1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
|
# ----------------------------------------------------------------------------
# "THE BEER-WARE LICENSE" (Revision 42):
# Daniel Kratzert <dkratzert@gmx.de> wrote this file. As long as you retain
# this notice you can do whatever you want with this stuff. If we meet some day,
# and you think this stuff is worth it, you can buy me a beer in return.
# ----------------------------------------------------------------------------
import os
import unittest
from pathlib import Path
from finalcif.cif.cif_file_io import CifContainer
from finalcif.datafiles.ccdc_mail import CCDCMail
data = Path('.')
class TestCCDC(unittest.TestCase):
def setUp(self) -> None:
self.cif = CifContainer(file=data / 'tests/examples/work/cu_BruecknerJK_153F40_0m.cif')
def test_ccdc_num(self):
ccdc = CCDCMail(self.cif)
self.assertEqual(1979688, ccdc.depnum)
self.assertEqual('CCDC Depository Request.eml', ccdc.emlfile.name)
class TestCCDCnoMail(unittest.TestCase):
def setUp(self) -> None:
self.cif = CifContainer(file=data / 'test-data/DK_Zucker2_0m.cif')
def test_ccdc_num(self):
ccdc = CCDCMail(self.cif)
self.assertEqual(0, ccdc.depnum)
self.assertEqual('', ccdc.emlfile.name)
def test_same_cell(self):
ccdc = CCDCMail(self.cif)
self.assertEqual(True, ccdc.is_same_cell(self.cif, [7.716, 8.664, 10.812]))
|
