#!/usr/bin/env python
# -*- coding: utf-8 -*-
# This file is part of the Cortix toolkit environment
# https://cortix.org
#
# All rights reserved, see COPYRIGHT for full restrictions.
# https://github.com/dpploy/cortix/blob/master/COPYRIGHT.txt
#
# Licensed under the University of Massachusetts Lowell LICENSE:
# https://github.com/dpploy/cortix/blob/master/LICENSE.txt
'''
Author: Valmor de Almeida dealmeidav@ornl.gov; vfda
Nuclides container.
The purpose of the this container is to store and query a table of nuclides.
Typically the table is filled in with data from an ORIGEN calculation or
some other fission/transmutation code.
VFdALib support classes
Sat Jun 27 14:46:49 EDT 2015
'''
#*********************************************************************************
import os
import sys
import io
import time
import datetime
import math
import random
import pandas
from cortix.support.periodictable import ELEMENTS
from cortix.support.periodictable import SERIES
#*********************************************************************************
[docs]class Nuclides:
#*********************************************************************************
# Construction
#*********************************************************************************
def __init__(self,
propertyDensities=pandas.DataFrame()
):
assert isinstance(
propertyDensities, type(
pandas.DataFrame())), 'fatal.'
self.attributeNames = \
['nuclides',
'isotopes',
'massDens',
'massCC',
'radioactivityDens',
'thermalDens',
'heatDens',
'gammaDens']
self.chemicalElementSeries = \
['alkali metals', 'alkali earth metals', 'lanthanides', 'actinides',
'transition metals', 'noble gases', 'metalloids', 'fission products', 'nonmetals',
'oxide fission products', 'halogens', 'minor actinides', 'volatile fission products', 'poor metals']
self.propertyDensities = propertyDensities
return
#*********************************************************************************
# Public member functions
#*********************************************************************************
[docs] def GetAttribute(self, name, symbol=None, series=None):
return self.__GetAttribute(name, symbol, series)
# def __str__( self ):
# s = ' %5s %5s %5s '+' molar mass: %6s '+' molar cc: %6s '+' mass cc: %6s '+' flag: %s '+'# atoms: %s'+' atoms: %s\n'
# return s % (self.name, self.formulaName, self.phase, self.molarMass, self.molarCC, self.massCC, self.flag, self.nAtoms, self.atoms)
#
# def __repr__( self ):
# s = ' %5s %5s %5s '+' molar mass: %6s '+' molar cc: %6s '+' mass cc: %6s '+' flag: %s '+'# atoms: %s'+' atoms: %s\n'
# return s % (self.name, self.formulaName, self.phase, self.molarMass, self.molarCC, self.massCC, self.flag, self.nAtoms, self.atoms)
#*********************************************************************************
# Private helper functions (internal use: __)
#*********************************************************************************
# Get property either overall or on a nuclide basis
def __GetAttribute(self, attributeName, symbol=None, series=None):
assert attributeName in self.attributeNames, ' attribute name: %r; options: %r; fail.' % (
attributeName, self.attributeNames)
if symbol is not None:
assert series is None, 'fail.'
if series is not None:
assert symbol is None, 'fail.'
if attributeName == 'isotopes':
assert symbol is not None, 'need an element symbol.'
# .................................................................................
# isotopes python list
if attributeName == 'isotopes':
nuclidesNames = self.propertyDensities.index
isotopes = [x for x in nuclidesNames if x.split(
'-')[0].strip() == symbol]
return isotopes
# .................................................................................
# nuclides python list
if attributeName == 'nuclides':
if series is not None:
# CREATE A HELPER FUNCTION FOR THIS; NOTE THIS IS USED BELOW
# TOO!!!
nuclidesNames = self.propertyDensities.index
seriesNameMap = {
'alkali metals': 'Alkali metals',
'alkali earth metals': 'Alkaline earth metals',
'lanthanides': 'Lanthanides',
'actinides': 'Actinides',
'transition metals': 'Transition metals',
'noble gases': 'Noble gases',
'metalloids': 'Metalloids',
'fission products': 'fission products',
'nonmetals': 'Nonmetals',
'oxide fission products': 'oxide fission products',
'halogens': 'Halogens',
'minor actinides': 'minor actnides',
'volatile fission products': 'volatile fission products',
'poor metals': 'Poor metals'}
#
if series == 'fission products':
nuclides = [x for x in nuclidesNames if SERIES[ELEMENTS[x.split(
'-')[0].strip()].series] != seriesNameMap['actinides']]
#
elif series == 'oxide fission products':
collec = [seriesNameMap['actinides'],
seriesNameMap['halogens'],
seriesNameMap['noble gases']
]
nuclides = [x for x in nuclidesNames if SERIES[ELEMENTS[x.split(
'-')[0].strip()].series] not in collec]
collec = ['C', 'N', 'O', 'H']
nuclides = [x for x in nuclides if x.split(
'-')[0].strip() not in collec]
#
elif series == 'volatile fission products':
collec = [seriesNameMap['actinides'],
seriesNameMap['alkali metals'],
seriesNameMap['alkali earth metals'],
seriesNameMap['lanthanides'],
seriesNameMap['metalloids'],
seriesNameMap['transition metals'],
seriesNameMap['poor metals']
]
nuclides = [x for x in nuclidesNames if SERIES[ELEMENTS[x.split(
'-')[0].strip()].series] not in collec]
collec = ['C', 'O']
nuclides = [x for x in nuclides if x.split(
'-')[0].strip() not in collec]
#
elif series == 'minor actinides':
nuclides = [x for x in nuclidesNames if SERIES[ELEMENTS[x.split(
'-')[0].strip()].series] == seriesNameMap['actinides']]
collec = ['U', 'Pu']
nuclides = [x for x in nuclides if x.split(
'-')[0].strip() not in collec]
#
else:
nuclides = [x for x in nuclidesNames if SERIES[ELEMENTS[x.split(
'-')[0].strip()].series] == seriesNameMap[series]]
return nuclides
if series is None:
nuclidesNames = self.propertyDensities.index
return list(nuclidesNames)
# .................................................................................
# mass or mass concentration
if attributeName == 'massCC':
colName = 'Mass CC [g/cc]'
# .................................................................................
# radioactivity
if attributeName == 'radioactivityDens':
colName = 'Radioactivity Dens. [Ci/cc]'
# .................................................................................
# thermal
if attributeName == 'thermalDens' or attributeName == 'heatDens':
colName = 'Thermal Dens. [W/cc]'
# .................................................................................
# gamma
if attributeName == 'gammaDens':
colName = 'Gamma Dens. [W/cc]'
# .................................................................................
##########################################################################
# .................................................................................
# .................................................................................
# all nuclide content added
if symbol is None and series is None:
density = 0.0
density = self.propertyDensities[colName].sum()
return float(density) # avoid numpy.float64 type
# .................................................................................
# get chemical element series
if series is not None:
density = 0.0
assert series in self.chemicalElementSeries, 'series: %r; fail.' % (
series)
seriesNameMap = {
'alkali metals': 'Alkali metals',
'alkali earth metals': 'Alkaline earth metals',
'lanthanides': 'Lanthanides',
'actinides': 'Actinides',
'transition metals': 'Transition metals',
'noble gases': 'Noble gases',
'metalloids': 'Metalloids',
'fission products': 'fission products',
'nonmetals': 'Nonmetals',
'oxide fission products': 'oxide fission products',
'halogens': 'Halogens',
'minor actinides': 'minor actnides',
'volatile fission products': 'volatile fission products',
'poor metals': 'Poor metals'}
if series in self.chemicalElementSeries:
nuclidesNames = self.propertyDensities.index
#
if series == 'fission products':
nuclides = [x for x in nuclidesNames if SERIES[ELEMENTS[x.split(
'-')[0].strip()].series] != seriesNameMap['actinides']]
#
elif series == 'oxide fission products':
collec = [seriesNameMap['actinides'],
seriesNameMap['halogens'],
seriesNameMap['noble gases']
]
nuclides = [x for x in nuclidesNames if SERIES[ELEMENTS[x.split(
'-')[0].strip()].series] not in collec]
collec = ['C', 'N', 'O', 'H']
nuclides = [x for x in nuclides if x.split(
'-')[0].strip() not in collec]
#
elif series == 'volatile fission products':
collec = [seriesNameMap['actinides'],
seriesNameMap['alkali metals'],
seriesNameMap['alkali earth metals'],
seriesNameMap['lanthanides'],
seriesNameMap['metalloids'],
seriesNameMap['transition metals'],
seriesNameMap['poor metals']
]
nuclides = [x for x in nuclidesNames if SERIES[ELEMENTS[x.split(
'-')[0].strip()].series] not in collec]
collec = ['C', 'O']
nuclides = [x for x in nuclides if x.split(
'-')[0].strip() not in collec]
#
elif series == 'minor actinides':
nuclides = [x for x in nuclidesNames if SERIES[ELEMENTS[x.split(
'-')[0].strip()].series] == seriesNameMap['actinides']]
collec = ['U', 'Pu']
nuclides = [x for x in nuclides if x.split(
'-')[0].strip() not in collec]
#
else:
nuclides = [x for x in nuclidesNames if SERIES[ELEMENTS[x.split(
'-')[0].strip()].series] == seriesNameMap[series]]
# print('fission products ',nuclides)
for nuclide in nuclides:
density += self.propertyDensities.loc[nuclide, colName]
return float(density) # avoid numpy.float64 type
# .................................................................................
# get specific nuclide (either the isotopes of the nuclide or the specific
# isotope) property
if symbol is not None:
density = 0.0
# single isotope
if len(symbol.split('-')) == 2:
density = self.propertyDensities.loc[symbol, colName]
# many isotopes
else:
nuclidesNames = self.propertyDensities.index
# print(self.propertyDensities)
isotopes = [
x for x in nuclidesNames if x.split('-')[0].strip() == symbol]
# print(isotopes)
for isotope in isotopes:
density += self.propertyDensities.loc[isotope, colName]
return float(density) # avoid numpy.float64.type
#======================= end class Nuclide =======================================
