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41 lines
1.6 KiB
Python
41 lines
1.6 KiB
Python
import os
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import sys
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from pymol import cmd, testing, stored
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@testing.requires('incentive')
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class TestPh4(testing.PyMOLTestCase):
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@testing.requires_version('1.7.4')
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def test_load_hypothesis_xyz(self):
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from epymol import ph4
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ph4.load_hypothesis_xyz(
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self.datafile('phase/hypothesis.xyz'),
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ref=self.datafile('phase/ALL.xyz'))
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extent = cmd.get_extent('hypothesis')
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self.assertArrayEqual(extent,
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[[-4.218, -2.742, -3.702], [10.536, 6.152, 3.536]],
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delta=1e-2)
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@testing.requires_version('1.7.4')
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def test_load_hypothesis_xvol(self):
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from epymol import ph4
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ph4.load_hypothesis_xvol(
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self.datafile('phase/1M7Q_hypo.xvol'))
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extent = cmd.get_extent('1M7Q_hypo')
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self.assertArrayEqual(extent,
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[[33.622, 23.055, 23.741], [54.344, 38.530, 37.948]],
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delta=1e-2)
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@testing.requires_version('1.8.6')
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def test_load_hypothesis_phypo(self):
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from epymol import ph4
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ph4.load_phypo(
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self.datafile('phase/ADHHRR_1_trans.phypo'),
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'g1', zoom=-1, mimic=1, atom_props='', _self=cmd)
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self.assertEqual(cmd.count_atoms('g1.ADHHRR_1 and name A2+H6'), 2)
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self.assertEqual(cmd.count_atoms('g1.endo-1'), 35)
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self.assertEqual(cmd.count_atoms('g1.endo-2'), 37)
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self.assertEqual(cmd.count_atoms('g1.endo-36'), 28)
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self.assertEqual(cmd.count_atoms('g1.ADHHRR_1_xvol'), 936)
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self.assertTrue('g1.ADHHRR_1_cgo' in cmd.get_names_of_type('object:cgo'))
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