Source code for roentgen.util.util

import numpy as np

import astropy.units as u

import roentgen

__all__ = [
    "is_an_element",
    "get_atomic_number",
    "is_in_known_compounds",
    "get_compound_index",
    "get_material_density",
    "get_element_symbol",
    "density_ideal_gas",
    "get_material_name",
    "get_material_symbol",
]




def is_an_element(element_str):
    """Returns True if the string represents an element"""
    result = False
    lower_case_list = list([s.lower() for s in roentgen.elements["symbol"]])
    if (len(element_str) <= 2) and (element_str.lower() in lower_case_list):
        result = True
    else:
        lower_case_list = list([s.lower() for s in roentgen.elements["name"]])
        if element_str.lower() in lower_case_list:
            result = True
    return result





def get_element_symbol(element):
    """Return the symbol of an element given its long or its atomic number."""
    lower_case_symbol_list = list([s.lower() for s in roentgen.elements["symbol"]])
    if isinstance(element, str):
        if element.lower() in lower_case_symbol_list:  # already a symbol
            return element.capitalize()
        elif is_an_element(element):
            lower_case_list = list([s.lower() for s in roentgen.elements["name"]])
            return roentgen.elements[lower_case_list.index(element.lower())]["symbol"].capitalize()
        else:
            raise ValueError(f"{element} not recognized.")
    elif isinstance(element, (int, np.integer)):
        if element < 0:
            raise ValueError(f"{element} of type {type(element)} not recognized.")
        return roentgen.elements["symbol"][element - 1]
    else:
        raise ValueError(f"{element} of type {type(element)} not recognized.")





def get_atomic_number(element_str):
    """Return the atomic number of the element"""
    # check to see if element_str is symbol
    if is_an_element(element_str):
        if len(element_str) <= 2:
            lower_case_list = list([s.lower() for s in roentgen.elements["symbol"]])
            atomic_number = roentgen.elements[lower_case_list.index(element_str.lower())]["z"]
        else:
            lower_case_list = list([s.lower() for s in roentgen.elements["name"]])
            atomic_number = roentgen.elements[lower_case_list.index(element_str.lower())]["z"]
    else:
        raise ValueError(f"{element_str} not recognized.")
    return atomic_number





def is_in_known_compounds(compound_str):
    """Returns True is the compound is in the list of known compounds"""
    lcase_symbols_list = list([s.lower() for s in roentgen.compounds["symbol"]])
    lcase_name_list = list([s.lower() for s in roentgen.compounds["name"]])
    case1 = compound_str.lower() in lcase_symbols_list
    case2 = compound_str.lower() in lcase_name_list
    return case1 or case2





def get_compound_index(compound_str):
    """Return the index of the compound in the compound table"""
    if is_in_known_compounds(compound_str):
        lower_case_symbols_list = list([s.lower() for s in roentgen.compounds["symbol"]])
        if compound_str.lower() in lower_case_symbols_list:
            return lower_case_symbols_list.index(compound_str.lower())
        lcase_name_list = list([s.lower() for s in roentgen.compounds["name"]])
        if compound_str.lower() in lcase_name_list:
            return lcase_name_list.index(compound_str.lower())
    else:
        raise ValueError(f"{compound_str} not recognized.")



def get_material_value(material_str, column_str):
    if is_an_element(material_str):
        ind = get_atomic_number(material_str) - 1
        return roentgen.elements[ind][column_str]
    elif is_in_known_compounds(material_str):
        # not using loc because table indexing is not yet stable
        # density = roentgen.compounds.loc[material_str]['density']
        index = get_compound_index(material_str)
        return roentgen.compounds[index][column_str]
    else:
        raise ValueError(f"{material_str} not recognized.")




def get_material_symbol(material_str):
    """Given a material name return the symbol"""
    return get_material_value(material_str, "symbol")





def get_material_name(material_str):
    """Given a material name return the official name"""
    return get_material_value(material_str, "name")





def get_material_density(material_str):
    """Given a material name return the default density"""
    return get_material_value(material_str, "density")





@u.quantity_input(pressure=u.pascal, temperature=u.deg_C, equivalencies=u.temperature())
def density_ideal_gas(pressure, temperature) -> u.kg / u.m**3:
    """Given the pressure and temperature of a dry gas, return the density using the ideal gas law"""
    R = 287.058 * u.J / u.kg / u.Kelvin
    result = pressure / (R * temperature.to(u.K, equivalencies=u.temperature()))
    return result.decompose()