpp

+3 −3
Original line number Diff line number Diff line
@@ -2,16 +2,16 @@ 
* This file has been dynamically generated by Class Interface Xml (CIX) 

* DO NOT MODIFY THIS FILE -- CHANGES WILL BE OVERWRITTEN UPON REGENERATION

* If changes need to occur, modify the appropriate CIX xml file

* Date Generated: Tue Jun 14 14:36:27 EDT 2022

* Date Generated: Wed Mar 29 11:07:39 EDT 2023

* If any issues are experiences with this generated file that cannot be fixed

* with adjustment of the CIX xml file, please contact Robert A. Lefebvre, raq@ornl.gov

*/

#include <string.h>

#include "r_kister_data_storeInterface.h"

using namespace saline;

void R_Kister_Data_Store_load(void * R_Kister_Data_Store_ptr,char* path)

void R_Kister_Data_Store_load(void * R_Kister_Data_Store_ptr,char* rkpath,char* dfpath)

{

    ((R_Kister_Data_Store*)R_Kister_Data_Store_ptr)->load(path);

    ((R_Kister_Data_Store*)R_Kister_Data_Store_ptr)->load(rkpath,dfpath);

}



void* R_Kister_Data_Store_initialize()