Rosetta  2021.16
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Member Functions | Private Member Functions | Private Attributes | List of all members
core::scoring::loop_graph::evaluator::SixDTransRotPotential Class Reference

#include <SixDTransRotPotential.hh>

Inheritance diagram for core::scoring::loop_graph::evaluator::SixDTransRotPotential:
Inheritance graph
[legend]

Public Member Functions

 SixDTransRotPotential (std::string const &filename)
 
 SixDTransRotPotential (numeric::MathNTensor< core::Real, 6 > const &tensor, utility::json_spirit::mObject const &json)
 
 ~SixDTransRotPotential () override
 
core::Real evaluate (core::kinematics::Jump const &j) const
 
std::pair< Vector, Vectorget_derivative (core::kinematics::Jump const &j) const
 
core::Real evaluate (Vector const &t, Vector const &rotation_vector, bool const compute_deriv, std::pair< Vector, Vector > &deriv) const
 
void set_enforce_continuity_at_pi (bool const &setting)
 
bool enforce_continuity_at_pi () const
 

Private Member Functions

void initialize_from_json (utility::json_spirit::mObject const &json)
 
void adjust_near_pi (Vector const &rotation_vector, core::Real &value, utility::fixedsizearray1< core::Real, 6 > &outvals, bool const &compute_deriv, utility::fixedsizearray1< core::Real, 6 > &tensor_deriv) const
 
core::Real evaluate_constraining_potential (Distance const &R) const
 
std::pair< Vector, Vectorevaluate_constraining_potential_derivative (Vector const &t) const
 

Private Attributes

numeric::MathNTensor
< core::Real, 6 > 
tensor_
 
utility::fixedsizearray1
< core::Real, 6 > 
minval_
 
utility::fixedsizearray1
< core::Real, 6 > 
binwidth_
 
core::Real Rmax_
 
core::Real Emax_
 
bool enforce_continuity_at_pi_
 
bool const turn_off_rotation_dependence_
 
bool const use_cubic_interp_
 
utility::fixedsizearray1
< numeric::interpolation::CatmullRomSplineBoundaryType, 6 >
const 
boundary_
 

Constructor & Destructor Documentation

core::scoring::loop_graph::evaluator::SixDTransRotPotential::SixDTransRotPotential ( std::string const &  filename)

References initialize_from_json(), and tensor_.

core::scoring::loop_graph::evaluator::SixDTransRotPotential::SixDTransRotPotential ( numeric::MathNTensor< core::Real, 6 > const &  tensor,
utility::json_spirit::mObject const &  json 
)

References initialize_from_json(), and tensor_.

core::scoring::loop_graph::evaluator::SixDTransRotPotential::~SixDTransRotPotential ( )
overridedefault

Member Function Documentation

void core::scoring::loop_graph::evaluator::SixDTransRotPotential::adjust_near_pi ( Vector const &  rotation_vector,
core::Real value,
utility::fixedsizearray1< core::Real, 6 > &  outvals,
bool const &  compute_deriv,
utility::fixedsizearray1< core::Real, 6 > &  tensor_deriv 
) const
private

References core::pose::motif::a(), binwidth_, minval_, and tensor_.

Referenced by evaluate().

bool core::scoring::loop_graph::evaluator::SixDTransRotPotential::enforce_continuity_at_pi ( ) const
inline
core::Real core::scoring::loop_graph::evaluator::SixDTransRotPotential::evaluate ( core::kinematics::Jump const &  j) const
core::Real core::scoring::loop_graph::evaluator::SixDTransRotPotential::evaluate ( Vector const &  t,
Vector const &  rotation_vector,
bool const  compute_deriv,
std::pair< Vector, Vector > &  deriv 
) const

magnitude of rotation_vector should be rotation angle in degrees, maximum of 180. derivative is pair corresponding to translation derivative and rotvector derivative

References adjust_near_pi(), binwidth_, boundary_, enforce_continuity_at_pi_, evaluate_constraining_potential(), evaluate_constraining_potential_derivative(), minval_, Rmax_, tensor_, turn_off_rotation_dependence_, use_cubic_interp_, and core::scoring::loop_graph::evaluator::zero_out_rotation_components().

core::Real core::scoring::loop_graph::evaluator::SixDTransRotPotential::evaluate_constraining_potential ( Distance const &  R) const
private

super-steep potential beyond Rmax to really penalize movement outside Rmax. Arbitrarily using R^6 potential.

References Emax_, and Rmax_.

Referenced by evaluate().

std::pair< Vector, Vector > core::scoring::loop_graph::evaluator::SixDTransRotPotential::evaluate_constraining_potential_derivative ( Vector const &  t) const
private

References Emax_, and Rmax_.

Referenced by evaluate().

std::pair< Vector, Vector > core::scoring::loop_graph::evaluator::SixDTransRotPotential::get_derivative ( core::kinematics::Jump const &  j) const
void core::scoring::loop_graph::evaluator::SixDTransRotPotential::initialize_from_json ( utility::json_spirit::mObject const &  json)
private
void core::scoring::loop_graph::evaluator::SixDTransRotPotential::set_enforce_continuity_at_pi ( bool const &  setting)
inline

Member Data Documentation

utility::fixedsizearray1< core::Real, 6 > core::scoring::loop_graph::evaluator::SixDTransRotPotential::binwidth_
private
utility::fixedsizearray1< numeric::interpolation::CatmullRomSplineBoundaryType, 6 > const core::scoring::loop_graph::evaluator::SixDTransRotPotential::boundary_
private

Referenced by evaluate().

core::Real core::scoring::loop_graph::evaluator::SixDTransRotPotential::Emax_
private
bool core::scoring::loop_graph::evaluator::SixDTransRotPotential::enforce_continuity_at_pi_
private
utility::fixedsizearray1< core::Real, 6 > core::scoring::loop_graph::evaluator::SixDTransRotPotential::minval_
private
core::Real core::scoring::loop_graph::evaluator::SixDTransRotPotential::Rmax_
private
numeric::MathNTensor< core::Real, 6 > core::scoring::loop_graph::evaluator::SixDTransRotPotential::tensor_
private
bool const core::scoring::loop_graph::evaluator::SixDTransRotPotential::turn_off_rotation_dependence_
private

Referenced by evaluate().

bool const core::scoring::loop_graph::evaluator::SixDTransRotPotential::use_cubic_interp_
private

Referenced by evaluate().


The documentation for this class was generated from the following files: