22 lines
623 B
Python
22 lines
623 B
Python
'''
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some elements assigned wrong from GRO files
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'''
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import os
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from pymol import cmd, CmdException, testing, stored
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@testing.requires_version('1.7.4')
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class TestElem(testing.PyMOLTestCase):
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def test(self):
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cmd.set('retain_order')
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cmd.load(self.datafile('MCRKY-Mg-Ca-Cl.gro'))
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elem_set = set()
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cmd.iterate('index 1-98', 'elem_set.add(elem)', space=locals())
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self.assertEqual(elem_set, set(['C', 'H', 'N', 'O', 'S']))
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elem_set = set()
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cmd.iterate('index 99-101', 'elem_set.add(elem)', space=locals())
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self.assertEqual(elem_set, set(['Ca', 'Cl', 'Mg']))
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