def summary(pdb_file=None, pdb_hierarchy=None, crystal_symmetry=None):
header_info = None
if (pdb_hierarchy is None):
assert (pdb_file is not None)
pdb_in = file_reader.any_file(pdb_file, force_type="pdb")
pdb_in.assert_file_type("pdb")
pdb_hierarchy = pdb_in.file_object.hierarchy
pdb_hierarchy.atoms().reset_i_seq()
header_info = molprobity.pdb_header_info(pdb_file=pdb_file)
crystal_symmetry = pdb_in.file_object.crystal_symmetry()
else:
assert (pdb_file is None)
#
cache = pdb_hierarchy.atom_selection_cache()
sel = cache.selection('protein')
pdb_hierarchy = pdb_hierarchy.select(sel)
#
model = mmtbx.model.manager(model_input=pdb_hierarchy.as_pdb_input())
if crystal_symmetry and model.crystal_symmetry() is None:
model.set_crystal_symmetry(
crystal_symmetry) # Somehow pdb_hiearchy lacks cs
if not model.crystal_symmetry():
aaa = bbb
return molprobity.molprobity(model=model,
keep_hydrogens=False,
header_info=header_info).summarize()
def summary(pdb_file=None, pdb_hierarchy=None):
header_info = None
if (pdb_hierarchy is None):
assert (pdb_file is not None)
pdb_in = file_reader.any_file(pdb_file, force_type="pdb")
pdb_in.assert_file_type("pdb")
pdb_hierarchy = pdb_in.file_object.hierarchy
pdb_hierarchy.atoms().reset_i_seq()
header_info = molprobity.pdb_header_info(pdb_file=pdb_file)
else:
assert (pdb_file is None)
return molprobity.molprobity(None,
pdb_hierarchy=pdb_hierarchy,
keep_hydrogens=False,
header_info=header_info).summarize()
def summary (pdb_file=None, pdb_hierarchy=None) :
header_info = None
if (pdb_hierarchy is None) :
assert (pdb_file is not None)
pdb_in = file_reader.any_file(pdb_file, force_type="pdb")
pdb_in.assert_file_type("pdb")
pdb_hierarchy = pdb_in.file_object.hierarchy
pdb_hierarchy.atoms().reset_i_seq()
header_info = molprobity.pdb_header_info(
pdb_file=pdb_file)
else :
assert (pdb_file is None)
return molprobity.molprobity(
pdb_hierarchy=pdb_hierarchy,
keep_hydrogens=False,
header_info=header_info).summarize()