def get_string(self, sort_keys=False, pretty=False):
"""
Returns a string representation of the Tags. The reason why this
method is different from the __str__ method is to provide options
for pretty printing.
Args:
sort_keys: Set to True to sort the Feff parameters alphabetically.
Defaults to False.
pretty: Set to True for pretty aligned output. Defaults to False.
Returns:
String representation of Tags.
"""
keys = self.keys()
if sort_keys:
keys = sorted(keys)
lines = []
for k in keys:
if isinstance(self[k], list):
lines.append([k, " ".join([str(i) for i in self[k]])])
else:
lines.append([k, self[k]])
if pretty:
return tabulate(lines)
else:
return str_delimited(lines, None, " ")
def get_string(self, sort_keys=True, pretty=True):
"""
Returns a string representation of the Feff_tag file. The reason why
this method is different from the __str__ method is to provide options
for pretty printing.
Args:
sort_keys: Set to True to sort the Feff parameters alphabetically.
Defaults to False.
pretty: Set to True for pretty aligned output, False for no.
Returns:
String representation of FeffTags.
"""
keys = self.keys()
if sort_keys:
keys = sorted(keys)
lines = []
for k in keys:
if isinstance(self[k], list):
lines.append([k, " ".join([str(i) for i in self[k]])])
else:
lines.append([k, self[k]])
if pretty:
return str_aligned(lines)
else:
return str_delimited(lines, None, " ")
def get_string(self, pretty=False):
"""
Returns a string representation of self. The reason why this
method is different from the __str__ method is to provide options for pretty printing.
Args:
pretty:
Set to True for pretty aligned output.
"""
lines = []
app = lines.append
# Write the Abinit objects first.
for obj in self.abiobjects:
app([80*"#", ""])
app(["#", "%s" % obj.__class__.__name__])
app([80*"#", ""])
for (k, v) in obj.to_abivars().items():
app(self._format_kv(k, v))
# Extra variables.
if self.extra_abivars:
app([80*"#", ""])
app(["#", "Extra_Abivars"])
app([80*"#", ""])
for (k, v) in self.extra_abivars.items():
app(self._format_kv(k, v))
if pretty:
return str_aligned(lines, header=None)
else:
return str_delimited(lines, header=None, delimiter=5*" ")
def get_string(self, pretty=False):
"""
Returns a string representation of self. The reason why this
method is different from the __str__ method is to provide options for pretty printing.
Args:
pretty:
Set to True for pretty aligned output.
"""
lines = []
app = lines.append
# Write the Abinit objects first.
for obj in self.abiobjects:
app([80 * "#", ""])
app(["#", "%s" % obj.__class__.__name__])
app([80 * "#", ""])
for (k, v) in obj.to_abivars().items():
app(self._format_kv(k, v))
# Extra variables.
if self.extra_abivars:
app([80 * "#", ""])
app(["#", "Extra_Abivars"])
app([80 * "#", ""])
for (k, v) in self.extra_abivars.items():
app(self._format_kv(k, v))
if pretty:
return str_aligned(lines, header=None)
else:
return str_delimited(lines, header=None, delimiter=5 * " ")
def get_string(self, sort_keys=False, pretty=False):
"""
Returns a string representation of the INCAR. The reason why this
method is different from the __str__ method is to provide options for
pretty printing.
Args:
sort_keys:
Set to True to sort the INCAR parameters alphabetically.
Defaults to False.
pretty:
Set to True for pretty aligned output. Defaults to False.
"""
keys = self.keys()
if sort_keys:
keys = sorted(keys)
lines = []
for k in keys:
if k == "MAGMOM" and isinstance(self[k], list):
value = []
for m, g in itertools.groupby(self[k]):
value.append("{}*{}".format(len(tuple(g)), m))
lines.append([k, " ".join(value)])
elif isinstance(self[k], list):
lines.append([k, " ".join([str(i) for i in self[k]])])
else:
lines.append([k, self[k]])
if pretty:
return str_aligned(lines)
else:
return str_delimited(lines, None, " = ")
def test_str_aligned_delimited(self):
data = [["a", "bb"], ["ccc", "dddd"]]
ans = """ a bb
ccc dddd"""
self.assertEqual(str_aligned(data), ans)
self.assertEqual(str_aligned(data, header=["X", "Y"]),
' X Y\n----------\n a bb\nccc dddd')
self.assertEqual(str_delimited(data), 'a\tbb\nccc\tdddd')
def test_str_aligned_delimited(self):
data = [["a", "bb"], ["ccc", "dddd"]]
ans = """ a bb
ccc dddd"""
self.assertEqual(str_aligned(data), ans)
self.assertEqual(str_aligned(data, header=["X", "Y"]),
' X Y\n----------\n a bb\nccc dddd')
self.assertEqual(str_delimited(data), 'a\tbb\nccc\tdddd')
def get_string(self, pretty=False):
"""
Returns a string representation of self. The reason why this
method is different from the __str__ method is to provide options for pretty printing.
Args:
pretty: Set to True for pretty aligned output.
"""
lines = []
app = lines.append
# extra_abivars can contain variables that are already defined
# in the object. In this case, the value in extra_abivars is used
# TODO: Should find a more elegant way to avoid collission between objects
# and extra_abivars
extra_abivars = self.extra_abivars.copy()
# Write the Abinit objects first.
for obj in self.abiobjects:
#print(obj)
app([80*"#", ""])
app(["#", "%s" % obj.__class__.__name__])
app([80*"#", ""])
for (k, v) in obj.to_abivars().items():
v = extra_abivars.pop(k, v)
app(self._format_kv(k, v))
# Extra variables.
if self.extra_abivars:
app([80*"#", ""])
app(["#", "Extra_Abivars"])
app([80*"#", ""])
for (k, v) in extra_abivars.items():
app(self._format_kv(k, v))
#lines = self._cut_lines(lines)
if pretty:
return str_aligned(lines, header=None)
else:
return str_delimited(lines, header=None, delimiter=5*" ")
def get_string(self, sort_keys=False, pretty=False):
"""
Returns a string representation of the Tags. The reason why this
method is different from the __str__ method is to provide options
for pretty printing.
Args:
sort_keys: Set to True to sort the Feff parameters alphabetically.
Defaults to False.
pretty: Set to True for pretty aligned output. Defaults to False.
Returns:
String representation of Tags.
"""
keys = self.keys()
if sort_keys:
keys = sorted(keys)
lines = []
for k in keys:
if isinstance(self[k], dict):
if k in ["ELNES", "EXELFS"]:
lines.append([k, self._stringify_val(self[k]["ENERGY"])])
beam_energy = self._stringify_val(self[k]["BEAM_ENERGY"])
beam_energy_list = beam_energy.split()
if int(beam_energy_list[1]) == 0: # aver=0, specific beam direction
lines.append([beam_energy])
lines.append([self._stringify_val(self[k]["BEAM_DIRECTION"])])
else:
# no cross terms for orientation averaged spectrum
beam_energy_list[2] = str(0)
lines.append([self._stringify_val(beam_energy_list)])
lines.append([self._stringify_val(self[k]["ANGLES"])])
lines.append([self._stringify_val(self[k]["MESH"])])
lines.append([self._stringify_val(self[k]["POSITION"])])
else:
lines.append([k, self._stringify_val(self[k])])
if pretty:
return tabulate(lines)
else:
return str_delimited(lines, None, " ")
