estar.h

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/*
###############################################################################
#
#  EGSnrc estar
#  Copyright (C) 2026 National Research Council Canada
#
#  This file is part of EGSnrc.
#
#  EGSnrc is free software: you can redistribute it and/or modify it under
#  the terms of the GNU Affero General Public License as published by the
#  Free Software Foundation, either version 3 of the License, or (at your
#  option) any later version.
#
#  EGSnrc is distributed in the hope that it will be useful, but WITHOUT ANY
#  WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
#  FOR A PARTICULAR PURPOSE.  See the GNU Affero General Public License for
#  more details.
#
#  You should have received a copy of the GNU Affero General Public License
#  along with EGSnrc. If not, see <http://www.gnu.org/licenses/>.
#
###############################################################################
#
#  Author:          Sehmimul Hoque, 2022
#
#  Contributors:    Martin J. Berger
#                   Johnathan S. Coursey
#                   Reid Townson
#                   Ernesto Mainegra-Hing
#
#  Based on the original ESTAR code by Martin J. Berger,
#  National Institute of Standards and Technology (NIST). Including
#  modifications by Johnathan S. Coursey.
#
###############################################################################
*/
 
#pragma once
#include <string>
#include "estar_formulaCalcs.h"
#include "estar_dataParser.h"
 
void outputDensityFile(float mediaDensity, double *densityCorr, double *enGrid,
                       float *meanIval, formula_calc fc, std::string outputFilename);
 
 
int estarCalculation(int isCompound, int NEP, float mediaDensity,
                     std::string *elementArray, double *massFraction,
                     float *numOfAtoms, double *densityCorr, double *enGrid,
                     float *meanIval, float *ipotval, int mediaNum,
                     std::string outputFilename);
 
 
struct bspol {
    double density_corr; 
    int lb_index;        
    int ub_index;        
};
 
 
bspol fbspol(double s, const std::vector<double> &x, const std::vector<double> &a,
             const std::vector<double> &b, const std::vector<double> &c,
             const std::vector<double> &d);
 
 
struct scof {
    std::vector<double> a; 
    std::vector<double> b; 
    std::vector<double> c; 
    std::vector<double> d; 
    explicit scof(int n) : a(n), b(n), c(n), d(n) {}
};
 
 
scof fscof(int nmax, const vector<double> &x, const vector<double> &f);
 
 
double objective_function(double tau, const vector<double> &f,
                          const vector<double> &eps, int nmax, double x);
 
 
double bisec(double lowerbound, double upperbound, double tolerance,
             double tau, const std::vector<double> &f,
             const std::vector<double> &eps, int nmax);