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