mmtbx.utils
index
/net/chevy/raid1/rwgk/dist/mmtbx/utils.py

 
Modules
       
cctbx.adptbx
boost
cctbx
cctbx.crystal
iotbx.crystal_symmetry_from_any
iotbx.pdb.crystal_symmetry_from_pdb
scitbx.python_utils.easy_pickle
cctbx.eltbx
cctbx.array_family.flex
iotbx
libtbx
scitbx.matrix
cctbx.miller
mmtbx
mmtbx.monomer_library
iotbx.mtz
mmtbx.solvent.ordered_solvent
os
iotbx.pdb
mmtbx.refinement.print_statistics
random
iotbx.reflection_file_reader
iotbx.reflection_file_utils
cctbx.sgtbx
sys
cctbx.uctbx
mmtbx_utils_ext
cctbx.xray
iotbx.pdb.xray_structure

 
Classes
       
__builtin__.object
determine_data_and_flags
process_pdb_file_srv

 
class determine_data_and_flags(__builtin__.object)
     Methods defined here:
__init__(self, reflection_file_server, parameters=None, data_parameter_scope='', flags_parameter_scope='', data_description=None, working_point_group=None, symmetry_safety_check=None, remark_r_free_flags_md5_hexdigest=None, extract_r_free_flags=True, keep_going=False, log=None)
data_as_f_obs(self, f_obs)
extract_data(self)
extract_flags(self, data, data_description='R-free flags')
flags_as_r_free_flags(self, f_obs, r_free_flags, missing_show_max_lines=10)
get_r_free_flags(self)
verify_r_free_flags_md5_hexdigest(self, ignore_pdb_hexdigest, current, records)

Data descriptors defined here:
__dict__
dictionary for instance variables (if defined)
__weakref__
list of weak references to the object (if defined)

 
class process_pdb_file_srv(__builtin__.object)
     Methods defined here:
__init__(self, crystal_symmetry=None, pdb_parameters=None, pdb_interpretation_params=None, stop_for_unknowns=None, log=None, cif_objects=None, cif_parameters=None, mon_lib_srv=None, ener_lib=None)
process_pdb_files(self, pdb_file_names=None, raw_records=None)

Data descriptors defined here:
__dict__
dictionary for instance variables (if defined)
__weakref__
list of weak references to the object (if defined)

 
Functions
       
StringIO(...)
StringIO([s]) -- Return a StringIO-like stream for reading or writing
add_occupancy_selection(result, size, selection, hd_special=None)
assert_xray_structures_equal(x1, x2, selection=None, sites=True, adp=True, occupancies=True)
atom_selection(all_chain_proxies, string)
combine_hd_exchangable(hierarchy)
correct_drifted_waters(...)
correct_drifted_waters( (vec3_double)sites_frac_all, (vec3_double)sites_frac_peaks, (bool)water_selection, (unit_cell)unit_cell) -> None :
 
    C++ signature :
        void correct_drifted_waters(scitbx::af::ref<scitbx::vec3<double>, scitbx::af::trivial_accessor>,scitbx::af::const_ref<scitbx::vec3<double>, scitbx::af::trivial_accessor>,scitbx::af::const_ref<bool, scitbx::af::trivial_accessor>,cctbx::uctbx::unit_cell)
determine_experimental_phases(reflection_file_server, parameters, log, parameter_scope, working_point_group, symmetry_safety_check, ignore_all_zeros=True)
explain_how_to_generate_array_of_r_free_flags(log, flags_parameter_scope)
get_atom_selection(pdb_file_name, selection_string, iselection=False)
get_atom_selections(all_chain_proxies, xray_structure, selection_strings=None, iselection=True, one_group_per_residue=False, hydrogens_only=False, one_selection_array=False, log=None)
list_3d_as_bool_selection(list_3d, size)
miller_array_symmetry_safety_check(miller_array, data_description, working_point_group, symmetry_safety_check, log)
occupancy_selections(all_chain_proxies, xray_structure, ignore_hydrogens=True, add_water=False, other_individual_selection_strings=None, other_group_selection_strings=None, expect_exangable_hd=False, as_flex_arrays=True)
print_header(line, out=None)
print_programs_start_header(log, text)
select_water_by_distance(...)
select_water_by_distance( (vec3_double)sites_frac_all, (std_string)element_symbols_all, (size_t)water_selection_o, (float)dist_max, (float)dist_min_mac, (float)dist_min_sol, (unit_cell)unit_cell) -> size_t :
 
    C++ signature :
        scitbx::af::shared<unsigned long> select_water_by_distance(scitbx::af::shared<scitbx::vec3<double> >,scitbx::af::shared<std::string>,scitbx::af::shared<unsigned long>,double,double,double,cctbx::uctbx::unit_cell)
set_log(args)
write_pdb_file(xray_structure, pdb_hierarchy, pdb_atoms=None, write_cryst1_record=True, selection=None, atoms_reset_serial=True, out=None)

 
Data
        cif_params = <libtbx.phil.scope object at 0x26ae1f0>
data_and_flags = <libtbx.phil.scope object at 0x264ee20>
experimental_phases_params = <libtbx.phil.scope object at 0x26ae050>
pdb_params = <libtbx.phil.scope object at 0x26ae120>