def run(self):
t_0 = time()
self.ann = self.model.get_ss_annotation()
self._setup_model_h()
self.model.set_restraint_objects(self.model_h.get_restraint_objects())
self.model.process_input_model(make_restraints=True)
# set SS restratins
self.set_ss_restraints(self.ann)
self.model.setup_ncs_constraints_groups()
self.init_model_statistics = self.get_statistics(self.model)
#
# Cablam idealization
#
if self.params.debug:
self.shift_and_write_result(model=self.model, fname_suffix="start")
self.shift_and_write_result(model=self.model_h,
fname_suffix="start_h")
self.params.cablam_idealization.find_ss_after_fixes = False
ci_results = cablam_idealization(
model=self.model,
params=self.params.cablam_idealization,
log=self.log).get_results()
self.model = ci_results.model
self.after_cablam_statistics = self.get_statistics(self.model)
if self.params.debug:
self.shift_and_write_result(model=self.model,
fname_suffix="cablam_id")
# Here we are preparing maps if needed.
if self.user_supplied_map is not None:
self.prepare_user_map()
if self.reference_map is None and self.params.use_map_for_reference:
self.prepare_reference_map_3()
if self.params.run_minimization_first:
# running simple minimization and updating all
# self.master, self.working, etc...
# self.whole_pdb_h.reset_atom_i_seqs()
if self.init_ref_map is None:
self.prepare_init_reference_map()
print("Minimization first", file=self.log)
self.minimize(
model=self.model,
original_pdb_h=self.original_hierarchy,
excl_string_selection=None, # don't need if we have map
reference_map=self.init_ref_map,
)
self.init_gm_model_statistics = self.get_statistics(self.model)
if self.params.debug:
self.shift_and_write_result(model=self.model,
fname_suffix="init_gm")
if (self.init_gm_model_statistics is not None
and self.init_gm_model_statistics.ramachandran.outliers == 0
and self.init_gm_model_statistics.omega.twisted_general <= 0.01
and self.init_gm_model_statistics.omega.twisted_proline <= 0.01
and self.init_gm_model_statistics.omega.cis_general <= 0.01
and self.init_gm_model_statistics.omega.cis_proline <= 0.01
and self.init_gm_model_statistics.rotamer.outliers <= 0.01):
print("Simple minimization was enough", file=self.log)
# Early exit!!!
self.shift_and_write_result(model=self.model,
fname_suffix="all_idealized")
if self.params.output_model_h:
self.shift_and_write_result(model=self.model_h,
fname_suffix="all_idealized_h")
self.final_model_statistics = self.get_statistics(self.model)
# self.original_boxed_hierarchy.write_pdb_file(file_name="original_boxed_end.pdb")
self.time_for_run = time() - t_0
if self.params.output_pkl:
easy_pickle.dump(file_name="%s.pkl" %
self.params.output_prefix,
obj=self.get_stats_obj())
return
self.filtered_whole_ann = None
if self.ann is not None:
self.filtered_whole_ann = self.ann.deep_copy()
print("Original SS annotation", file=self.log)
print(self.ann.as_pdb_str(), file=self.log)
if self.params.filter_input_ss:
self.filtered_whole_ann = self.ann.filter_annotation(
hierarchy=self.model.get_hierarchy(),
asc=self.model.get_atom_selection_cache())
print("Filtered SS annotation", file=self.log)
print(self.filtered_whole_ann.as_pdb_str(), file=self.log)
self.model.set_ss_annotation(self.filtered_whole_ann)
# getting grm with SS restraints
self.update_ss_in_grm(self.filtered_whole_ann)
if (self.ann is None
or self.ann.get_n_helices() + self.ann.get_n_sheets() == 0
or not self.params.ss_idealization.enabled):
print(
"No secondary structure annotations found or SS idealization is disabled.",
file=self.log)
print("Secondary structure substitution step will be skipped",
file=self.log)
self.log.flush()
# here we want to do geometry minimization anyway!
negate_selection = None
if self.reference_map is None:
outlier_selection_txt = mmtbx.building.loop_closure.utils. \
rama_score_selection(self.model.get_hierarchy(), self.model.get_ramachandran_manager(), "outlier",1)
print("outlier_selection_txt",
outlier_selection_txt,
file=self.log)
negate_selection = "all"
if outlier_selection_txt != "" and outlier_selection_txt is not None:
negate_selection = "not (%s)" % outlier_selection_txt
# if self.params.run_minimization_first:
# self.minimize(
# model=self.model,
# original_pdb_h=self.whole_pdb_h,
# ncs_restraints_group_list=self.filtered_ncs_restr_group_list,
# excl_string_selection=negate_selection,
# reference_map=self.reference_map)
# self.original_boxed_hierarchy.write_pdb_file(file_name="original_boxed_h_1.pdb")
else:
if self.params.debug:
self.params.ss_idealization.file_name_before_regularization = \
"%s_ss_before_reg.pdb" % self.params.output_prefix
self.params.ss_idealization.skip_good_ss_elements = True
ssb.substitute_ss(model=self.model,
params=self.params.ss_idealization,
reference_map=self.master_map,
log=self.log)
self.log.flush()
self.after_ss_idealization = self.get_statistics(self.model)
self.shift_and_write_result(model=self.model,
fname_suffix="ss_ideal_stat")
# Write resulting pdb file.
if self.params.debug:
self.shift_and_write_result(
model=self.model,
fname_suffix="ss_ideal",
)
# self.params.loop_idealization.minimize_whole = not self.model.ncs_constraints_present() and self.params.loop_idealization.minimize_whole
self.params.loop_idealization.debug = self.params.debug or self.params.loop_idealization.debug
# self.params.loop_idealization.enabled = False
# self.params.loop_idealization.variant_search_level = 0
print("Starting loop idealization", file=self.log)
loop_ideal = loop_idealization(self.model,
params=self.params.loop_idealization,
reference_map=self.master_map,
log=self.log,
verbose=True)
self.log.flush()
if self.params.debug:
self.shift_and_write_result(model=self.model,
fname_suffix="rama_ideal")
self.after_loop_idealization = self.get_statistics(self.model)
# fixing remaining rotamer outliers
if (self.params.additionally_fix_rotamer_outliers
and self.after_loop_idealization.rotamer.outliers > 0.004):
self.idealize_rotamers()
self.after_rotamer_fixing = self.get_statistics(self.model)
ref_hierarchy_for_final_gm = self.original_boxed_hierarchy
if not self.params.use_starting_model_for_final_gm:
ref_hierarchy_for_final_gm = self.model.get_hierarchy().deep_copy()
ref_hierarchy_for_final_gm.reset_atom_i_seqs()
if self.model.ncs_constraints_present():
print("Using ncs", file=self.log)
# assert 0
else:
print("Not using ncs", file=self.log)
# assert 0
# need to update SS manager for the whole model here.
if self.params.use_ss_restraints:
ss_params = sec_str_master_phil.fetch().extract()
ss_params.secondary_structure.protein.remove_outliers = not self.params.ss_idealization.enabled
self.set_ss_restraints(ss_annotation=self.filtered_whole_ann,
params=ss_params.secondary_structure)
if self.params.run_minimization_last:
print("loop_ideal.ref_exclusion_selection",
loop_ideal.ref_exclusion_selection,
file=self.log)
print("Minimizing whole model", file=self.log)
self.minimize(
model=self.model,
original_pdb_h=ref_hierarchy_for_final_gm,
excl_string_selection=loop_ideal.ref_exclusion_selection,
reference_map=self.reference_map)
self.shift_and_write_result(model=self.model,
fname_suffix="all_idealized")
if self.params.output_model_h:
self.shift_and_write_result(model=self.model_h,
fname_suffix="all_idealized_h")
self.final_model_statistics = self.get_statistics(self.model)
self.time_for_run = time() - t_0
if self.params.output_pkl or self.params.debug:
easy_pickle.dump(file_name="%s.pkl" % self.params.output_prefix,
obj=self.get_stats_obj())
def run(self):
t_0 = time()
self.ann = self.model.get_ss_annotation()
self.get_grm()
self.model.setup_ncs_constraints_groups()
self.init_model_statistics = self.get_statistics(self.model)
#
# Cablam idealization
#
self.params.cablam_idealization.find_ss_after_fixes = False
ci_results = cablam_idealization(
model=self.model,
params=self.params.cablam_idealization,
log=self.log).get_results()
self.model = ci_results.model
self.after_cablam_statistics = self.get_statistics(self.model)
if self.params.debug:
self.shift_and_write_result(
model = self.model,
fname_suffix="cablam_id")
# Here we are preparing maps if needed.
if self.user_supplied_map is not None:
self.prepare_user_map()
if self.reference_map is None and self.params.use_map_for_reference:
self.prepare_reference_map_3()
if self.params.run_minimization_first:
# running simple minimization and updating all
# self.master, self.working, etc...
# self.whole_pdb_h.reset_atom_i_seqs()
if self.init_ref_map is None:
self.prepare_init_reference_map()
print >> self.log, "Minimization first"
self.minimize(
model=self.model,
original_pdb_h=self.original_hierarchy,
excl_string_selection=None, # don't need if we have map
reference_map=self.init_ref_map,
)
self.init_gm_model_statistics = self.get_statistics(self.model)
if self.params.debug:
self.shift_and_write_result(
model = self.model,
fname_suffix="init_gm")
if (self.init_gm_model_statistics is not None
and self.init_gm_model_statistics.ramachandran.outliers == 0
and self.init_gm_model_statistics.omega.twisted_general <= 0.01
and self.init_gm_model_statistics.omega.twisted_proline <= 0.01
and self.init_gm_model_statistics.omega.cis_general <= 0.01
and self.init_gm_model_statistics.omega.cis_proline <= 0.01
and self.init_gm_model_statistics.rotamer.outliers <= 0.01):
print >> self.log, "Simple minimization was enough"
# Early exit!!!
self.shift_and_write_result(
model=self.model,
fname_suffix="all_idealized")
self.final_model_statistics = self.get_statistics(self.model)
# self.original_boxed_hierarchy.write_pdb_file(file_name="original_boxed_end.pdb")
self.time_for_run = time() - t_0
if self.params.output_pkl:
easy_pickle.dump(
file_name="%s.pkl" % self.params.output_prefix,
obj = self.get_stats_obj())
return
self.filtered_whole_ann = None
if self.ann is not None:
self.filtered_whole_ann = self.ann.deep_copy()
print >> self.log, "Original SS annotation"
print >> self.log, self.ann.as_pdb_str()
if self.params.filter_input_ss:
self.filtered_whole_ann = self.ann.filter_annotation(
hierarchy=self.model.get_hierarchy(),
asc=self.model.get_atom_selection_cache())
print >> self.log, "Filtered SS annotation"
print >> self.log, self.filtered_whole_ann.as_pdb_str()
self.model.set_ss_annotation(self.filtered_whole_ann)
# getting grm with SS restraints
self.update_ss_in_grm(self.filtered_whole_ann)
if (self.ann is None or
self.ann.get_n_helices() + self.ann.get_n_sheets() == 0 or
not self.params.ss_idealization.enabled):
print >> self.log, "No secondary structure annotations found or SS idealization is disabled."
print >> self.log, "Secondary structure substitution step will be skipped"
self.log.flush()
# here we want to do geometry minimization anyway!
negate_selection = None
if self.reference_map is None:
outlier_selection_txt = mmtbx.building.loop_closure.utils. \
rama_score_selection(self.model, self.model.get_ramachandran_manager(), "outlier",1)
print >> self.log, "outlier_selection_txt", outlier_selection_txt
negate_selection = "all"
if outlier_selection_txt != "" and outlier_selection_txt is not None:
negate_selection = "not (%s)" % outlier_selection_txt
# if self.params.run_minimization_first:
# self.minimize(
# model=self.model,
# original_pdb_h=self.whole_pdb_h,
# ncs_restraints_group_list=self.filtered_ncs_restr_group_list,
# excl_string_selection=negate_selection,
# reference_map=self.reference_map)
# self.original_boxed_hierarchy.write_pdb_file(file_name="original_boxed_h_1.pdb")
else:
if self.params.debug:
self.params.ss_idealization.file_name_before_regularization = \
"%s_ss_before_reg.pdb" % self.params.output_prefix
self.params.ss_idealization.skip_good_ss_elements = True
ssb.substitute_ss(
model = self.model,
params=self.params.ss_idealization,
verbose=self.params.verbose,
reference_map=self.master_map,
log=self.log)
self.log.flush()
self.after_ss_idealization = self.get_statistics(self.model)
self.shift_and_write_result(
model=self.model,
fname_suffix="ss_ideal_stat")
# Write resulting pdb file.
if self.params.debug:
self.shift_and_write_result(
model=self.model,
fname_suffix="ss_ideal",
)
# self.params.loop_idealization.minimize_whole = not self.model.ncs_constraints_present() and self.params.loop_idealization.minimize_whole
self.params.loop_idealization.debug = self.params.debug or self.params.loop_idealization.debug
# self.params.loop_idealization.enabled = False
# self.params.loop_idealization.variant_search_level = 0
print >> self.log, "Starting loop idealization"
loop_ideal = loop_idealization(
self.model,
params=self.params.loop_idealization,
reference_map=self.master_map,
log=self.log,
verbose=True)
self.log.flush()
if self.params.debug:
self.shift_and_write_result(
model = self.model,
fname_suffix="rama_ideal")
self.after_loop_idealization = self.get_statistics(self.model)
# fixing remaining rotamer outliers
if (self.params.additionally_fix_rotamer_outliers and
self.after_loop_idealization.rotamer.outliers > 0.004):
print >> self.log, "Fixing rotamers..."
self.log.flush()
if self.params.debug:
self.shift_and_write_result(
model = self.model,
fname_suffix="just_before_rota")
# run reduce
assert (libtbx.env.has_module(name="reduce"))
input_str = self.model.model_as_pdb(do_not_shift_back=True)
build = "phenix.reduce" + " -quiet -build -allalt -NUC -"
output = easy_run.fully_buffered(build,
stdin_lines=input_str)
p = mmtbx.model.manager.get_default_pdb_interpretation_params()
p.pdb_interpretation.use_neutron_distances=True
p.pdb_interpretation.ncs_search = self.params_for_model.pdb_interpretation.ncs_search
p.pdb_interpretation.ncs_search.exclude_selection="water"
h_input = iotbx.pdb.input(lines=output.stdout_lines, source_info=None)
h_model = mmtbx.model.manager(model_input = h_input,
process_input=True,
restraint_objects=self.model._restraint_objects,
pdb_interpretation_params=p)
sel = h_model.get_hd_selection()
h_model.setup_ncs_constraints_groups(filter_groups=True)
h_model._update_master_sel()
result = mmtbx.refinement.real_space.fit_residues.run(
vdw_radii = h_model.get_vdw_radii(),
bselection = h_model.get_master_selection(),
pdb_hierarchy = h_model.get_hierarchy(),
crystal_symmetry = self.model.crystal_symmetry(),
map_data = self.master_map,
rotamer_manager = mmtbx.idealized_aa_residues.rotamer_manager.load(),
sin_cos_table = scitbx.math.sin_cos_table(n=10000),
backbone_sample = False,
mon_lib_srv = h_model.get_mon_lib_srv(),
log = self.log)
self.model.set_sites_cart(
sites_cart = result.pdb_hierarchy.select(~sel).atoms().extract_xyz(),
update_grm = True)
self.model.set_sites_cart_from_hierarchy(multiply_ncs=True)
if self.params.debug:
self.shift_and_write_result(
model = self.model,
fname_suffix="rota_ideal")
self.after_rotamer_fixing = self.get_statistics(self.model)
ref_hierarchy_for_final_gm = self.original_boxed_hierarchy
if not self.params.use_starting_model_for_final_gm:
ref_hierarchy_for_final_gm = self.model.get_hierarchy().deep_copy()
ref_hierarchy_for_final_gm.reset_atom_i_seqs()
if self.model.ncs_constraints_present():
print >> self.log, "Using ncs"
# assert 0
else:
print >> self.log, "Not using ncs"
# assert 0
# need to update SS manager for the whole model here.
if self.params.use_ss_restraints:
ss_params = sec_str_master_phil.fetch().extract()
ss_params.secondary_structure.protein.remove_outliers = not self.params.ss_idealization.enabled
self.set_ss_restraints(
ss_annotation=self.filtered_whole_ann,
params=ss_params.secondary_structure)
if self.params.run_minimization_last:
print >> self.log, "loop_ideal.ref_exclusion_selection", loop_ideal.ref_exclusion_selection
print >> self.log, "Minimizing whole model"
self.minimize(
model = self.model,
original_pdb_h=ref_hierarchy_for_final_gm,
excl_string_selection=loop_ideal.ref_exclusion_selection,
reference_map = self.reference_map)
self.shift_and_write_result(
model = self.model,
fname_suffix="all_idealized")
self.final_model_statistics = self.get_statistics(self.model)
self.time_for_run = time() - t_0
if self.params.output_pkl or self.params.debug:
easy_pickle.dump(
file_name="%s.pkl" % self.params.output_prefix,
obj = self.get_stats_obj())