etable

• coulomb
• count_pair
• etrie

Bindings for core::scoring::etable namespace

class pyrosetta.rosetta.core.scoring.etable.Etable

Bases: pybind11_builtins.pybind11_object

Class definition for Etable

Wradius(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::Wradius() const –> double

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(*args, **kwargs)

Overloaded function.

1. __init__(self: pyrosetta.rosetta.core.scoring.etable.Etable, arg0: pyrosetta.rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t, arg1: pyrosetta.rosetta.core.scoring.etable.EtableOptions) -> None

doc

2. __init__(self: pyrosetta.rosetta.core.scoring.etable.Etable, atom_set_in: pyrosetta.rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t, options: pyrosetta.rosetta.core.scoring.etable.EtableOptions, alternate_parameter_set: str) -> None
3. __init__(self: pyrosetta.rosetta.core.scoring.etable.Etable, arg0: pyrosetta.rosetta.core.scoring.etable.Etable) -> None

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

add_long_range_damping(self: pyrosetta.rosetta.core.scoring.etable.Etable) → bool

C++: core::scoring::etable::Etable::add_long_range_damping() const –> bool

analytic_etable_derivatives(self: pyrosetta.rosetta.core.scoring.etable.Etable, at1: pyrosetta.rosetta.core.conformation.Atom, at2: pyrosetta.rosetta.core.conformation.Atom, dljatrE_ddis: float, dljrepE_ddis: float, dfasolE_ddis: float, inv_d: float) → None

Analytically evaluate the energy derivatives for a pair of atoms

C++: core::scoring::etable::Etable::analytic_etable_derivatives(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &, double &, double &) const –> void

analytic_etable_evaluation(self: pyrosetta.rosetta.core.scoring.etable.Etable, at1: pyrosetta.rosetta.core.conformation.Atom, at2: pyrosetta.rosetta.core.conformation.Atom, lj_atrE: float, lj_repE: float, fa_solE: float, d2: float) → None

Use an analytic functional form of the etable to evaluate an atom-pair energy

without reading from the enormous and uncachable tables.

C++: core::scoring::etable::Etable::analytic_etable_evaluation(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &, double &, double &) const –> void

analytic_lk_derivatives(self: pyrosetta.rosetta.core.scoring.etable.Etable, at1: pyrosetta.rosetta.core.conformation.Atom, at2: pyrosetta.rosetta.core.conformation.Atom, dfasolE1_ddis: float, dfasolE2_ddis: float, inv_d: float) → None

Analytically evaluate the LK solvation derivatives for a pair of atoms, separately

computing the derivative for atom2’s desolvation of atom1 (dfasolE1_ddis) and atom1’s desolvation of atom2 (dfasolE2_ddis).

C++: core::scoring::etable::Etable::analytic_lk_derivatives(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &, double &) const –> void

analytic_lk_energy(self: pyrosetta.rosetta.core.scoring.etable.Etable, at1: pyrosetta.rosetta.core.conformation.Atom, at2: pyrosetta.rosetta.core.conformation.Atom, fa_solE1: float, fa_solE2: float) → None

Use an analytic functional form of the etable to evaluate only the LK atom-pair energy

computing the desolvation of atom1 by atom2 separately from the desolvation of atom2 by atom1.

C++: core::scoring::etable::Etable::analytic_lk_energy(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &) const –> void

analytic_params_for_pair(self: pyrosetta.rosetta.core.scoring.etable.Etable, atype1: int, atype2: int) → pyrosetta.rosetta.core.scoring.etable.EtableParamsOnePair

C++: core::scoring::etable::Etable::analytic_params_for_pair(unsigned long, unsigned long) const –> const struct core::scoring::etable::EtableParamsOnePair &

atom_set(self: pyrosetta.rosetta.core.scoring.etable.Etable) → pyrosetta.rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t

C++: core::scoring::etable::Etable::atom_set() const –> class std::weak_ptr<const class core::chemical::AtomTypeSet>

atom_type(self: pyrosetta.rosetta.core.scoring.etable.Etable, type: int) → pyrosetta.rosetta.core.chemical.AtomType

C++: core::scoring::etable::Etable::atom_type(const int) –> const class core::chemical::AtomType &

cubic_polynomial_deriv(x: float, cp: pyrosetta.rosetta.core.scoring.etable.CubicPolynomial) → float

C++: core::scoring::etable::Etable::cubic_polynomial_deriv(const double, const struct core::scoring::etable::CubicPolynomial &) –> double

cubic_polynomial_from_spline(xlo: float, xhi: float, sp: pyrosetta.rosetta.core.scoring.etable.SplineParameters) → pyrosetta.rosetta.core.scoring.etable.CubicPolynomial

C++: core::scoring::etable::Etable::cubic_polynomial_from_spline(double, double, const struct core::scoring::etable::SplineParameters &) –> struct core::scoring::etable::CubicPolynomial

dljatr(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

const access to the deriv arrays

C++: core::scoring::etable::Etable::dljatr() const –> const class ObjexxFCL::FArray3D<double> &

dljrep(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

C++: core::scoring::etable::Etable::dljrep() const –> const class ObjexxFCL::FArray3D<double> &

dsolv(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

return the solvation derivative table that combines atom1 and atom2’s desolvations

C++: core::scoring::etable::Etable::dsolv() const –> const class ObjexxFCL::FArray3D<double> &

dsolv1(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

return the solvation derivative table for the desolvation of atom1 by atom2

C++: core::scoring::etable::Etable::dsolv1() const –> const class ObjexxFCL::FArray3D<double> &

epsilon(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::epsilon() const –> double

etable_disbins(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::etable_disbins() const –> double

eval_cubic_polynomial(x: float, sp: pyrosetta.rosetta.core.scoring.etable.CubicPolynomial) → float

C++: core::scoring::etable::Etable::eval_cubic_polynomial(const double, const struct core::scoring::etable::CubicPolynomial &) –> double

fa_hatr(self: pyrosetta.rosetta.core.scoring.etable.Etable) → bool

Do hydrogens provide attractive forces or do they only repell?

C++: core::scoring::etable::Etable::fa_hatr() const –> bool

fasol_cubic_poly_far_xhi(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::fasol_cubic_poly_far_xhi() const –> double

fasol_cubic_poly_far_xlo(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::fasol_cubic_poly_far_xlo() const –> double

get_bins_per_A2(self: pyrosetta.rosetta.core.scoring.etable.Etable) → int

C++: core::scoring::etable::Etable::get_bins_per_A2() const –> int

get_lj_hbond_OH_donor_dis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::get_lj_hbond_OH_donor_dis() const –> double

get_lj_hbond_dis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::get_lj_hbond_dis() const –> double

get_lj_hbond_hdis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::get_lj_hbond_hdis() const –> double

get_safe_max_dis2(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::get_safe_max_dis2() const –> double

hydrogen_interaction_cutoff2(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::hydrogen_interaction_cutoff2() const –> double

input_etable(self: pyrosetta.rosetta.core.scoring.etable.Etable, etable: ObjexxFCL::FArray3D<double>, label: str, in: pyrosetta.rosetta.std.istream) → None

C++: core::scoring::etable::Etable::input_etable(class ObjexxFCL::FArray3D<double> &, const class std::basic_string<char> &, class std::basic_istream<char> &) –> void

interpolated_analytic_etable_evaluation(self: pyrosetta.rosetta.core.scoring.etable.Etable, at1: pyrosetta.rosetta.core.conformation.Atom, at2: pyrosetta.rosetta.core.conformation.Atom, lj_atrE: float, lj_repE: float, fa_solE: float, d2: float) → None

Use the analytic_etable_evaluation function to evaluate the energy

of two atoms, but evaluate the function at the old grid points and then interpolate between them the way the existing etable does (in square distance space). Useful for comparing the original etable evaluation with the analytic evaluation.

C++: core::scoring::etable::Etable::interpolated_analytic_etable_evaluation(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &, double &, double &) const –> void

lj_radius(self: pyrosetta.rosetta.core.scoring.etable.Etable, i: int) → float

Return the Lennard-Jones radius for an atom.

C++: core::scoring::etable::Etable::lj_radius(const int) const –> double

lj_slope_intercept(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::lj_slope_intercept() const –> double

lj_switch_dis2sigma(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::lj_switch_dis2sigma() const –> double

lj_use_hbond_radii(self: pyrosetta.rosetta.core.scoring.etable.Etable) → bool

C++: core::scoring::etable::Etable::lj_use_hbond_radii() const –> bool

lj_use_lj_deriv_slope(self: pyrosetta.rosetta.core.scoring.etable.Etable) → bool

C++: core::scoring::etable::Etable::lj_use_lj_deriv_slope() const –> bool

lj_use_water_radii(self: pyrosetta.rosetta.core.scoring.etable.Etable) → bool

C++: core::scoring::etable::Etable::lj_use_water_radii() const –> bool

lj_water_dis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::lj_water_dis() const –> double

lj_water_hdis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::lj_water_hdis() const –> double

lj_wdepth(self: pyrosetta.rosetta.core.scoring.etable.Etable, i: int) → float

Return the Lennard-Jones well depth for an atom

C++: core::scoring::etable::Etable::lj_wdepth(const int) const –> double

ljatr(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

const access to the arrays

C++: core::scoring::etable::Etable::ljatr() const –> const class ObjexxFCL::FArray3D<double> &

ljrep(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

C++: core::scoring::etable::Etable::ljrep() const –> const class ObjexxFCL::FArray3D<double> &

lk_dgfree(self: pyrosetta.rosetta.core.scoring.etable.Etable, i: int) → float

Return the Lazardis Karplus DGFree value for an atom

C++: core::scoring::etable::Etable::lk_dgfree(const int) const –> double

lk_inv_lambda2(self: pyrosetta.rosetta.core.scoring.etable.Etable, i: int) → float

C++: core::scoring::etable::Etable::lk_inv_lambda2(const int) const –> double

lk_lambda(self: pyrosetta.rosetta.core.scoring.etable.Etable, i: int) → float

Return the Lazaridis Karplus “lambda” value (correlation distance) for an atom

C++: core::scoring::etable::Etable::lk_lambda(const int) const –> double

lk_min_dis2sigma(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::lk_min_dis2sigma() const –> double

lk_volume(self: pyrosetta.rosetta.core.scoring.etable.Etable, i: int) → float

Return the Lazaridis Karplus volume for an atom

C++: core::scoring::etable::Etable::lk_volume(const int) const –> double

long_range_damping_length(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::long_range_damping_length() const –> double

max_dis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

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

max_dis2(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

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

max_heavy_heavy_cutoff(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::max_heavy_heavy_cutoff() const –> double

max_heavy_hydrogen_cutoff(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::max_heavy_hydrogen_cutoff() const –> double

max_hydrogen_hydrogen_cutoff(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::max_hydrogen_hydrogen_cutoff() const –> double

max_hydrogen_lj_radius(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

Returns the maximum lj radius for any hydrogen atom as

defined by the input atom-type-set used to create this Etable.

C++: core::scoring::etable::Etable::max_hydrogen_lj_radius() const –> double

max_non_hydrogen_lj_radius(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

Returns the maximum lj radius for any non-hydrogen

atom as defined by the atom-type-set used to create this Etable.

C++: core::scoring::etable::Etable::max_non_hydrogen_lj_radius() const –> double

min_dis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

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

min_dis2(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

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

n_atomtypes(self: pyrosetta.rosetta.core.scoring.etable.Etable) → int

C++: core::scoring::etable::Etable::n_atomtypes() const –> int

nblist_dis2_cutoff_HH(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

The square distance cutoff beyond which any hydrogen/hydrogen pair is guaranteed

to have an interaction energy of zero. This function is used by the NeighborList

C++: core::scoring::etable::Etable::nblist_dis2_cutoff_HH() const –> double

nblist_dis2_cutoff_XH(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

The square distance cutoff beyond which a hydrogen/heavy-atom pair is

guaranteed to have an interaction energy of zero. This function is used by the NeighborList

C++: core::scoring::etable::Etable::nblist_dis2_cutoff_XH() const –> double

nblist_dis2_cutoff_XX(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

The square distance cutoff beyond which any pair of heavy-atoms is

guaranteed to have an interaction energy of zero. This function is used by the NeighborList

C++: core::scoring::etable::Etable::nblist_dis2_cutoff_XX() const –> double

output_etable(self: pyrosetta.rosetta.core.scoring.etable.Etable, etable: ObjexxFCL::FArray3D<double>, label: str, out: pyrosetta.rosetta.std.ostream) → None

C++: core::scoring::etable::Etable::output_etable(class ObjexxFCL::FArray3D<double> &, class std::basic_string<char>, class std::basic_ostream<char> &) –> void

solv1(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

C++: core::scoring::etable::Etable::solv1() const –> const class ObjexxFCL::FArray3D<double> &

solv2(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

C++: core::scoring::etable::Etable::solv2() const –> const class ObjexxFCL::FArray3D<double> &

class pyrosetta.rosetta.core.scoring.etable.EtableEvaluator

Bases: pybind11_builtins.pybind11_object

///////////////// Evaluators ///////////////////////////////

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, etable: pyrosetta.rosetta.core.scoring.etable.Etable) → None

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

assign(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, : pyrosetta.rosetta.core.scoring.etable.EtableEvaluator) → pyrosetta.rosetta.core.scoring.etable.EtableEvaluator

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

atom_pair_energy_v(*args, **kwargs)

Overloaded function.

1. atom_pair_energy_v(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, atom1: pyrosetta.rosetta.core.conformation.Atom, atom2: pyrosetta.rosetta.core.conformation.Atom, weight: float, atrE: float, repE: float, solE: float, d2: float) -> None

C++: core::scoring::etable::EtableEvaluator::atom_pair_energy_v(const class core::conformation::Atom &, const class core::conformation::Atom &, const double, double &, double &, double &, double &) const –> void

2. atom_pair_energy_v(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, atom1: pyrosetta.rosetta.core.conformation.Atom, atom2: pyrosetta.rosetta.core.conformation.Atom, weight: float, emap: pyrosetta.rosetta.core.scoring.EMapVector, d2: float) -> None

C++: core::scoring::etable::EtableEvaluator::atom_pair_energy_v(const class core::conformation::Atom &, const class core::conformation::Atom &, const double, class core::scoring::EMapVector &, double &) const –> void

atom_pair_lk_energy_and_deriv_v(*args, **kwargs)

Overloaded function.

1. atom_pair_lk_energy_and_deriv_v(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, atom1: pyrosetta.rosetta.core.conformation.Atom, atom2: pyrosetta.rosetta.core.conformation.Atom, solE1: float, dsolE1: float) -> None
2. atom_pair_lk_energy_and_deriv_v(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, atom1: pyrosetta.rosetta.core.conformation.Atom, atom2: pyrosetta.rosetta.core.conformation.Atom, solE1: float, dsolE1: float, eval_deriv: bool) -> None

C++: core::scoring::etable::EtableEvaluator::atom_pair_lk_energy_and_deriv_v(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &, const bool) const –> void

atom_pair_lk_energy_and_deriv_v_efficient(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, atom1: pyrosetta.rosetta.core.conformation.Atom, atom2: pyrosetta.rosetta.core.conformation.Atom, solE1: float, solE2: float, dsolE1: float, eval_deriv: bool) → None

C++: core::scoring::etable::EtableEvaluator::atom_pair_lk_energy_and_deriv_v_efficient(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &, double &, const bool) const –> void

atr_weight(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator) → float

C++: core::scoring::etable::EtableEvaluator::atr_weight() const –> double

eval_dE_dR_over_r_v(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, atom1: pyrosetta.rosetta.core.conformation.Atom, atom2: pyrosetta.rosetta.core.conformation.Atom, weights: pyrosetta.rosetta.core.scoring.EMapVector, f1: pyrosetta.rosetta.numeric.xyzVector_double_t, f2: pyrosetta.rosetta.numeric.xyzVector_double_t) → float

C++: core::scoring::etable::EtableEvaluator::eval_dE_dR_over_r_v(const class core::conformation::Atom &, const class core::conformation::Atom &, const class core::scoring::EMapVector &, class numeric::xyzVector<double> &, class numeric::xyzVector<double> &) const –> double

hydrogen_interaction_cutoff2(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator) → float

C++: core::scoring::etable::EtableEvaluator::hydrogen_interaction_cutoff2() const –> double

pair_energy_H_v(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, atom1: pyrosetta.rosetta.core.conformation.Atom, atom2: pyrosetta.rosetta.core.conformation.Atom, weight: float, emap: pyrosetta.rosetta.core.scoring.EMapVector) → None

C++: core::scoring::etable::EtableEvaluator::pair_energy_H_v(const class core::conformation::Atom &, const class core::conformation::Atom &, const double, class core::scoring::EMapVector &) const –> void

rep_weight(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator) → float

C++: core::scoring::etable::EtableEvaluator::rep_weight() const –> double

set_scoretypes(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, st_atr_in: pyrosetta.rosetta.core.scoring.ScoreType, st_rep_in: pyrosetta.rosetta.core.scoring.ScoreType, st_sol_in: pyrosetta.rosetta.core.scoring.ScoreType) → None

C++: core::scoring::etable::EtableEvaluator::set_scoretypes(enum core::scoring::ScoreType, enum core::scoring::ScoreType, enum core::scoring::ScoreType) –> void

set_weights(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, weights: pyrosetta.rosetta.core.scoring.EMapVector) → None

C++: core::scoring::etable::EtableEvaluator::set_weights(const class core::scoring::EMapVector &) –> void

sol_weight(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator) → float

C++: core::scoring::etable::EtableEvaluator::sol_weight() const –> double

st_atr(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator) → pyrosetta.rosetta.core.scoring.ScoreType

C++: core::scoring::etable::EtableEvaluator::st_atr() const –> enum core::scoring::ScoreType

st_rep(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator) → pyrosetta.rosetta.core.scoring.ScoreType

C++: core::scoring::etable::EtableEvaluator::st_rep() const –> enum core::scoring::ScoreType

st_sol(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator) → pyrosetta.rosetta.core.scoring.ScoreType

C++: core::scoring::etable::EtableEvaluator::st_sol() const –> enum core::scoring::ScoreType

sum_energies(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, atr: float, rep: float, solv: float) → float

C++: core::scoring::etable::EtableEvaluator::sum_energies(double, double, double) const –> double

sum_energies_wat_res(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, atr: float, rep: float) → float

C++: core::scoring::etable::EtableEvaluator::sum_energies_wat_res(double, double) const –> double

sum_energies_wat_wat(self: pyrosetta.rosetta.core.scoring.etable.EtableEvaluator, atr: float, rep: float) → float

/ special case for hydrate/SPaDES protocol

C++: core::scoring::etable::EtableEvaluator::sum_energies_wat_wat(double, double) const –> double

class pyrosetta.rosetta.core.scoring.etable.EtableParamsOnePair

Bases: pybind11_builtins.pybind11_object

%EtableParamsOnePair describes all of the parameters for a particular pair of atom types necessary to evaluate the Lennard-Jones and LK solvation energies.

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(self: pyrosetta.rosetta.core.scoring.etable.EtableParamsOnePair) → None

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

class pyrosetta.rosetta.core.scoring.etable.ExtraQuadraticRepulsion

Bases: pybind11_builtins.pybind11_object

the ExtraQuadraticRepulsion class is used to add in extra repulsion for particular atom pairs, if needed, (e.g. for OCbb/OCbb) where the functional form is: fa_rep += (xhi - x)^2 * slope for values of x between xlo and xhi, and fa_rep += (x - xlo ) * extrapolated_slope + ylo where extrapolated slope can be anything, but, to defined a function with continuous derivatives, should be extrapolated_slope = (xhi-xlo)^2*slope. This is the analytical implementation of the “modify_pot” behavior.

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(*args, **kwargs)

Overloaded function.

1. __init__(self: pyrosetta.rosetta.core.scoring.etable.ExtraQuadraticRepulsion) -> None
2. __init__(self: pyrosetta.rosetta.core.scoring.etable.ExtraQuadraticRepulsion, arg0: pyrosetta.rosetta.core.scoring.etable.ExtraQuadraticRepulsion) -> None

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

class pyrosetta.rosetta.core.scoring.etable.MembEtable

Bases: pyrosetta.rosetta.core.scoring.etable.Etable

Table of pre-computed LK membrane solvation energies

Wradius(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::Wradius() const –> double

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(*args, **kwargs)

Overloaded function.

1. __init__(self: pyrosetta.rosetta.core.scoring.etable.MembEtable, arg0: pyrosetta.rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t, arg1: pyrosetta.rosetta.core.scoring.etable.EtableOptions) -> None

doc

2. __init__(self: pyrosetta.rosetta.core.scoring.etable.MembEtable, atom_set_in: pyrosetta.rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t, options: pyrosetta.rosetta.core.scoring.etable.EtableOptions, alternate_parameter_set: str) -> None
3. __init__(self: pyrosetta.rosetta.core.scoring.etable.MembEtable, arg0: pyrosetta.rosetta.core.scoring.etable.MembEtable) -> None

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

add_long_range_damping(self: pyrosetta.rosetta.core.scoring.etable.Etable) → bool

C++: core::scoring::etable::Etable::add_long_range_damping() const –> bool

analytic_etable_derivatives(self: pyrosetta.rosetta.core.scoring.etable.Etable, at1: pyrosetta.rosetta.core.conformation.Atom, at2: pyrosetta.rosetta.core.conformation.Atom, dljatrE_ddis: float, dljrepE_ddis: float, dfasolE_ddis: float, inv_d: float) → None

Analytically evaluate the energy derivatives for a pair of atoms

C++: core::scoring::etable::Etable::analytic_etable_derivatives(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &, double &, double &) const –> void

analytic_etable_evaluation(self: pyrosetta.rosetta.core.scoring.etable.Etable, at1: pyrosetta.rosetta.core.conformation.Atom, at2: pyrosetta.rosetta.core.conformation.Atom, lj_atrE: float, lj_repE: float, fa_solE: float, d2: float) → None

Use an analytic functional form of the etable to evaluate an atom-pair energy

without reading from the enormous and uncachable tables.

C++: core::scoring::etable::Etable::analytic_etable_evaluation(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &, double &, double &) const –> void

analytic_lk_derivatives(self: pyrosetta.rosetta.core.scoring.etable.Etable, at1: pyrosetta.rosetta.core.conformation.Atom, at2: pyrosetta.rosetta.core.conformation.Atom, dfasolE1_ddis: float, dfasolE2_ddis: float, inv_d: float) → None

Analytically evaluate the LK solvation derivatives for a pair of atoms, separately

computing the derivative for atom2’s desolvation of atom1 (dfasolE1_ddis) and atom1’s desolvation of atom2 (dfasolE2_ddis).

C++: core::scoring::etable::Etable::analytic_lk_derivatives(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &, double &) const –> void

analytic_lk_energy(self: pyrosetta.rosetta.core.scoring.etable.Etable, at1: pyrosetta.rosetta.core.conformation.Atom, at2: pyrosetta.rosetta.core.conformation.Atom, fa_solE1: float, fa_solE2: float) → None

Use an analytic functional form of the etable to evaluate only the LK atom-pair energy

computing the desolvation of atom1 by atom2 separately from the desolvation of atom2 by atom1.

C++: core::scoring::etable::Etable::analytic_lk_energy(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &) const –> void

analytic_params_for_pair(self: pyrosetta.rosetta.core.scoring.etable.Etable, atype1: int, atype2: int) → pyrosetta.rosetta.core.scoring.etable.EtableParamsOnePair

C++: core::scoring::etable::Etable::analytic_params_for_pair(unsigned long, unsigned long) const –> const struct core::scoring::etable::EtableParamsOnePair &

atom_set(self: pyrosetta.rosetta.core.scoring.etable.Etable) → pyrosetta.rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t

C++: core::scoring::etable::Etable::atom_set() const –> class std::weak_ptr<const class core::chemical::AtomTypeSet>

atom_type(self: pyrosetta.rosetta.core.scoring.etable.Etable, type: int) → pyrosetta.rosetta.core.chemical.AtomType

C++: core::scoring::etable::Etable::atom_type(const int) –> const class core::chemical::AtomType &

cubic_polynomial_deriv(x: float, cp: pyrosetta.rosetta.core.scoring.etable.CubicPolynomial) → float

C++: core::scoring::etable::Etable::cubic_polynomial_deriv(const double, const struct core::scoring::etable::CubicPolynomial &) –> double

cubic_polynomial_from_spline(xlo: float, xhi: float, sp: pyrosetta.rosetta.core.scoring.etable.SplineParameters) → pyrosetta.rosetta.core.scoring.etable.CubicPolynomial

C++: core::scoring::etable::Etable::cubic_polynomial_from_spline(double, double, const struct core::scoring::etable::SplineParameters &) –> struct core::scoring::etable::CubicPolynomial

dljatr(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

const access to the deriv arrays

C++: core::scoring::etable::Etable::dljatr() const –> const class ObjexxFCL::FArray3D<double> &

dljrep(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

C++: core::scoring::etable::Etable::dljrep() const –> const class ObjexxFCL::FArray3D<double> &

dsolv(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

return the solvation derivative table that combines atom1 and atom2’s desolvations

C++: core::scoring::etable::Etable::dsolv() const –> const class ObjexxFCL::FArray3D<double> &

dsolv1(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → ObjexxFCL::FArray3D<double>

Return the solvation derivative table for the desolvation of atom1 by atom2

C++: core::scoring::etable::MembEtable::dsolv1() const –> const class ObjexxFCL::FArray3D<double> &

dsolv2(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → ObjexxFCL::FArray3D<double>

Return the solvation derivative table that combines atom1 and atom2’s desolvations

C++: core::scoring::etable::MembEtable::dsolv2() const –> const class ObjexxFCL::FArray3D<double> &

epsilon(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::epsilon() const –> double

etable_disbins(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::etable_disbins() const –> double

eval_cubic_polynomial(x: float, sp: pyrosetta.rosetta.core.scoring.etable.CubicPolynomial) → float

C++: core::scoring::etable::Etable::eval_cubic_polynomial(const double, const struct core::scoring::etable::CubicPolynomial &) –> double

fa_hatr(self: pyrosetta.rosetta.core.scoring.etable.Etable) → bool

Do hydrogens provide attractive forces or do they only repell?

C++: core::scoring::etable::Etable::fa_hatr() const –> bool

fasol_cubic_poly_far_xhi(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::fasol_cubic_poly_far_xhi() const –> double

fasol_cubic_poly_far_xlo(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::fasol_cubic_poly_far_xlo() const –> double

get_bins_per_A2(self: pyrosetta.rosetta.core.scoring.etable.Etable) → int

C++: core::scoring::etable::Etable::get_bins_per_A2() const –> int

get_lj_hbond_OH_donor_dis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::get_lj_hbond_OH_donor_dis() const –> double

get_lj_hbond_dis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::get_lj_hbond_dis() const –> double

get_lj_hbond_hdis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::get_lj_hbond_hdis() const –> double

get_safe_max_dis2(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::get_safe_max_dis2() const –> double

hydrogen_interaction_cutoff2(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::hydrogen_interaction_cutoff2() const –> double

input_etable(self: pyrosetta.rosetta.core.scoring.etable.MembEtable, etable: ObjexxFCL::FArray3D<double>, label: str, in: pyrosetta.rosetta.std.istream) → None

C++: core::scoring::etable::MembEtable::input_etable(class ObjexxFCL::FArray3D<double> &, const class std::basic_string<char> &, class std::basic_istream<char> &) –> void

interpolated_analytic_etable_evaluation(self: pyrosetta.rosetta.core.scoring.etable.Etable, at1: pyrosetta.rosetta.core.conformation.Atom, at2: pyrosetta.rosetta.core.conformation.Atom, lj_atrE: float, lj_repE: float, fa_solE: float, d2: float) → None

Use the analytic_etable_evaluation function to evaluate the energy

of two atoms, but evaluate the function at the old grid points and then interpolate between them the way the existing etable does (in square distance space). Useful for comparing the original etable evaluation with the analytic evaluation.

C++: core::scoring::etable::Etable::interpolated_analytic_etable_evaluation(const class core::conformation::Atom &, const class core::conformation::Atom &, double &, double &, double &, double &) const –> void

lj_radius(self: pyrosetta.rosetta.core.scoring.etable.MembEtable, i: int) → float

set these up in the ctor

C++: core::scoring::etable::MembEtable::lj_radius(const int) const –> double

lj_slope_intercept(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::lj_slope_intercept() const –> double

lj_switch_dis2sigma(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::lj_switch_dis2sigma() const –> double

lj_use_hbond_radii(self: pyrosetta.rosetta.core.scoring.etable.Etable) → bool

C++: core::scoring::etable::Etable::lj_use_hbond_radii() const –> bool

lj_use_lj_deriv_slope(self: pyrosetta.rosetta.core.scoring.etable.Etable) → bool

C++: core::scoring::etable::Etable::lj_use_lj_deriv_slope() const –> bool

lj_use_water_radii(self: pyrosetta.rosetta.core.scoring.etable.Etable) → bool

C++: core::scoring::etable::Etable::lj_use_water_radii() const –> bool

lj_water_dis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::lj_water_dis() const –> double

lj_water_hdis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::lj_water_hdis() const –> double

lj_wdepth(self: pyrosetta.rosetta.core.scoring.etable.Etable, i: int) → float

Return the Lennard-Jones well depth for an atom

C++: core::scoring::etable::Etable::lj_wdepth(const int) const –> double

ljatr(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

const access to the arrays

C++: core::scoring::etable::Etable::ljatr() const –> const class ObjexxFCL::FArray3D<double> &

ljrep(self: pyrosetta.rosetta.core.scoring.etable.Etable) → ObjexxFCL::FArray3D<double>

C++: core::scoring::etable::Etable::ljrep() const –> const class ObjexxFCL::FArray3D<double> &

lk_dgfree(self: pyrosetta.rosetta.core.scoring.etable.MembEtable, i: int) → float

C++: core::scoring::etable::MembEtable::lk_dgfree(const int) const –> double

lk_dgrefce(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → ObjexxFCL::FArray1D<double>

C++: core::scoring::etable::MembEtable::lk_dgrefce() const –> const class ObjexxFCL::FArray1D<double> &

lk_inv_lambda2(self: pyrosetta.rosetta.core.scoring.etable.Etable, i: int) → float

C++: core::scoring::etable::Etable::lk_inv_lambda2(const int) const –> double

lk_lambda(self: pyrosetta.rosetta.core.scoring.etable.MembEtable, i: int) → float

C++: core::scoring::etable::MembEtable::lk_lambda(const int) const –> double

lk_min_dis2sigma(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::lk_min_dis2sigma() const –> double

lk_volume(self: pyrosetta.rosetta.core.scoring.etable.MembEtable, i: int) → float

C++: core::scoring::etable::MembEtable::lk_volume(const int) const –> double

long_range_damping_length(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::long_range_damping_length() const –> double

max_dis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

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

max_dis2(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

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

max_heavy_heavy_cutoff(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::max_heavy_heavy_cutoff() const –> double

max_heavy_hydrogen_cutoff(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::max_heavy_hydrogen_cutoff() const –> double

max_hydrogen_hydrogen_cutoff(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

C++: core::scoring::etable::Etable::max_hydrogen_hydrogen_cutoff() const –> double

max_hydrogen_lj_radius(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → float

Returns the maximum lj radius for any hydrogen atom as

defined by the input atom-type-set used to create this Etable.

C++: core::scoring::etable::MembEtable::max_hydrogen_lj_radius() const –> double

max_non_hydrogen_lj_radius(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → float

Returns the maximum lj radius for any non-hydrogen

atom as defined by the atom-type-set used to create this Etable.

C++: core::scoring::etable::MembEtable::max_non_hydrogen_lj_radius() const –> double

memb_dsolv1(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → ObjexxFCL::FArray3D<double>

Return the solvation derivative table for the desolvation of atom1 by atom2

C++: core::scoring::etable::MembEtable::memb_dsolv1() const –> const class ObjexxFCL::FArray3D<double> &

memb_dsolv2(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → ObjexxFCL::FArray3D<double>

return the solvation derivative table that combines atom1 and atom2’s desolvations

C++: core::scoring::etable::MembEtable::memb_dsolv2() const –> const class ObjexxFCL::FArray3D<double> &

memb_lk_dgfree(self: pyrosetta.rosetta.core.scoring.etable.MembEtable, i: int) → float

C++: core::scoring::etable::MembEtable::memb_lk_dgfree(const int) const –> double

memb_lk_dgrefce(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → ObjexxFCL::FArray1D<double>

C++: core::scoring::etable::MembEtable::memb_lk_dgrefce() const –> const class ObjexxFCL::FArray1D<double> &

memb_solv1(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → ObjexxFCL::FArray3D<double>

C++: core::scoring::etable::MembEtable::memb_solv1() const –> const class ObjexxFCL::FArray3D<double> &

memb_solv2(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → ObjexxFCL::FArray3D<double>

C++: core::scoring::etable::MembEtable::memb_solv2() const –> const class ObjexxFCL::FArray3D<double> &

min_dis(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

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

min_dis2(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

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

n_atomtypes(self: pyrosetta.rosetta.core.scoring.etable.Etable) → int

C++: core::scoring::etable::Etable::n_atomtypes() const –> int

nblist_dis2_cutoff_HH(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

The square distance cutoff beyond which any hydrogen/hydrogen pair is guaranteed

to have an interaction energy of zero. This function is used by the NeighborList

C++: core::scoring::etable::Etable::nblist_dis2_cutoff_HH() const –> double

nblist_dis2_cutoff_XH(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

The square distance cutoff beyond which a hydrogen/heavy-atom pair is

guaranteed to have an interaction energy of zero. This function is used by the NeighborList

C++: core::scoring::etable::Etable::nblist_dis2_cutoff_XH() const –> double

nblist_dis2_cutoff_XX(self: pyrosetta.rosetta.core.scoring.etable.Etable) → float

The square distance cutoff beyond which any pair of heavy-atoms is

guaranteed to have an interaction energy of zero. This function is used by the NeighborList

C++: core::scoring::etable::Etable::nblist_dis2_cutoff_XX() const –> double

output_etable(self: pyrosetta.rosetta.core.scoring.etable.MembEtable, etable: ObjexxFCL::FArray3D<double>, label: str, out: pyrosetta.rosetta.std.ostream) → None

C++: core::scoring::etable::MembEtable::output_etable(class ObjexxFCL::FArray3D<double> &, class std::basic_string<char>, class std::basic_ostream<char> &) –> void

solv1(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → ObjexxFCL::FArray3D<double>

Provide Constnat Access to Arrays

C++: core::scoring::etable::MembEtable::solv1() const –> const class ObjexxFCL::FArray3D<double> &

solv2(self: pyrosetta.rosetta.core.scoring.etable.MembEtable) → ObjexxFCL::FArray3D<double>

C++: core::scoring::etable::MembEtable::solv2() const –> const class ObjexxFCL::FArray3D<double> &

class pyrosetta.rosetta.core.scoring.etable.SplineParameters

Bases: pybind11_builtins.pybind11_object

%SplineParameters is a simple struct for holding the cubic spline polynomials used in the etable to interpolate the lennard-jones attractive and LK-solvation terms to zero smoothly. These splines have exactly two knots to represent them, and the same x values are used for all the knots: thus the only parameters needed are the y values at the knots, and the second-derivatives for the polynomials at knots.

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(self: pyrosetta.rosetta.core.scoring.etable.SplineParameters) → None

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).