#!/usr/bin/python3
# -*- coding: utf-8 -*-
'''Pychemqt, Chemical Engineering Process simulator
Copyright (C) 2009-2023, Juan José Gómez Romera <jjgomera@gmail.com>
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program 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 General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <http://www.gnu.org/licenses/>.
This library implement a chemical element with several properties
* id: atomic number
* name
* altname
* symbol
* serie
* group
* period
* block
* density_Solid
* density_Liq
* density_Gas
* appearance
* date
* country
* discover
* etymology
* atomic_mass
* atomic_volume
* atomic_radius
* covalent_radius
* vanderWaals_radius
* ionic_radii
* lattice_type
* space_group
* lattice_edges
* lattice_angles
* electron_configuration
* oxidation
* electronegativity
* electron_affinity
* first_ionization
* Tf
* Tb
* Heat_f
* Heat_b
* Cp
* k
* T_debye
* color
* notes
'''
import os
import sqlite3
from numpy import linspace, logspace, log
from tools.qt import QtCore
from lib.utilities import colors
# Connection to database with element data
connection = sqlite3.connect(os.path.join(
os.environ["pychemqt"], "dat", "elemental.db"))
databank = connection.cursor()
# Load system locale to implement a custon translation system (non qt)
locale = QtCore.QLocale.system().name().upper()
if "_" in locale:
locale = locale.split("_")[0]
databank.execute("PRAGMA table_info(TRANSLATION)")
translation = []
for i, name, type_, other, other2, primary_key in databank:
if "name_" in name:
translation.append(name.split("_")[-1])
if locale in translation:
tr_available = True
else:
tr_available = False
[docs]
def cleanFloat(flo):
if flo:
try:
value = float(flo)
except ValueError:
value = float(flo.split("(")[1].split(",")[0])
else:
value = 0
return value
color_serie = ["#DDDDDD", "#795681", "#B92D2D", "#B8873A", "#D7C848",
"#94738F", "#6186AC", "#88AE62", "#949692", "#BF924E",
"#C44343"]
color_phase = ["#DDDDDD", "#BB8F4A", "#7BB245", "#5D82A8"]
NUMERIC_VALUES = ["density_Solid", "density_Liq", "density_Gas", "date",
"atomic_mass", "atomic_volume", "atomic_radius",
"covalent_radius", "vanderWaals_radius", "electronegativity",
"electron_affinity", "first_ionization", "Tf", "Tb",
"Heat_f", "Heat_b", "Cp", "k", "T_debye"]
[docs]
def _configValues(Preferences):
PROP = Preferences.get("Applications", "elementalColorby")
NUM = Preferences.getint("Applications", "elementalDefinition")
LOG = Preferences.getboolean("Applications", "elementalLog")
PMIN = None
PMAX = None
if PROP == "phase":
CATEGORIES = ["", "Solid", "Liquid", "Gas"]
COLORS = color_phase
elif PROP in NUMERIC_VALUES:
databank.execute("SELECT %s FROM ELEMENTS" % PROP)
PMAX = 0
for st, in databank:
value = cleanFloat(st)
if value > PMAX:
PMAX = value
if LOG:
PMIN = 1
CATEGORIES = logspace(log(PMIN), log(PMAX), NUM)
else:
PMIN = 0
CATEGORIES = linspace(PMIN, PMAX, NUM)
COLORS = colors(NUM, scale=True)
elif PROP == "Element":
CATEGORIES = []
COLORS = []
else:
q = "SELECT %s, COUNT(*) c FROM ELEMENTS GROUP BY %s HAVING c > 0" % (
PROP, PROP)
databank.execute(q)
CATEGORIES = []
for category, count in databank:
CATEGORIES.append(category)
if PROP == "serie":
COLORS = color_serie
else:
COLORS = colors(len(CATEGORIES))
return CATEGORIES, PROP, COLORS, PMAX
[docs]
class Elemental(object):
"""Chemical element class"""
[docs]
def __init__(self, id):
"""
Parameters
----------
id : int
atomic number of element, [-]
"""
if id > 118:
id = 118
databank.execute("SELECT * FROM ELEMENTS WHERE id=='%i'" % id)
data = databank.fetchone()
self.id = int(data[0])
self.altname = data[2]
self.symbol = data[3]
self.serie = data[4]
self.group = int(data[5])
self.period = int(data[6])
self.block = data[7]
self.density_Solid = self._unit(data[8])
self.density_Liq = self._unit(data[9])
self.density_Gas = self._unit(data[10])
self.appearance = data[11]
self.date = data[12]
self.country = data[13]
self.discover = data[14]
self.etymology = data[15]
self.atomic_mass = self._unit(data[16])
self.atomic_volume = self._unit(data[17])
self.atomic_radius = self._unit(data[18])
self.covalent_radius = self._unit(data[19])
self.vanderWaals_radius = self._unit(data[20])
self.ionic_radii = data[21]
self.lattice_type = data[22]
self.space_group = data[23]
self.lattice_edges = eval(data[24])
self.lattice_volume = self.lattice_edges[0]*self.lattice_edges[1] * \
self.lattice_edges[2] / 1e9
self.lattice_angles = eval(data[25])
self.electron_configuration = data[26]
self.oxidation = data[27]
self.electronegativity = self._unit(data[28])
self.electron_affinity = self._unit(data[29])
self.first_ionization = self._unit(data[30])
self.Tf = self._unit(data[31])
self.Tb = self._unit(data[32])
if not self.Tf or not self.Tb:
self.phase = ""
elif self.Tf > 273.15:
self.phase = "Solid"
elif self.Tb < 273.15:
self.phase = "Gas"
else:
self.phase = "Liquid"
self.Heat_f = self._unit(data[33])
self.Heat_b = self._unit(data[34])
self.Cp = self._unit(data[35])
self.k = self._unit(data[36])
self.T_debye = self._unit(data[37])
self.color = data[38]
self.notes = data[39]
# Translation
self.name = data[1]
if tr_available:
qu = "SELECT name_%s FROM TRANSLATION WHERE id==%i" % (locale, id)
databank.execute(qu)
tr_name = databank.fetchone()[0]
if tr_name:
self.name = tr_name
# Isotopes
query = "SELECT * FROM ISOTOPES WHERE atomic_number==?" + \
"ORDER BY mass_number"
databank.execute(query, (self.id, ))
self.isotopes = []
for data in databank:
self.isotopes.append((int(data[4]), data[2], data[3]))
[docs]
def _unit(self, str):
aproximate = False
try:
value = float(str)
except:
if not str:
value = None
elif str[-1] == ")":
value = float(str.split("(")[1].split(",")[0])
aproximate = True
if aproximate:
value.code = "stimated"
return value
