estar_dataParser.h

/*
###############################################################################
#
#  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>
 
/*
    This module reads data from the elementData.h file and structures it
    for use in other modules. There are 100 sets of data in elementData.h
    (indexed by atomic number - 1), where each set corresponds to one element.
    * For example: the third set of data in elementData.h is the data for Lithium.
*/
 
struct ElementOscillatorData {
 
    int nmax[100];
 
    int numLevelsStandard;
 
    int nc[100][26];
 
    double bd[100][26];
};
 
ElementOscillatorData parseData();
 
/*
    This module parses and interprets a single chemical formula for a
    compound or element. The final product is a parseformula object.
*/
 
struct parseformula {
    std::string str_arr[100]; // stores the chemical symbol of each element
    // present in the compound/element
    int num_arr[100];         // stores the number of atoms of the corresponding
    // element in str_arr
    // * example: for H2O, num_arr = [2, 1]
    int elem_types;           // number of different types of elements present
    // * example: for H2O, elem_types = 2
};
 
parseformula parse(std::string str);