89 lines
2.4 KiB
Python
89 lines
2.4 KiB
Python
'''
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chempy.Atom defaults
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'''
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import os
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import sys
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from pymol import cmd, CmdException, testing, stored
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@testing.requires_version('1.8.2')
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class TestChempyAtom(testing.PyMOLTestCase):
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def _assert_iterate_equal(self, sele, key, value):
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stored.values = []
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cmd.iterate(sele, 'stored.values.append(' + key + ')')
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for v in stored.values:
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self.assertEqual(v, value)
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def test(self):
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cmd.fragment('gly', 'm1')
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cmd.alter('*', 'chain = "ABC"')
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cmd.alter('*', 'segi = "DEF"')
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m = cmd.get_model()
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self.assertEqual(m.atom[0].resn, "GLY")
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self.assertEqual(m.atom[0].chain, "ABC")
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self.assertEqual(m.atom[0].segi, "DEF")
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cmd.alter('*', 'resn = ""')
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cmd.alter('*', 'chain = ""')
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cmd.alter('*', 'segi = ""')
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cmd.alter('*', 'resi = "0"')
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m = cmd.get_model()
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self.assertEqual(m.atom[0].resn, "")
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self.assertEqual(m.atom[0].chain, "")
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self.assertEqual(m.atom[0].segi, "")
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self.assertEqual(m.atom[0].resi, "0")
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self.assertEqual(m.atom[0].resi_number, 0)
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cmd.alter('*', 'resn = "UNK"')
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cmd.alter('*', 'resi = "1A"')
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m = cmd.get_model()
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self.assertEqual(m.atom[0].resn, "UNK")
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self.assertEqual(m.atom[0].resi, "1A")
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self.assertEqual(m.atom[0].resi_number, 1)
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if m.atom[0].has('ins_code'): # not exported before 2.3
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self.assertEqual(m.atom[0].ins_code, "A")
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cmd.delete('*')
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cmd.load_model(m, 'm1')
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self._assert_iterate_equal('*', 'resi', '1A')
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self._assert_iterate_equal('*', 'resn', 'UNK')
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for a in m.atom:
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a.ins_code = "B"
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cmd.delete('*')
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cmd.load_model(m, 'm1')
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self._assert_iterate_equal('*', 'resi', '1B')
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cmd.alter('*', 'resi = "2"')
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m = cmd.get_model()
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self.assertEqual(m.atom[0].resi, "2")
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if m.atom[0].has('ins_code'): # not exported before 2.3
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self.assertEqual(m.atom[0].ins_code, "")
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for a in m.atom:
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del a.resi_number # pre 2.3
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a.resi = "3C"
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# >= 2.3 sets resi_number for resi
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if a.resi_number == 3:
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self.assertEqual(a.ins_code, 'C')
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cmd.delete('*')
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cmd.load_model(m, 'm1')
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self._assert_iterate_equal('*', 'resi', '3C')
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