spline¶

Bindings for numeric::interpolation::spline namespace

class pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline¶

Bases: pybind11_builtins.pybind11_object

Clone(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline) → pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline¶

Captal-C Clone function: make a copy and return a raw pointer to the copy.

Why do we need this?!? –VKM, Nov 2018.

C++: numeric::interpolation::spline::BicubicSpline::Clone() const –> class numeric::interpolation::spline::BicubicSpline *

F(*args, **kwargs)¶

Overloaded function.

F(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline, ARGUMENTS: pyrosetta.rosetta.numeric.MathVector_double_t) -> float

value at (x, y)

C++: numeric::interpolation::spline::BicubicSpline::F(const class numeric::MathVector<double> &) const –> double

F(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline, x: float, y: float) -> float

value at (x, y)

C++: numeric::interpolation::spline::BicubicSpline::F(double, double) const –> double

FdF(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline, ARGUMENTS: pyrosetta.rosetta.numeric.MathVector_double_t) → Tuple[float, pyrosetta.rosetta.numeric.MathVector_double_t]¶

value and derivative at (x, y)

C++: numeric::interpolation::spline::BicubicSpline::FdF(const class numeric::MathVector<double> &) const –> struct std::pair<double, class numeric::MathVector<double> >

assign(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline, : pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline) → pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline¶: C++: numeric::interpolation::spline::BicubicSpline::operator=(const class numeric::interpolation::spline::BicubicSpline &) –> class numeric::interpolation::spline::BicubicSpline &

clone(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline) → pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline¶

clone function: make a copy and return owning pointer to the copy.

C++: numeric::interpolation::spline::BicubicSpline::clone() const –> class std::shared_ptr<class numeric::interpolation::spline::BicubicSpline>

dFdx(*args, **kwargs)¶

Overloaded function.

dFdx(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline, ARGUMENTS: pyrosetta.rosetta.numeric.MathVector_double_t) -> float

partial derivative at (x, y) for x

C++: numeric::interpolation::spline::BicubicSpline::dFdx(const class numeric::MathVector<double> &) const –> double

dFdx(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline, x: float, y: float) -> float

partial derivative at (x, y) for x

C++: numeric::interpolation::spline::BicubicSpline::dFdx(double, double) const –> double

dFdy(*args, **kwargs)¶

Overloaded function.

dFdy(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline, ARGUMENTS: pyrosetta.rosetta.numeric.MathVector_double_t) -> float

partial derivative at (x, y) for y

C++: numeric::interpolation::spline::BicubicSpline::dFdy(const class numeric::MathVector<double> &) const –> double

dFdy(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline, x: float, y: float) -> float

partial derivative at (x, y) for y

C++: numeric::interpolation::spline::BicubicSpline::dFdy(double, double) const –> double

get_dsecox(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline) → pyrosetta.rosetta.numeric.MathMatrix_double_t¶: C++: numeric::interpolation::spline::BicubicSpline::get_dsecox() const –> const class numeric::MathMatrix<double> &

get_dsecoxy(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline) → pyrosetta.rosetta.numeric.MathMatrix_double_t¶: C++: numeric::interpolation::spline::BicubicSpline::get_dsecoxy() const –> const class numeric::MathMatrix<double> &

get_dsecoy(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline) → pyrosetta.rosetta.numeric.MathMatrix_double_t¶: C++: numeric::interpolation::spline::BicubicSpline::get_dsecoy() const –> const class numeric::MathMatrix<double> &

get_values(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline) → pyrosetta.rosetta.numeric.MathMatrix_double_t¶

get the second order derivatives of the spline

C++: numeric::interpolation::spline::BicubicSpline::get_values() const –> const class numeric::MathMatrix<double> &

sqr(self: pyrosetta.rosetta.numeric.interpolation.spline.BicubicSpline, x: float) → float¶: C++: numeric::interpolation::spline::BicubicSpline::sqr(const double &) const –> double

class pyrosetta.rosetta.numeric.interpolation.spline.BorderFlag¶

Bases: pybind11_builtins.pybind11_object

Members:

e_Natural

e_Periodic

e_FirstDer

e_FirstDer = <BorderFlag.e_FirstDer: 2>¶

e_Natural = <BorderFlag.e_Natural: 0>¶

e_Periodic = <BorderFlag.e_Periodic: 1>¶

property name¶

class pyrosetta.rosetta.numeric.interpolation.spline.CompoundInterpolator¶

Bases: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator

add_range(self: pyrosetta.rosetta.numeric.interpolation.spline.CompoundInterpolator, interp: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, lb: float, ub: float) → None¶: C++: numeric::interpolation::spline::CompoundInterpolator::add_range(class std::shared_ptr<class numeric::interpolation::spline::Interpolator>, double, double) –> void

assign(self: pyrosetta.rosetta.numeric.interpolation.spline.CompoundInterpolator, : pyrosetta.rosetta.numeric.interpolation.spline.CompoundInterpolator) → pyrosetta.rosetta.numeric.interpolation.spline.CompoundInterpolator¶: C++: numeric::interpolation::spline::CompoundInterpolator::operator=(const class numeric::interpolation::spline::CompoundInterpolator &) –> class numeric::interpolation::spline::CompoundInterpolator &

clone(self: pyrosetta.rosetta.numeric.interpolation.spline.CompoundInterpolator) → pyrosetta.rosetta.numeric.interpolation.spline.Interpolator¶: C++: numeric::interpolation::spline::CompoundInterpolator::clone() const –> class std::shared_ptr<class numeric::interpolation::spline::Interpolator>

compute_lb_function_solution(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, x: float, y: float) → None¶

compute the y value of the lower bound function given an x value

C++: numeric::interpolation::spline::Interpolator::compute_lb_function_solution(double, double &) const –> void

compute_ub_function_solution(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, x: float, y: float) → None¶

compute the y value of the lower bound function given an x value

C++: numeric::interpolation::spline::Interpolator::compute_ub_function_solution(double, double &) const –> void

deserialize(self: pyrosetta.rosetta.numeric.interpolation.spline.CompoundInterpolator, data: pyrosetta.rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) → None¶

deserialize a json_spirit object to a Interpolator

C++: numeric::interpolation::spline::CompoundInterpolator::deserialize(class std::map<std::string, class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_map<std::string > >, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_map<std::string > > > > >) –> void

get_lb_function_cutoff(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the lower bound cutoff

C++: numeric::interpolation::spline::Interpolator::get_lb_function_cutoff() const –> double

get_lb_function_intercept(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the lower bound intercept

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_lb_function_intercept() const –> double

get_lb_function_slope(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the lower bound slope

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_lb_function_slope() const –> double

get_ub_function_cutoff(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the upper bound cutoff

C++: numeric::interpolation::spline::Interpolator::get_ub_function_cutoff() const –> double

get_ub_function_intercept(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the upper bound intercept

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_ub_function_intercept() const –> double

get_ub_function_slope(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the upper bound slope

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_ub_function_slope() const –> double

has_lb_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → bool¶

return true if the interpolator has a defined lower bound function

C++: numeric::interpolation::spline::Interpolator::has_lb_function() const –> bool

has_ub_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → bool¶

return false if the interpolator has a defined upper bound function

C++: numeric::interpolation::spline::Interpolator::has_ub_function() const –> bool

interpolate(self: pyrosetta.rosetta.numeric.interpolation.spline.CompoundInterpolator, x: float, y: float, dy: float) → None¶: C++: numeric::interpolation::spline::CompoundInterpolator::interpolate(double, double &, double &) const –> void

same_type_as_me(self: pyrosetta.rosetta.numeric.interpolation.spline.CompoundInterpolator, other: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → bool¶: C++: numeric::interpolation::spline::CompoundInterpolator::same_type_as_me(const class numeric::interpolation::spline::Interpolator &) const –> bool

serialize(self: pyrosetta.rosetta.numeric.interpolation.spline.CompoundInterpolator) → pyrosetta.rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t¶

serialize the Interpolator to a json_spirit object

C++: numeric::interpolation::spline::CompoundInterpolator::serialize() const –> class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_vector<std::string > >

set_lb_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, lb: float, slope: float, intercept: float) → None¶

set a linear function describing the behavior of the interpolator after a given lower bound. This lower bound can be distinct from the lb of the spline

C++: numeric::interpolation::spline::Interpolator::set_lb_function(const double &, const double &, const double &) –> void

set_ub_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, ub: float, slope: float, intercept: float) → None¶

set a linear function describing the behavior of the interpolator after a given upper bound. This upper bound can be distinct from the ub of the spline

C++: numeric::interpolation::spline::Interpolator::set_ub_function(const double &, const double &, const double &) –> void

class pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline¶

Bases: pybind11_builtins.pybind11_object

F(self: pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline, ARGUMENT: float) → float¶: C++: numeric::interpolation::spline::CubicSpline::F(const double &) const –> double

FdF(self: pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline, ARGUMENT: float) → Tuple[float, float]¶

return value and derivative at ARGUMENT

x value

value and derivative at ARGUMENT

C++: numeric::interpolation::spline::CubicSpline::FdF(const double &) const –> struct std::pair<double, double>

assign(self: pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline, : pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline) → pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline¶: C++: numeric::interpolation::spline::CubicSpline::operator=(const class numeric::interpolation::spline::CubicSpline &) –> class numeric::interpolation::spline::CubicSpline &

clone(self: pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline) → pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline¶

copy constructor

C++: numeric::interpolation::spline::CubicSpline::clone() const –> class std::shared_ptr<class numeric::interpolation::spline::CubicSpline>

dF(self: pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline, ARGUMENT: float) → float¶

return derivative at ARGUMENT

x value

derivative at ARGUMENT

C++: numeric::interpolation::spline::CubicSpline::dF(const double &) const –> double

get_delta(self: pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline) → float¶

access to the delta value

the distance between two support points of the spline

C++: numeric::interpolation::spline::CubicSpline::get_delta() const –> double

get_dsecox(self: pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline) → pyrosetta.rosetta.numeric.MathVector_double_t¶

get the second order derivatives of the spline

the second order derivatives at the support points of the spline

C++: numeric::interpolation::spline::CubicSpline::get_dsecox() const –> const class numeric::MathVector<double> &

get_start(self: pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline) → float¶

access to the start value

the start of the interval the spline is defined on

C++: numeric::interpolation::spline::CubicSpline::get_start() const –> double

get_values(self: pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline) → pyrosetta.rosetta.numeric.MathVector_double_t¶

access to the values

the function values at the support points of the spline

C++: numeric::interpolation::spline::CubicSpline::get_values() const –> const class numeric::MathVector<double> &

sqr(self: pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline, x: float) → float¶: C++: numeric::interpolation::spline::CubicSpline::sqr(const double) const –> double

train(self: pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline, BORDER: pyrosetta.rosetta.numeric.interpolation.spline.BorderFlag, START: float, DELTA: float, RESULTS: pyrosetta.rosetta.numeric.MathVector_double_t, FIRSTBE: Tuple[float, float]) → pyrosetta.rosetta.numeric.interpolation.spline.CubicSpline¶: C++: numeric::interpolation::spline::CubicSpline::train(const enum numeric::interpolation::spline::BorderFlag, const double, const double, const class numeric::MathVector<double> &, const struct std::pair<double, double> &) –> class numeric::interpolation::spline::CubicSpline &

class pyrosetta.rosetta.numeric.interpolation.spline.Interpolator¶

Bases: pybind11_builtins.pybind11_object

assign(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, : pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → pyrosetta.rosetta.numeric.interpolation.spline.Interpolator¶: C++: numeric::interpolation::spline::Interpolator::operator=(const class numeric::interpolation::spline::Interpolator &) –> class numeric::interpolation::spline::Interpolator &

clone(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → pyrosetta.rosetta.numeric.interpolation.spline.Interpolator¶: C++: numeric::interpolation::spline::Interpolator::clone() const –> class std::shared_ptr<class numeric::interpolation::spline::Interpolator>

compute_lb_function_solution(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, x: float, y: float) → None¶

compute the y value of the lower bound function given an x value

C++: numeric::interpolation::spline::Interpolator::compute_lb_function_solution(double, double &) const –> void

compute_ub_function_solution(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, x: float, y: float) → None¶

compute the y value of the lower bound function given an x value

C++: numeric::interpolation::spline::Interpolator::compute_ub_function_solution(double, double &) const –> void

deserialize(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, data: pyrosetta.rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) → None¶

deserialize a json_spirit object to a Interpolator

C++: numeric::interpolation::spline::Interpolator::deserialize(class std::map<std::string, class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_map<std::string > >, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_map<std::string > > > > >) –> void

get_lb_function_cutoff(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the lower bound cutoff

C++: numeric::interpolation::spline::Interpolator::get_lb_function_cutoff() const –> double

get_lb_function_intercept(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the lower bound intercept

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_lb_function_intercept() const –> double

get_lb_function_slope(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the lower bound slope

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_lb_function_slope() const –> double

get_ub_function_cutoff(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the upper bound cutoff

C++: numeric::interpolation::spline::Interpolator::get_ub_function_cutoff() const –> double

get_ub_function_intercept(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the upper bound intercept

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_ub_function_intercept() const –> double

get_ub_function_slope(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the upper bound slope

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_ub_function_slope() const –> double

has_lb_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → bool¶

return true if the interpolator has a defined lower bound function

C++: numeric::interpolation::spline::Interpolator::has_lb_function() const –> bool

has_ub_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → bool¶

return false if the interpolator has a defined upper bound function

C++: numeric::interpolation::spline::Interpolator::has_ub_function() const –> bool

interpolate(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, x: float, y: float, dy: float) → None¶: C++: numeric::interpolation::spline::Interpolator::interpolate(double, double &, double &) const –> void

same_type_as_me(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, other: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → bool¶: C++: numeric::interpolation::spline::Interpolator::same_type_as_me(const class numeric::interpolation::spline::Interpolator &) const –> bool

serialize(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → pyrosetta.rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t¶

serialize the Interpolator to a json_spirit object

C++: numeric::interpolation::spline::Interpolator::serialize() const –> class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_vector<std::string > >

set_lb_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, lb: float, slope: float, intercept: float) → None¶

set a linear function describing the behavior of the interpolator after a given lower bound. This lower bound can be distinct from the lb of the spline

C++: numeric::interpolation::spline::Interpolator::set_lb_function(const double &, const double &, const double &) –> void

set_ub_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, ub: float, slope: float, intercept: float) → None¶

set a linear function describing the behavior of the interpolator after a given upper bound. This upper bound can be distinct from the ub of the spline

C++: numeric::interpolation::spline::Interpolator::set_ub_function(const double &, const double &, const double &) –> void

class pyrosetta.rosetta.numeric.interpolation.spline.LinearFunction¶

Bases: pybind11_builtins.pybind11_object

property cutoff¶

property intercept¶

property slope¶

class pyrosetta.rosetta.numeric.interpolation.spline.Point¶

Bases: pybind11_builtins.pybind11_object

property dy¶

property has_dy¶

property x¶

property y¶

class pyrosetta.rosetta.numeric.interpolation.spline.PolycubicSplineBase¶

Bases: pybind11_builtins.pybind11_object

assign(self: pyrosetta.rosetta.numeric.interpolation.spline.PolycubicSplineBase, : pyrosetta.rosetta.numeric.interpolation.spline.PolycubicSplineBase) → pyrosetta.rosetta.numeric.interpolation.spline.PolycubicSplineBase¶: C++: numeric::interpolation::spline::PolycubicSplineBase::operator=(const class numeric::interpolation::spline::PolycubicSplineBase &) –> class numeric::interpolation::spline::PolycubicSplineBase &

clone(self: pyrosetta.rosetta.numeric.interpolation.spline.PolycubicSplineBase) → pyrosetta.rosetta.numeric.interpolation.spline.PolycubicSplineBase¶

Pure virtual clone() function: returns an owning pointer to a copy of this object.

Must be implemented by derived classes.

C++: numeric::interpolation::spline::PolycubicSplineBase::clone() const –> class std::shared_ptr<class numeric::interpolation::spline::PolycubicSplineBase>

dimensionality(self: pyrosetta.rosetta.numeric.interpolation.spline.PolycubicSplineBase) → int¶

Get the dimensionality of the derived class.

Needed to allow pointer casts.

C++: numeric::interpolation::spline::PolycubicSplineBase::dimensionality() const –> unsigned long

class pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator¶

Bases: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator

assign(self: pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator, : pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator) → pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator¶: C++: numeric::interpolation::spline::SimpleInterpolator::operator=(const class numeric::interpolation::spline::SimpleInterpolator &) –> class numeric::interpolation::spline::SimpleInterpolator &

clone(self: pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator) → pyrosetta.rosetta.numeric.interpolation.spline.Interpolator¶: C++: numeric::interpolation::spline::SimpleInterpolator::clone() const –> class std::shared_ptr<class numeric::interpolation::spline::Interpolator>

compute_lb_function_solution(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, x: float, y: float) → None¶

compute the y value of the lower bound function given an x value

C++: numeric::interpolation::spline::Interpolator::compute_lb_function_solution(double, double &) const –> void

compute_ub_function_solution(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, x: float, y: float) → None¶

compute the y value of the lower bound function given an x value

C++: numeric::interpolation::spline::Interpolator::compute_ub_function_solution(double, double &) const –> void

ddy(self: pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator) → pyrosetta.rosetta.utility.vector1_double¶

accessors for the second derivative values specified for each knot

C++: numeric::interpolation::spline::SimpleInterpolator::ddy() const –> const class utility::vector1<double, class std::allocator<double> > &

deserialize(self: pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator, data: pyrosetta.rosetta.std.map_std_string_utility_json_spirit_Value_impl_utility_json_spirit_Config_map_std_string_t) → None¶

deserialize a json_spirit object to a Interpolator

C++: numeric::interpolation::spline::SimpleInterpolator::deserialize(class std::map<std::string, class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_map<std::string > >, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_map<std::string > > > > >) –> void

get_lb_function_cutoff(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the lower bound cutoff

C++: numeric::interpolation::spline::Interpolator::get_lb_function_cutoff() const –> double

get_lb_function_intercept(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the lower bound intercept

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_lb_function_intercept() const –> double

get_lb_function_slope(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the lower bound slope

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_lb_function_slope() const –> double

get_ub_function_cutoff(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the upper bound cutoff

C++: numeric::interpolation::spline::Interpolator::get_ub_function_cutoff() const –> double

get_ub_function_intercept(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the upper bound intercept

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_ub_function_intercept() const –> double

get_ub_function_slope(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → float¶

get the upper bound slope

Vikram K. Mulligan (vmulligan.org).

C++: numeric::interpolation::spline::Interpolator::get_ub_function_slope() const –> double

has_lb_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → bool¶

return true if the interpolator has a defined lower bound function

C++: numeric::interpolation::spline::Interpolator::has_lb_function() const –> bool

has_ub_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → bool¶

return false if the interpolator has a defined upper bound function

C++: numeric::interpolation::spline::Interpolator::has_ub_function() const –> bool

interpolate(self: pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator, x: float, y: float, dy: float) → None¶: C++: numeric::interpolation::spline::SimpleInterpolator::interpolate(double, double &, double &) const –> void

same_type_as_me(self: pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator, other: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator) → bool¶: C++: numeric::interpolation::spline::SimpleInterpolator::same_type_as_me(const class numeric::interpolation::spline::Interpolator &) const –> bool

serialize(self: pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator) → pyrosetta.rosetta.utility.json_spirit.Value_impl_utility_json_spirit_Config_vector_std_string_t¶

serialize the Interpolator to a json_spirit object

C++: numeric::interpolation::spline::SimpleInterpolator::serialize() const –> class utility::json_spirit::Value_impl<struct utility::json_spirit::Config_vector<std::string > >

set_lb_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, lb: float, slope: float, intercept: float) → None¶

set a linear function describing the behavior of the interpolator after a given lower bound. This lower bound can be distinct from the lb of the spline

C++: numeric::interpolation::spline::Interpolator::set_lb_function(const double &, const double &, const double &) –> void

set_ub_function(self: pyrosetta.rosetta.numeric.interpolation.spline.Interpolator, ub: float, slope: float, intercept: float) → None¶

set a linear function describing the behavior of the interpolator after a given upper bound. This upper bound can be distinct from the ub of the spline

C++: numeric::interpolation::spline::Interpolator::set_ub_function(const double &, const double &, const double &) –> void

x(self: pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator) → pyrosetta.rosetta.utility.vector1_double¶

accessor for the x-values defining the interpolation knots

C++: numeric::interpolation::spline::SimpleInterpolator::x() const –> const class utility::vector1<double, class std::allocator<double> > &

y(self: pyrosetta.rosetta.numeric.interpolation.spline.SimpleInterpolator) → pyrosetta.rosetta.utility.vector1_double¶

accessor for the y-values specified for each knot

C++: numeric::interpolation::spline::SimpleInterpolator::y() const –> const class utility::vector1<double, class std::allocator<double> > &

class pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator¶

Bases: pybind11_builtins.pybind11_object

add_boundary_function(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator, tag: str, cutoff: float, slope: float, intercept: float) → None¶: C++: numeric::interpolation::spline::SplineGenerator::add_boundary_function(const std::string &, const double &, const double &, const double &) –> void

add_known_value(*args, **kwargs)¶

Overloaded function.

add_known_value(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator, x: float, y: float) -> None

C++: numeric::interpolation::spline::SplineGenerator::add_known_value(double, double) –> void

add_known_value(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator, x: float, y: float, dy: float) -> None

C++: numeric::interpolation::spline::SplineGenerator::add_known_value(double, double, double) –> void

get_boundary_functions(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator) → pyrosetta.rosetta.std.map_std_string_numeric_interpolation_spline_LinearFunction¶: C++: numeric::interpolation::spline::SplineGenerator::get_boundary_functions() const –> const class std::map<std::string, struct numeric::interpolation::spline::LinearFunction, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, struct numeric::interpolation::spline::LinearFunction> > > &

get_interpolator(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator) → pyrosetta.rosetta.numeric.interpolation.spline.Interpolator¶: C++: numeric::interpolation::spline::SplineGenerator::get_interpolator() –> class std::shared_ptr<class numeric::interpolation::spline::Interpolator>

get_lbdy(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator) → float¶: C++: numeric::interpolation::spline::SplineGenerator::get_lbdy() const –> double

get_lbx(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator) → float¶: C++: numeric::interpolation::spline::SplineGenerator::get_lbx() const –> double

get_lby(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator) → float¶: C++: numeric::interpolation::spline::SplineGenerator::get_lby() const –> double

get_num_points(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator) → int¶: C++: numeric::interpolation::spline::SplineGenerator::get_num_points() const –> unsigned long

get_points(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator) → pyrosetta.rosetta.utility.vector1_numeric_interpolation_spline_Point¶: C++: numeric::interpolation::spline::SplineGenerator::get_points() const –> const class utility::vector1<struct numeric::interpolation::spline::Point, class std::allocator<struct numeric::interpolation::spline::Point> > &

get_ubdy(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator) → float¶: C++: numeric::interpolation::spline::SplineGenerator::get_ubdy() const –> double

get_ubx(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator) → float¶: C++: numeric::interpolation::spline::SplineGenerator::get_ubx() const –> double

get_uby(self: pyrosetta.rosetta.numeric.interpolation.spline.SplineGenerator) → float¶: C++: numeric::interpolation::spline::SplineGenerator::get_uby() const –> double

class pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline¶

Bases: pybind11_builtins.pybind11_object

Clone(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline) → pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline¶

copy constructor

C++: numeric::interpolation::spline::TricubicSpline::Clone() const –> class numeric::interpolation::spline::TricubicSpline *

F(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline, x: float, y: float, z: float) → float¶

value at (x, y)

C++: numeric::interpolation::spline::TricubicSpline::F(double, double, double) const –> double

dFdx(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline, x: float, y: float, z: float) → float¶

partial derivative at (x, y, z) for x

C++: numeric::interpolation::spline::TricubicSpline::dFdx(double, double, double) const –> double

dFdy(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline, x: float, y: float, z: float) → float¶

partial derivative at (x, y, z) for y

C++: numeric::interpolation::spline::TricubicSpline::dFdy(double, double, double) const –> double

dFdz(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline, x: float, y: float, z: float) → float¶

partial derivative at (x, y, z) for z

C++: numeric::interpolation::spline::TricubicSpline::dFdz(double, double, double) const –> double

get_dsecox(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline) → pyrosetta.rosetta.numeric.MathTensor_double_t¶

get the second order derivatives of the spline

C++: numeric::interpolation::spline::TricubicSpline::get_dsecox() const –> const class numeric::MathTensor<double> &

get_dsecoxy(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline) → pyrosetta.rosetta.numeric.MathTensor_double_t¶: C++: numeric::interpolation::spline::TricubicSpline::get_dsecoxy() const –> const class numeric::MathTensor<double> &

get_dsecoxyz(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline) → pyrosetta.rosetta.numeric.MathTensor_double_t¶: C++: numeric::interpolation::spline::TricubicSpline::get_dsecoxyz() const –> const class numeric::MathTensor<double> &

get_dsecoxz(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline) → pyrosetta.rosetta.numeric.MathTensor_double_t¶: C++: numeric::interpolation::spline::TricubicSpline::get_dsecoxz() const –> const class numeric::MathTensor<double> &

get_dsecoy(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline) → pyrosetta.rosetta.numeric.MathTensor_double_t¶: C++: numeric::interpolation::spline::TricubicSpline::get_dsecoy() const –> const class numeric::MathTensor<double> &

get_dsecoyz(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline) → pyrosetta.rosetta.numeric.MathTensor_double_t¶: C++: numeric::interpolation::spline::TricubicSpline::get_dsecoyz() const –> const class numeric::MathTensor<double> &

get_dsecoz(self: pyrosetta.rosetta.numeric.interpolation.spline.TricubicSpline) → pyrosetta.rosetta.numeric.MathTensor_double_t¶: C++: numeric::interpolation::spline::TricubicSpline::get_dsecoz() const –> const class numeric::MathTensor<double> &

pyrosetta.rosetta.numeric.interpolation.spline.deep_copy(*args, **kwargs)¶

Overloaded function.

deep_copy(: numeric::interpolation::spline::PolycubicSplineBase) -> numeric::interpolation::spline::PolycubicSplineBase

C++: numeric::interpolation::spline::deep_copy(const class numeric::interpolation::spline::PolycubicSplineBase &) –> class std::shared_ptr<class numeric::interpolation::spline::PolycubicSplineBase>

deep_copy(source: numeric::interpolation::spline::BicubicSpline) -> numeric::interpolation::spline::BicubicSpline

C++: numeric::interpolation::spline::deep_copy(const class numeric::interpolation::spline::BicubicSpline &) –> class std::shared_ptr<class numeric::interpolation::spline::BicubicSpline>

deep_copy(: numeric::interpolation::spline::CubicSpline) -> numeric::interpolation::spline::CubicSpline

C++: numeric::interpolation::spline::deep_copy(const class numeric::interpolation::spline::CubicSpline &) –> class std::shared_ptr<class numeric::interpolation::spline::CubicSpline>

pyrosetta.rosetta.numeric.interpolation.spline.get_PolycubicSpline_F(splinebase: pyrosetta.rosetta.numeric.interpolation.spline.PolycubicSplineBase, coords: pyrosetta.rosetta.utility.vector1_double) → float¶

Given a PolycubicSplineBase and a set of coordinates, call PolycubicSpline<N>::F and return the value.

Convenience function to hide the switch/case logic. Only works for PolycubicSplines of dimensionality 3 through 9.

Vikram K. Mulligan (vmullig.edu).

C++: numeric::interpolation::spline::get_PolycubicSpline_F(class std::shared_ptr<const class numeric::interpolation::spline::PolycubicSplineBase>, const class utility::vector1<double, class std::allocator<double> > &) –> double

pyrosetta.rosetta.numeric.interpolation.spline.get_PolycubicSpline_gradient(splinebase: pyrosetta.rosetta.numeric.interpolation.spline.PolycubicSplineBase, coords: pyrosetta.rosetta.utility.vector1_double, gradient_out: pyrosetta.rosetta.utility.vector1_double) → None¶

Given a PolycubicSplineBase and a set of coordinates, call PolycubicSpline<N>::dFdall and return the value.

Convenience function to hide the switch/case logic. Only works for PolycubicSplines of dimensionality 3 through 9.

Vikram K. Mulligan (vmullig.edu).

C++: numeric::interpolation::spline::get_PolycubicSpline_gradient(class std::shared_ptr<const class numeric::interpolation::spline::PolycubicSplineBase>, const class utility::vector1<double, class std::allocator<double> > &, class utility::vector1<double, class std::allocator<double> > &) –> void

pyrosetta.rosetta.numeric.interpolation.spline.hokey_template_workaround() → None¶

Dummy function, never to be called. This is only here to ensure that the compiler creates: PolycubicSpline<3> through PolycubicSpline<9> classes.

C++: numeric::interpolation::spline::hokey_template_workaround() –> void

class pyrosetta.rosetta.numeric.interpolation.spline.interp_range¶

Bases: pybind11_builtins.pybind11_object

property interp¶

property lb¶

property ub¶

pyrosetta.rosetta.numeric.interpolation.spline.spline_interpolate(xa: pyrosetta.rosetta.utility.vector1_double, ya: pyrosetta.rosetta.utility.vector1_double, y2a: pyrosetta.rosetta.utility.vector1_double, x: float, y: float, dy: float) → None¶: C++: numeric::interpolation::spline::spline_interpolate(const class utility::vector1<double, class std::allocator<double> > &, const class utility::vector1<double, class std::allocator<double> > &, const class utility::vector1<double, class std::allocator<double> > &, double, double &, double &) –> void

pyrosetta.rosetta.numeric.interpolation.spline.spline_second_derivative(x: pyrosetta.rosetta.utility.vector1_double, y: pyrosetta.rosetta.utility.vector1_double, yp1: float, ypn: float) → pyrosetta.rosetta.utility.vector1_double¶: C++: numeric::interpolation::spline::spline_second_derivative(const class utility::vector1<double, class std::allocator<double> > &, const class utility::vector1<double, class std::allocator<double> > &, double, double) –> class utility::vector1<double, class std::allocator<double> >

pyrosetta.rosetta.numeric.interpolation.spline.sqr(x: float) → float¶: C++: numeric::interpolation::spline::sqr(double) –> double