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#!/usr/bin/env python
import unittest
import os
import gemmi
class TestMisc(unittest.TestCase):
def test_pdb_code(self):
self.assertTrue(gemmi.is_pdb_code('9ALA'))
self.assertFalse(gemmi.is_pdb_code('BAD1'))
pdb_dir = os.getenv('PDB_DIR')
if not pdb_dir:
return
cif_4xyz = pdb_dir + '/structures/divided/mmCIF/xy/4xyz.cif.gz'
self.assertEqual(gemmi.expand_pdb_code_to_path('4XYZ', 'M'), cif_4xyz)
self.assertEqual(gemmi.expand_if_pdb_code('4XYZ'), cif_4xyz)
self.assertEqual(gemmi.expand_if_pdb_code('4XYZ', filetype='P'),
pdb_dir + '/structures/divided/pdb/xy/pdb4xyz.ent.gz')
def test_selections(self):
def selstr(s):
s2 = gemmi.Selection(s).str()
s3 = gemmi.Selection(s2).str()
self.assertEqual(s2, s3)
return s2
self.assertEqual(selstr('/1'), '/1/*//')
self.assertEqual(selstr('CA:*'), '//*//CA')
self.assertEqual(selstr('CA[C]:'), '//*//CA[C]:')
self.assertEqual(selstr('CA[C]:A'), '//*//CA[C]:A')
self.assertEqual(selstr('A;b>20'), '//A//;b>20')
self.assertEqual(selstr('/1;q>0.5'), '/1/*//;q>0.5')
self.assertEqual(selstr('[C];b<20'), '//*//[C];b<20')
self.assertEqual(selstr(':;b=20'), '//*//:;b=20')
self.assertEqual(selstr(':B'), '//*//:B')
self.assertEqual(selstr(':B;q=0'), '//*//:B;q=0')
self.assertEqual(selstr('A//CA'), '//A//CA')
self.assertEqual(selstr('(ALA)'), '//*/(ALA)/')
self.assertEqual(selstr('(ALA,GLY)'), '//*/(ALA,GLY)/')
self.assertEqual(selstr('15-55'), '//*/15.-55./')
self.assertEqual(selstr('15C-55B'), '//*/15.C-55.B/')
self.assertEqual(selstr('15.C-55.B'), '//*/15.C-55.B/')
self.assertEqual(selstr('///'), '////')
self.assertEqual(selstr('[Cu]'), '//*//[Cu]')
self.assertEqual(selstr('[Mg,O,X]'), '//*//[X,O,Mg]')
self.assertEqual(selstr('[!Xe]'), '//*//[!Xe]')
self.assertEqual(selstr('[!H,D]'), '//*//[!H,D]')
self.assertEqual(selstr(';q=0'), '//*//;q=0')
self.assertEqual(selstr('(ALA);polymer;b<30;q>0'),
'//*/(ALA)/;polymer;b<30;q>0')
self.assertEqual(selstr('[!H,D];!polymer,solvent'),
'//*//[!H,D];!polymer,solvent')
self.assertEqual(selstr('A/33.-120.A/[C]'), '//A/33.-120.A/[C]')
self.assertEqual(selstr('B/7'), '//B/7./')
self.assertEqual(selstr('/1/C/-72(DA)'), '/1/C/-72.(DA)/')
self.assertEqual(selstr('C/-72--30'), '//C/-72.--30./')
self.assertEqual(selstr('C/-72-2'), '//C/-72.-2./')
self.assertEqual(selstr('[metals]'), selstr('[!nonmetals]'))
self.assertEqual(selstr('[!metals]'), selstr('[nonmetals]'))
self.assertTrue('[X,H,B' in selstr('[!metals,He]'))
self.assertTrue('[!X,H,B' in selstr('[metals,He]'))
if __name__ == '__main__':
unittest.main()
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