def __iter__(self):
length = len(self.SYMBOLS)
for z, symbol in enumerate(self.SYMBOLS, 1):
prop = ElementSymbol(base.UNATTRIBUTED, Element(z), symbol)
logger.debug("Parsed: {0}".format(prop))
self.update(int((z - 1) / length * 100.0))
yield prop
def __iter__(self):
relative_path = os.path.join("..", "data", "dtsa_subshell.csv")
content = pkgutil.get_data(__name__, relative_path).decode("utf8")
reader = csv.reader(content.splitlines())
# skip first line
next(reader)
subshell_data = []
for row in reader:
atomic_number = int(row[0])
# noinspection PyPep8Naming
energy_eV = float(row[1])
subshell = str(row[2])
subshell_data.append([atomic_number, energy_eV, subshell])
length = len(subshell_data)
for atomic_number, energy_eV, subshell_dtsa in subshell_data:
subshell = _SUBSHELL_LOOKUP[subshell_dtsa]
element = Element(atomic_number)
prop = AtomicSubshellBindingEnergy(DTSA1992, element, subshell,
energy_eV)
logger.debug("Parsed: {0}".format(prop))
self.update(int((atomic_number - 1) / length * 100.0))
yield prop
def __iter__(self):
relpath = os.path.join("..", "data", "campbell.asc")
content = pkgutil.get_data(__name__, relpath).decode("utf8")
shell_width = []
for line in content.splitlines():
line = line.strip()
if not line:
continue
z = int(line[0:2])
for s in range(1, 17):
s_w = line[6 * s : 6 * s + 6].strip()
if s_w == "":
continue
shell_width.append([z, subshell_order[s - 1], float(s_w)])
length = len(shell_width)
for z, subshell, width in shell_width:
if width is None:
continue
subshell = _SUBSHELL_LOOKUP[subshell]
element = Element(z)
prop = AtomicSubshellRadiativeWidth(CAMPBELL2001, element, subshell, width)
logger.debug("Parsed: {0}".format(prop))
self.update(int((z - 1) / length * 100.0))
yield prop
def __iter__(self):
length = len(self.ATOMIC_WEIGHTS)
for z, aw in enumerate(self.ATOMIC_WEIGHTS, 1):
if aw is None:
continue
element = Element(z)
prop = ElementAtomicWeight(SARGENT_WELCH, element, aw)
logger.debug("Parsed: {0}".format(prop))
self.update(int((z - 1) / length * 100.0))
yield prop
def __iter__(self):
length = len(self.DENSITIES)
for z, rho in enumerate(self.DENSITIES, 1):
if rho is None:
continue
element = Element(z)
prop = ElementMassDensity(SARGENT_WELCH, element, rho * 1000.0)
logger.debug("Parsed: {0}".format(prop))
self.update(int((z - 1) / length * 100.0))
yield prop
def __iter__(self):
relative_path = os.path.join("..", "data", "dtsa_line.csv")
content = pkgutil.get_data(__name__, relative_path).decode("utf8")
reader = csv.reader(content.splitlines())
# skip first line
next(reader)
line_data = []
for row in reader:
try:
atomic_number = int(row[0])
# noinspection PyPep8Naming
energy_eV = float(row[1])
fraction = float(row[2])
line_label = str(row[3])
line_data.append(
[atomic_number, energy_eV, fraction, line_label])
except ValueError:
pass
unparse_lines = set()
length = 2 * len(line_data)
for atomic_number, energy_eV, fraction, line_label in line_data:
try:
transition = _TRANSITION_LOOKUP[line_label]
except KeyError:
# logger.debug('Line not found: {} for {}'.format(line_label, atomic_number))
unparse_lines.add(line_label)
continue
element = Element(atomic_number)
prop = XrayTransitionEnergy(DTSA1992, element, transition,
energy_eV)
# logger.debug('Parsed: {0}'.format(prop))
self.update(int((atomic_number - 1) / length * 100.0))
yield prop
prop = XrayTransitionRelativeWeight(DTSA1992, element, transition,
fraction)
# logger.debug('Parsed: {0}'.format(prop))
self.update(int((atomic_number - 1) / length * 100.0))
yield prop
logger.debug("Lines not found: {}".format(sorted(unparse_lines)))
def __iter__(self):
length = len(self.NAMES_EN)
for z, name_en in enumerate(self.NAMES_EN, 1):
element = Element(z)
language = Language("en")
prop = ElementName(WIKIPEDIA, element, language, name_en)
logger.debug("Parsed: {0}".format(prop))
yield prop
names = self._find_wikipedia_names(name_en)
for code, name in names.items():
if code not in self.LANGUAGES:
continue
language = Language(code)
prop = ElementName(WIKIPEDIA, element, language, name)
logger.debug("Parsed: {0}".format(prop))
yield prop
self.update(int((z - 1) / length * 100.0))
def __iter__(self):
relpath = os.path.join("..", "data", "nist_element_atomic_weight.html")
content = pkgutil.get_data(__name__, relpath).decode("utf8")
current_z = "1"
value = 0
atomic_weights = []
for line in content.splitlines():
z = re.search(r"Atomic\sNumber\s=\s([0-9]*)", line)
relative_mass = re.search(
r"Relative\sAtomic\sMass\s=\s([0-9]*.{0,1}[0-9]*)", line)
composition = re.search(
r"Isotopic\sComposition\s=\s([0-9]*.{0,1}[0-9]*)", line)
if z != None:
if current_z != z.group(1):
current_z = z.group(1)
if value == 0:
value = None
atomic_weights.append(value)
value = 0
elif relative_mass != None:
if relative_mass.group(1) == "":
r_m = 0.0
else:
r_m = float(relative_mass.group(1))
elif composition != None:
if composition.group(1) == "":
c = 0.0
else:
c = float(composition.group(1))
value = value + r_m * c
length = len(atomic_weights)
for z, aw in enumerate(atomic_weights, 1):
if aw is None:
continue
element = Element(z)
prop = ElementAtomicWeight(NIST, element, aw)
logger.debug("Parsed: {0}".format(prop))
self.update(int((z - 1) / length * 100.0))
yield prop
def test_element_symbol(element_symbol, reference):
assert element_symbol.reference == reference
assert element_symbol.element == Element(6)
assert element_symbol.value == "C"
def element_symbol(reference):
return ElementSymbol(reference, Element(6), "C")
def test_element_validate():
with pytest.raises(ValueError):
Element(0)
with pytest.raises(ValueError):
Element(119)
def test_element_hash(element):
assert hash(element) == hash(Element(6))
def test_element_eq(element):
assert element == Element(6)
def element():
return Element(6)
def test_element_symbol_validate(reference):
with pytest.raises(ValueError):
ElementSymbol(reference, Element(6), "")
ElementSymbol(reference, Element(6), "CCC")
ElementSymbol(reference, Element(6), "c")
def _extract_element(self, rows):
return Element(int(rows[0][0:3]))
def xrayline():
return XrayLine(Element(118), XrayTransition(2, 0, 1, 1, 0, 1), "a", "b",
0.1, 0.2, 0.3)