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import shutil
import unittest
from pathlib import Path
from shutil import which
from unittest import TestCase
from shelxfile import Shelxfile
from shelxfile.refine.refine import get_xl_version_string, find_shelxl_exe
def clean_refine_files(basename='p21c'):
Path('{}.res'.format(basename)).unlink(missing_ok=True)
Path('{}.ins'.format(basename)).unlink(missing_ok=True)
Path('{}.lst'.format(basename)).unlink(missing_ok=True)
Path('{}.fcf'.format(basename)).unlink(missing_ok=True)
Path('{}.fcf6'.format(basename)).unlink(missing_ok=True)
Path('{}.cif'.format(basename)).unlink(missing_ok=True)
Path('{}.hkl'.format(basename)).unlink(missing_ok=True)
class TestRefine(TestCase):
def setUp(self) -> None:
if not find_shelxl_exe():
self.skipTest('SHELXL not found')
res = Path('tests/resources/complete_run/p21c.res')
shutil.copy(res, '.')
self.shx = Shelxfile(debug=True)
self.shx.read_file('./p21c.res')
def tearDown(self) -> None:
clean_refine_files('p21c')
def test_get_xl_version_string_with_no_path(self):
self.assertEqual('', get_xl_version_string(''))
@unittest.skip('')
def test_get_xl_version_string_with_real_path(self):
shx = which('shelxl') if which('shelxl') else which('xl')
self.assertEqual('2019/2', get_xl_version_string(shx))
def test_check_cycle_numbers(self):
self.assertEqual('L.S. 10', str(self.shx.cycles))
def test_set_cycle_numbers_directly(self):
self.shx.cycles.number = 3
self.assertEqual('L.S. 3', str(self.shx.cycles))
def test_set_cycle_numbers_by_set_function(self):
self.shx.cycles.set_refine_cycles(4)
self.assertEqual('L.S. 4', str(self.shx.cycles))
self.assertEqual('L.S. 4', self.shx._reslist[self.shx.cycles.index].__repr__())
def test_set_cycle_numbers_negative(self):
self.shx.cycles.set_refine_cycles(-1)
self.assertEqual('L.S. -1', str(self.shx.cycles))
def test_set_cycle_numbers_directly2(self):
self.shx.cycles.cycles = 3
self.assertEqual('L.S. 10', str(self.shx.cycles))
class TestRefineFinishedmodel(TestCase):
def setUp(self) -> None:
if not find_shelxl_exe():
self.skipTest('SHELXL not found')
res = Path('tests/resources/model_finished/p21c.res')
hkl = Path('tests/resources/model_finished/p21c.hkl')
shutil.copy(res, '.')
shutil.copy(hkl, '.')
self.shx = Shelxfile(debug=True)
self.shx.read_file('./p21c.res')
def tearDown(self) -> None:
clean_refine_files('p21c')
def test_refine_with_cycle_number_set_to_4_in_LScycles(self):
self.assertTrue('L.S. 10' in Path('p21c.res').read_text())
self.shx.cycles.set_refine_cycles(4)
self.shx.refine(backup_before=False)
txt = Path('p21c.res').read_text()
self.assertTrue('L.S. 4' in txt)
def test_refine_with_cycle_number_set_to_4_in_refine(self):
self.assertTrue('L.S. 10' in Path('p21c.res').read_text())
self.shx.refine(4, backup_before=False)
txt = Path('p21c.res').read_text()
self.assertTrue('L.S. 4' in txt)
def test_refine_with_ANIS_inserted_and_cycle_number_set_to_4_in_refine(self):
self.assertFalse('ANIS' in Path('p21c.res').read_text())
self.shx.insert_anis()
self.shx.refine(3, backup_before=False)
self.assertTrue('ANIS' in Path('p21c.ins').read_text())
self.assertFalse('ANIS' in Path('p21c.res').read_text())
def test_refine_with_cycle_number_set_to_0_in_refine(self):
self.assertTrue('L.S. 10' in Path('p21c.res').read_text())
self.refine = self.shx.refine(0, backup_before=False)
txt = Path('p21c.res').read_text()
self.assertTrue('L.S. 0' in txt)
if __name__ == '__main__':
print('foo')
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