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- StringIO(...)
- StringIO([s]) -- Return a StringIO-like stream for reading or writing
- add_scatterers_ext(...)
- add_scatterers_ext( (unit_cell)unit_cell, (space_group)space_group, (xray_scatterer)scatterers, (site_symmetry_table)site_symmetry_table, (site_symmetry_table)site_symmetry_table_for_new, (float)min_distance_sym_equiv, (float)u_star_tolerance, (bool)assert_min_distance_sym_equiv) -> None :
C++ signature :
void add_scatterers_ext(cctbx::uctbx::unit_cell,cctbx::sgtbx::space_group,scitbx::af::ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,cctbx::sgtbx::site_symmetry_table {lvalue},cctbx::sgtbx::site_symmetry_table,double,double,bool)
- apply_symmetry_sites(...)
- apply_symmetry_sites( (site_symmetry_table)site_symmetry_table, (xray_scatterer)scatterers) -> None :
C++ signature :
void apply_symmetry_sites(cctbx::sgtbx::site_symmetry_table,scitbx::af::ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>)
- apply_symmetry_u_stars(...)
- apply_symmetry_u_stars( (site_symmetry_table)site_symmetry_table, (xray_scatterer)scatterers [, (float)u_star_tolerance=0]) -> None :
C++ signature :
void apply_symmetry_u_stars(cctbx::sgtbx::site_symmetry_table,scitbx::af::ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor> [,double=0])
- apply_u_extra(...)
- apply_u_extra( (unit_cell)arg1, (float)arg2, (miller_index)arg3, (complex_double)arg4 [, (float)arg5]) -> None :
C++ signature :
void apply_u_extra(cctbx::uctbx::unit_cell,double,scitbx::af::const_ref<cctbx::miller::index<int>, scitbx::af::trivial_accessor>,scitbx::af::ref<std::complex<double>, scitbx::af::trivial_accessor> [,double])
- asu_mappings_process(...)
- asu_mappings_process( (direct_space_asu_asu_mappings)asu_mappings, (xray_scatterer)scatterers, (site_symmetry_table)site_symmetry_table) -> None :
C++ signature :
void asu_mappings_process(cctbx::crystal::direct_space_asu::asu_mappings<double, int> {lvalue},scitbx::af::const_ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,cctbx::sgtbx::site_symmetry_table)
- calc_u_base(...)
- calc_u_base( (float)arg1, (float)arg2 [, (float)arg3 [, (float)arg4]]) -> float :
C++ signature :
double calc_u_base(double,double [,double [,double]])
- change_basis(...)
- change_basis( (xray_scatterer)scatterers, (change_of_basis_op)cb_op) -> xray_scatterer :
C++ signature :
scitbx::af::shared<cctbx::xray::scatterer<double, std::string, std::string> > change_basis(scitbx::af::const_ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,cctbx::sgtbx::change_of_basis_op)
- expand_to_p1(...)
- expand_to_p1( (unit_cell)unit_cell, (space_group)space_group, (xray_scatterer)scatterers, (site_symmetry_table)site_symmetry_table, (bool)append_number_to_labels) -> xray_scatterer :
C++ signature :
scitbx::af::shared<cctbx::xray::scatterer<double, std::string, std::string> > expand_to_p1(cctbx::uctbx::unit_cell,cctbx::sgtbx::space_group,scitbx::af::const_ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,cctbx::sgtbx::site_symmetry_table,bool)
- is_positive_definite_u(...)
- is_positive_definite_u( (xray_scatterer)scatterers, (unit_cell)unit_cell) -> bool :
C++ signature :
scitbx::af::shared<bool> is_positive_definite_u(scitbx::af::const_ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,cctbx::uctbx::unit_cell)
is_positive_definite_u( (xray_scatterer)scatterers, (unit_cell)unit_cell, (float)u_cart_tolerance) -> bool :
C++ signature :
scitbx::af::shared<bool> is_positive_definite_u(scitbx::af::const_ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,cctbx::uctbx::unit_cell,double)
- minimization_add_gradients(...)
- minimization_add_gradients( (xray_scatterer)scatterers, (object)xray_gradients, (vec3_double)site_gradients, (object)u_iso_gradients, (sym_mat3_double)u_aniso_gradients, (object)occupancy_gradients) -> None :
C++ signature :
void minimization_add_gradients(scitbx::af::const_ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,scitbx::af::ref<double, scitbx::af::trivial_accessor>,scitbx::af::const_ref<scitbx::vec3<double>, scitbx::af::trivial_accessor>,scitbx::af::const_ref<double, scitbx::af::trivial_accessor>,scitbx::af::const_ref<scitbx::sym_mat3<double>, scitbx::af::trivial_accessor>,scitbx::af::const_ref<double, scitbx::af::trivial_accessor>)
- minimization_extract_site_gradients(...)
- minimization_extract_site_gradients( (xray_scatterer)scatterers, (object)xray_gradients) -> vec3_double :
C++ signature :
scitbx::af::shared<scitbx::vec3<double> > minimization_extract_site_gradients(scitbx::af::const_ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,scitbx::af::const_ref<double, scitbx::af::trivial_accessor>)
- minimization_shift_scales(...)
- minimization_shift_scales( (xray_scatterer)scatterers, (int)n_parameters, (float)site_cart, (float)u_iso, (float)u_cart, (float)occupancy, (float)fp, (float)fdp) -> double :
C++ signature :
scitbx::af::shared<double> minimization_shift_scales(scitbx::af::const_ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,unsigned long,double,double,double,double,double,double)
- n_undefined_multiplicities(...)
- n_undefined_multiplicities( (xray_scatterer)scatterers) -> int :
C++ signature :
unsigned long n_undefined_multiplicities(scitbx::af::const_ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>)
- rotate(...)
- rotate( (unit_cell)unit_cell, (object)rotation_matrix, (xray_scatterer)scatterers) -> xray_scatterer :
C++ signature :
scitbx::af::shared<cctbx::xray::scatterer<double, std::string, std::string> > rotate(cctbx::uctbx::unit_cell,scitbx::mat3<double>,scitbx::af::const_ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>)
- set_scatterer_grad_flags(...)
- set_scatterer_grad_flags( (xray_scatterer)scatterers [, (bool)site=False [, (bool)u_iso=False [, (bool)u_aniso=False [, (bool)occupancy=False [, (bool)fp=False [, (bool)fdp=False [, (bool)tan_u_iso=False [, (int)param=0]]]]]]]]) -> None :
C++ signature :
void set_scatterer_grad_flags(scitbx::af::ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor> [,bool=False [,bool=False [,bool=False [,bool=False [,bool=False [,bool=False [,bool=False [,int=0]]]]]]]])
- shift_occupancies(...)
- shift_occupancies( (xray_scatterer)scatterers, (float)q_shift [, (size_t)selection]) -> None :
C++ signature :
void shift_occupancies(scitbx::af::ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,double [,scitbx::af::const_ref<unsigned long, scitbx::af::trivial_accessor>])
- shift_us(...)
- shift_us( (xray_scatterer)scatterers, (unit_cell)unit_cell, (float)u_shift) -> None :
C++ signature :
void shift_us(scitbx::af::ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,cctbx::uctbx::unit_cell,double)
shift_us( (xray_scatterer)scatterers, (unit_cell)unit_cell, (float)u_shift, (size_t)selection) -> None :
C++ signature :
void shift_us(scitbx::af::ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,cctbx::uctbx::unit_cell,double,scitbx::af::const_ref<unsigned long, scitbx::af::trivial_accessor>)
- tidy_us(...)
- tidy_us( (xray_scatterer)scatterers, (unit_cell)unit_cell, (site_symmetry_table)site_symmetry_table, (float)u_min, (float)u_max) -> None :
C++ signature :
void tidy_us(scitbx::af::ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,cctbx::uctbx::unit_cell,cctbx::sgtbx::site_symmetry_table,double,double)
- u_star_plus_u_iso(...)
- u_star_plus_u_iso( (xray_scatterer)scatterers, (unit_cell)unit_cell) -> None :
C++ signature :
void u_star_plus_u_iso(scitbx::af::ref<cctbx::xray::scatterer<double, std::string, std::string>, scitbx::af::trivial_accessor>,cctbx::uctbx::unit_cell)
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