def exercise(): pdb_in = iotbx.pdb.hierarchy.input(pdb_string=pdb_raw) open("tmp.pdb", "w").write(pdb_in.hierarchy.as_pdb_string()) backrubs = backbone.find_backrubs(pdb_hierarchy=pdb_in.hierarchy) assert (len(backrubs) == 1) out = StringIO() backrubs[0].show(out=out) assert (out.getvalue() == """backrub A 4 (A,B): angle=-26.0\n"""), \ out.getvalue()
def exercise () : pdb_in = iotbx.pdb.hierarchy.input(pdb_string=pdb_raw) open("tmp.pdb", "w").write(pdb_in.hierarchy.as_pdb_string()) backrubs = backbone.find_backrubs( pdb_hierarchy=pdb_in.hierarchy) assert (len(backrubs) == 1) out = StringIO() backrubs[0].show(out=out) assert (out.getvalue() == """backrub A 4 (A,B): angle=-26.0\n"""), \ out.getvalue()
def append_residue_group(self, rg): self.residue_groups.append(residue_group_proxy(rg)) rg_backrubs = backbone.find_backrubs(residue_group=rg) self.backrubs.append(rg_backrubs)
def append_residue_group (self, rg) : self.residue_groups.append(residue_group_proxy(rg)) rg_backrubs = backbone.find_backrubs(residue_group=rg) self.backrubs.append(rg_backrubs)