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()
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)]