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