Exemplo n.º 1
0
def test_find_gaps_nogap():
    pdb_fh = get_fn('2igd/2igd_4tleap_uc.pdb')
    parm = pmd.load_file(pdb_fh)
    pdbfixer = AmberPDBFixer(parm)
    assert not pdbfixer.find_gaps()
Exemplo n.º 2
0
def test_find_gaps():
    pdb_fh = get_fn('2igd/2igd.pdb')
    parm = pmd.load_file(pdb_fh)
    parm_gap = parm[':1,3']
    pdbfixer = AmberPDBFixer(parm_gap)
    assert pdbfixer.find_gaps() == [(4.134579301452567, 'MET', 0, 'PRO', 1)]