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from pymol import cmd, testing, stored, preset
class TestPreset(testing.PyMOLTestCase):
def _assertSimpleReps(self):
self.assertEqual(cmd.count_atoms('rep cartoon'), 0)
self.assertEqual(cmd.count_atoms('rep ribbon & guide'), cmd.count_atoms('guide'))
self.assertEqual(cmd.count_atoms('rep sticks & organic'), cmd.count_atoms('organic'))
self.assertEqual(cmd.count_atoms('rep nonbonded & solvent'), cmd.count_atoms('solvent'))
def _assertPrettyReps(self):
self.assertEqual(cmd.count_atoms('rep cartoon & guide'), cmd.count_atoms('guide'))
self.assertEqual(cmd.count_atoms('rep ribbon'), 0)
self.assertEqual(cmd.count_atoms('rep sticks & organic'), cmd.count_atoms('organic'))
self.assertEqual(cmd.count_atoms('rep nonbonded'), 0)
self.assertEqual(cmd.count_atoms('rep nonbonded'), 0)
def testSimple(self):
cmd.load(self.datafile('1oky.pdb.gz'))
preset.simple('all')
self._assertSimpleReps()
def testTechnical(self):
cmd.load(self.datafile('1oky.pdb.gz'))
preset.technical('all')
self._assertSimpleReps()
self.assertTrue('1oky_pol_conts' in cmd.get_names('all'))
def testPublication(self):
cmd.load(self.datafile('1oky.pdb.gz'))
preset.publication('all')
self._assertPrettyReps()
self.assertTrue(cmd.get_setting_boolean('cartoon_smooth_loops', '1oky'))
self.assertTrue(cmd.get_setting_boolean('cartoon_fancy_helices', '1oky'))
def testPretty(self):
cmd.load(self.datafile('1oky.pdb.gz'))
preset.pretty('all')
self._assertPrettyReps()
self.assertFalse(cmd.get_setting_boolean('cartoon_smooth_loops', '1oky'))
self.assertFalse(cmd.get_setting_boolean('cartoon_fancy_helices', '1oky'))
def testLigands(self):
cmd.load(self.datafile('1oky.pdb.gz'))
preset.ligands('all')
self.assertEqual(cmd.count_atoms('rep cartoon'), 0)
self.assertGreater(cmd.count_atoms('rep ribbon'), 0)
self.assertEqual(cmd.count_atoms('rep sticks & organic'), cmd.count_atoms('organic'))
solvent_nb_count = cmd.count_atoms('rep nonbonded & solvent')
self.assertGreater(solvent_nb_count, 0)
self.assertLess(solvent_nb_count, cmd.count_atoms('solvent'))
self.assertGreater(cmd.count_atoms('rep lines & polymer'), 0)
self.assertEqual(cmd.count_atoms('(polymer be. 10 of hetatm) and rep lines'), 0)
self.assertTrue('1oky_pol_conts' in cmd.get_names('all'))
def testDefault(self):
cmd.load(self.datafile('1oky.pdb.gz'))
cmd.color("yellow", "1oky") # color index 6
preset.default('1oky')
self.assertEqual(cmd.count_atoms('rep cartoon'), 0)
self.assertEqual(cmd.count_atoms('rep ribbon'), 0)
self.assertEqual(cmd.count_atoms('rep sticks'), 0)
self.assertEqual(cmd.count_atoms('rep spheres'), 0)
self.assertEqual(cmd.count_atoms('rep lines'), cmd.count_atoms())
self.assertEqual(cmd.count_atoms('rep nonbonded & solvent'), cmd.count_atoms('solvent'))
# object color must be preserved for carbons
color_set = set()
cmd.iterate('elem C', 'color_set.add(color)', space=locals())
self.assertItemsEqual(color_set, [6])
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