coulomb

Bindings for core::scoring::etable::coulomb namespace

class pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb

Bases: pybind11_builtins.pybind11_object

assign(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb, : pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb) pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb

C++: core::scoring::etable::coulomb::Coulomb::operator=(const class core::scoring::etable::coulomb::Coulomb &) –> class core::scoring::etable::coulomb::Coulomb &

clone(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb) pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb

C++: core::scoring::etable::coulomb::Coulomb::clone() const –> class std::shared_ptr<class core::scoring::etable::coulomb::Coulomb>

die(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb) float

C++: core::scoring::etable::coulomb::Coulomb::die() const –> double

eval_atom_atom_fa_elecE(*args, **kwargs)

Overloaded function.

  1. eval_atom_atom_fa_elecE(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb, i_xyz: pyrosetta.rosetta.numeric.xyzVector_double_t, i_charge: float, j_xyz: pyrosetta.rosetta.numeric.xyzVector_double_t, j_charge: float) -> float

C++: core::scoring::etable::coulomb::Coulomb::eval_atom_atom_fa_elecE(const class numeric::xyzVector<double> &, const double, const class numeric::xyzVector<double> &, const double) const –> double

  1. eval_atom_atom_fa_elecE(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb, i_xyz: pyrosetta.rosetta.numeric.xyzVector_double_t, i_charge: float, j_xyz: pyrosetta.rosetta.numeric.xyzVector_double_t, j_charge: float, d2: float) -> float

C++: core::scoring::etable::coulomb::Coulomb::eval_atom_atom_fa_elecE(const class numeric::xyzVector<double> &, const double, const class numeric::xyzVector<double> &, const double, double &) const –> double

eval_dfa_elecE_dr_over_r(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb, dis2: float, q1: float, q2: float) float
Get the key numeric value for derivative calculations

i.e. the derivative of energy with respect to distance divided by the distance

C++: core::scoring::etable::coulomb::Coulomb::eval_dfa_elecE_dr_over_r(const double, const double, const double) const –> double

initialize(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb) None

Initilize constants.

C++: core::scoring::etable::coulomb::Coulomb::initialize() –> void

max_dis(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb) float

C++: core::scoring::etable::coulomb::Coulomb::max_dis() const –> double

max_dis2(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb) float

C++: core::scoring::etable::coulomb::Coulomb::max_dis2() const –> double

min_dis(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb) float

C++: core::scoring::etable::coulomb::Coulomb::min_dis() const –> double

min_dis2(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb) float

C++: core::scoring::etable::coulomb::Coulomb::min_dis2() const –> double

no_dis_dep_die(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb) bool

C++: core::scoring::etable::coulomb::Coulomb::no_dis_dep_die() const –> bool

set_sigmoidal_die(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb, setting: bool) None

C++: core::scoring::etable::coulomb::Coulomb::set_sigmoidal_die(const bool &) –> void

sigmoid_deps_dr(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb, R: float) float

C++: core::scoring::etable::coulomb::Coulomb::sigmoid_deps_dr(double) const –> double

sigmoid_eps(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb, R: float) float

C++: core::scoring::etable::coulomb::Coulomb::sigmoid_eps(double) const –> double

smooth_fa_elec(self: pyrosetta.rosetta.core.scoring.etable.coulomb.Coulomb) bool

C++: core::scoring::etable::coulomb::Coulomb::smooth_fa_elec() const –> bool