saxs

Bindings for core::scoring::saxs namespace

class pyrosetta.rosetta.core.scoring.saxs.FormFactorManager

Bases: pybind11_builtins.pybind11_object

selects a given number of fragments using a quota scheme

count_ff(self: pyrosetta.rosetta.core.scoring.saxs.FormFactorManager) → int

returns the number of form factors registered in this manager

C++: core::scoring::saxs::FormFactorManager::count_ff() –> unsigned long

get_atom_index(self: pyrosetta.rosetta.core.scoring.saxs.FormFactorManager, atom_name: str) → int

returns an index of an atom type or 0 if teh atom is not registered

C++: core::scoring::saxs::FormFactorManager::get_atom_index(class std::basic_string<char>) –> unsigned long

get_ff(*args, **kwargs)

Overloaded function.

1. get_ff(self: pyrosetta.rosetta.core.scoring.saxs.FormFactorManager, atom_id: int) -> pyrosetta.rosetta.core.scoring.saxs.FormFactor

returns form factor function for a given atom index

C++: core::scoring::saxs::FormFactorManager::get_ff(unsigned long) –> class std::shared_ptr<class core::scoring::saxs::FormFactor>

2. get_ff(self: pyrosetta.rosetta.core.scoring.saxs.FormFactorManager, atom_name: str) -> pyrosetta.rosetta.core.scoring.saxs.FormFactor

returns form factor function for a given atom

C++: core::scoring::saxs::FormFactorManager::get_ff(class std::basic_string<char>) –> class std::shared_ptr<class core::scoring::saxs::FormFactor>

get_known_atoms(self: pyrosetta.rosetta.core.scoring.saxs.FormFactorManager) → pyrosetta.rosetta.utility.vector1_std_string

returns a vector of know atom names

C++: core::scoring::saxs::FormFactorManager::get_known_atoms() –> class utility::vector1<std::string, class std::allocator<std::string > >

get_manager() → pyrosetta.rosetta.core.scoring.saxs.FormFactorManager

return singleton of the manager

C++: core::scoring::saxs::FormFactorManager::get_manager() –> class core::scoring::saxs::FormFactorManager *

is_known_atom(self: pyrosetta.rosetta.core.scoring.saxs.FormFactorManager, atom_name: str) → bool

returns true if the manager has form factor function for a given atom

C++: core::scoring::saxs::FormFactorManager::is_known_atom(class std::basic_string<char>) –> bool

load_ff(self: pyrosetta.rosetta.core.scoring.saxs.FormFactorManager, config_file: str) → None

C++: core::scoring::saxs::FormFactorManager::load_ff(class std::basic_string<char>) –> void

load_ff_from_db(self: pyrosetta.rosetta.core.scoring.saxs.FormFactorManager, file_name: str) → None

C++: core::scoring::saxs::FormFactorManager::load_ff_from_db(class std::basic_string<char>) –> void

register_ff(self: pyrosetta.rosetta.core.scoring.saxs.FormFactorManager, atom_name: str, new_ff: pyrosetta.rosetta.core.scoring.saxs.FormFactor) → None

C++: core::scoring::saxs::FormFactorManager::register_ff(class std::basic_string<char>, class std::shared_ptr<class core::scoring::saxs::FormFactor>) –> void

tabulate(self: pyrosetta.rosetta.core.scoring.saxs.FormFactorManager, q: pyrosetta.rosetta.utility.vector1_double) → None

asks all the registered form factors to tabulate their values for the new vector of q-arguments

C++: core::scoring::saxs::FormFactorManager::tabulate(const class utility::vector1<double, class std::allocator<double> > &) –> void

pyrosetta.rosetta.core.scoring.saxs.aa2idx(aa: pyrosetta.rosetta.core.chemical.AA) → int

C++: core::scoring::saxs::aa2idx(enum core::chemical::AA) –> unsigned long

pyrosetta.rosetta.core.scoring.saxs.load_fastsax_spectrum(nq: int, q: __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, i_obs: __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, i_sig: __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >) → None

C++: core::scoring::saxs::load_fastsax_spectrum(unsigned long &, class __gnu_cxx::__normal_iterator<double *, class std::vector<double, class std::allocator<double> > > &, class __gnu_cxx::__normal_iterator<double *, class std::vector<double, class std::allocator<double> > > &, class __gnu_cxx::__normal_iterator<double *, class std::vector<double, class std::allocator<double> > > &) –> void

pyrosetta.rosetta.core.scoring.saxs.load_form_factors(nq: int, q_in: __gnu_cxx::__normal_iterator<double*, std::vector<double, std::allocator<double> > >, spectra: __gnu_cxx::__normal_iterator<utility::vector1<double, std::allocator<double> >*, std::vector<utility::vector1<double, std::allocator<double> >, std::allocator<utility::vector1<double, std::allocator<double> > > > >) → None

C++: core::scoring::saxs::load_form_factors(unsigned long, class __gnu_cxx::__normal_iterator<double *, class std::vector<double, class std::allocator<double> > > &, class __gnu_cxx::__normal_iterator<class utility::vector1<double, class std::allocator<double> > *, class std::vector<class utility::vector1<double, class std::allocator<double> >, class std::allocator<class utility::vector1<double, class std::allocator<double> > > > > &) –> void