def spgr_number(self) -> int:
if self['_space_group_IT_number'] and isnumeric(
self['_space_group_IT_number']):
return int(self['_space_group_IT_number'])
elif self['_symmetry_Int_Tables_number'] and isnumeric(
self['_symmetry_Int_Tables_number']):
return int(self['_symmetry_Int_Tables_number'])
else:
return self.spgr_number_from_symmops
def _general_format_out(self):
"""
Writes out a python file with a dictionary of a general format definition of all space groups.
"""
Path('testing2.py').unlink(missing_ok=True)
htxt = 'spgrps = {\n'
for space_group_obj in gemmi.spacegroup_table():
space_group_obj: gemmi.SpaceGroup
html = []
splitted_spgr = space_group_obj.xhm().split(' ')
if space_group_obj.short_name() == self._myshort(space_group_obj):
splitted_spgr = self.remove_setting(space_group_obj)
html.append(" '{}' : (\n (('{}', 'italic'),\n".format(space_group_obj.xhm(),
splitted_spgr.pop(0)))
if space_group_obj.short_name() == 'P21212(a)':
self.handle_p21212a_specially(html)
else:
for num, chars in enumerate(splitted_spgr):
if ':' in chars:
chars, append = chars.split(':')
if chars.startswith('-'):
html.append(" ({}, 'overline'),\n".format(chars[-1]))
else:
self._italize_chars_format(chars, html)
self._italize_chars_format(':' + append, html)
continue
if len(chars) == 1:
if isnumeric(chars):
html.append(" ('{}', 'regular'),\n".format(chars))
else:
html.append(" ('{}', 'italic'),\n".format(chars))
if len(chars) == 2 and self._get_screw(chars):
html.append(self._get_screw_format(chars))
if len(chars) == 2 and not self._get_screw(chars):
if chars.startswith('-'):
html.append(" ('{}', 'overline'),\n".format(chars[-1]))
else:
self._italize_chars_format(chars, html)
if len(chars) > 2:
txt = []
if self._get_screw(chars[:2]):
html.append(self._get_screw_format(chars[:2]))
chars = chars[:]
for chars in chars:
self._make_italic_format(chars, txt)
html.append("{}".format(''.join(txt)))
htxt = htxt + ''.join(html) \
+ " ), {{'itnumber': {}, 'crystal_system': '{}', " \
"'short-hm': '{}', 'is_reference': {}}},\n ),\n".format(space_group_obj.number,
space_group_obj.crystal_system_str(),
space_group_obj.short_name(),
space_group_obj.is_reference_setting(),
)
Path('testing2.py').write_text(htxt + '\n}')
def format_sum_formula(self, sum_formula: str) -> RichText:
sum_formula_group = [''.join(x[1]) for x in itertools.groupby(sum_formula, lambda x: x.isalpha())]
richtext = RichText('')
if sum_formula_group:
for _, word in enumerate(sum_formula_group):
if isnumeric(word):
richtext.add(word, subscript=True)
else:
richtext.add(word)
return richtext
else:
return RichText('No sum formula')
def add_sum_formula(formula_paragraph, sum_formula):
if sum_formula:
sum_formula_group = [
''.join(x[1])
for x in it.groupby(sum_formula, lambda x: x.isalpha())
]
for _, word in enumerate(sum_formula_group):
formrunsub = formula_paragraph.add_run(word)
if isnumeric(word):
formrunsub.font.subscript = True
else:
formula_paragraph.add_run('no sum formula')
def milliamps(self) -> float:
tmp = self.header['SOURCEM']
if isnumeric(tmp):
return round(float(tmp), 2)
else:
return 0.0
def kilovolts(self) -> float:
tmp = self.header['SOURCEK']
if isnumeric(tmp):
return round(float(tmp), 2)
else:
return 0.0
def test_isnumeric_false(self):
self.assertEqual(False, isnumeric('foo'))
self.assertEqual(False, isnumeric('!0'))
def test_isnumeric_true(self):
self.assertEqual(True, isnumeric('1.234'))
self.assertEqual(True, isnumeric('234'))
self.assertEqual(True, isnumeric('0'))
self.assertEqual(True, isnumeric('0.234(12)'))
self.assertEqual(True, isnumeric('0.234(?)'))