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import unittest
from contextlib import suppress
from pathlib import Path
from unittest import TestCase
from shelxfile.misc.misc import wrap_line
from shelxfile.shelx.sdm import SDM
from shelxfile import Shelxfile
@unittest.skip("Rust version does not work atm.")
class MySDMtest(TestCase):
def setUp(self) -> None:
self.maxDiff = None
self.head = """
REM Solution 1 R1 0.081, Alpha = 0.0146 in P31c
REM Flack x = -0.072 ( 0.041 ) from Parsons' quotients
REM C19.667 N2.667 P4
TITL p-31c-neu in P-31c
CELL 0.71073 12.5067 12.5067 24.5615 90.000 90.000 120.000
ZERR 2 0.0043 0.0043 0.0085 0.000 0.000 0.000
LATT -1
SFAC C H N P Cl
UNIT 120 186 14 12 12
TEMP -173.000
OMIT 0 0 2
L.S. 10
BOND $H
ACTA
CONF
LIST 4
FMAP 2
PLAN 40
WGHT 0.034600 0.643600
FVAR 0.22604 0.76052 0.85152\n"""
self.tail = """\n
HKLF 4
REM p-31c-neu in P-31c
REM R1 = 0.0308 for 4999 Fo > 4sig(Fo) and 0.0343 for all 5352 data
REM 287 parameters refined using 365 restraints
END
WGHT 0.0348 0.6278
"""
def test_SDM(self):
shx = Shelxfile()
shx.read_file('tests/resources/p-31c.res')
sdm = SDM(shx)
needsymm = sdm.calc_sdm()
packed_atoms = sdm.packer(sdm, needsymm)
# print(needsymm)
# [[8, 5, 5, 5, 1], [16, 5, 5, 5, 1], [7, 4, 5, 5, 3]]
# print(len(shx.atoms))
# print(len(packed_atoms))
for at in packed_atoms:
if at.qpeak:
continue
# print(wrap_line(str(at)))
self.head += wrap_line(str(at)) + '\n'
self.head += self.tail
p = Path('tests/resources/test-sdm1.res')
print('Zeit für sdm:', round(sdm.sdmtime, 3), 's')
self.assertEqual(p.read_text(), self.head)
# print(sdm.bondlist)
# print(len(sdm.bondlist), '(170) Atome in p-31c.res, (208) in I-43d.res')
@unittest.skip("Rust version does not work atm.")
def test_SDM_rustversion(self):
from shelxfile.shelx.sdm_rust import SDMR
shx = Shelxfile()
shx.read_file('tests/resources/p-31c.res')
sdm = SDMR(shx)
needsymm = sdm.calc_sdm()
packed_atoms = sdm.packer(sdm, needsymm)
for at in packed_atoms:
if at.qpeak:
print(at)
continue
self.head += wrap_line(str(at)) + '\n'
self.head += self.tail
p = Path('tests/resources/test-sdm1.res')
print('Zeit für sdm:', round(sdm.sdmtime, 3), 's')
self.assertEqual(p.read_text(), self.head)
# print(sdm.bondlist)
# print(len(sdm.bondlist), '(170) Atome in p-31c.res, (208) in I-43d.res')
def test_vector_length(self):
shx = Shelxfile()
shx.read_string(self.head + self.tail)
sdm = SDM(shx)
self.assertEqual(7.343581289102655, sdm.vector_length(-0.3665069999999999, 0.293439, -0.06597900000000001))
"""@unittest.skip("Rust version does not work atm.")
def test_vector_length2(self):
Cell = namedtuple('UnitCell', 'a, b, c, alpha, beta, gamma')
cell = Cell(1.0, 1.0, 1.0, 90.0, 90.0, 90.0)
print(get_vector_length(cell, 1.0, 1.0, 1.0))
self.assertEqual(1.7320508075688774, get_vector_length(cell, 1.0, 1.0, 1.0))
@unittest.skip("Rust version does not work atm.")
def test_vector_length3(self):
Cell = namedtuple('UnitCell', 'a, b, c, alpha, beta, gamma')
cell = Cell(12.5067, 12.5067, 24.5615, 90.0, 90.0, 120.0)
print(get_vector_length(cell, 0.32436, 0.31780200000000003, 0.32296800000000003))
self.assertEqual(8.891366756044848, get_vector_length(cell, 0.32436, 0.31780200000000003, 0.32296800000000003))"""
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