Rosetta Core  2014.35
Functions
core::pose::ncbb Namespace Reference

Functions

utility::vector1< core::Sizeinitialize_ncbbs (Pose &pose)
 
utility::vector1< core::Sizeinitialize_hbs (Pose &pose)
 
void add_hbs_constraint (core::pose::Pose &pose, core::Size oop_seq_position)
 Add constraints to keep hydrogen bond surrogate (hbs) macrocycle closed, default values (distance = 1.52, std = 0.05) More...
 
void add_hbs_constraint (core::pose::Pose &pose, core::Size hbs_seq_position, core::Real distance, core::Real std)
 Add constraints to keep hydrogen bond surrogate (hbs) ring closed. More...
 
utility::vector1< core::Sizeinitialize_oops (Pose &pose)
 
void add_oop_constraint (core::pose::Pose &pose, core::Size oop_seq_position)
 Add constraints to keep oligooxopiperazine (oop) ring closed, default values (distance = 1.5, std = 0.05) More...
 
void add_oop_constraint (core::pose::Pose &pose, core::Size oop_seq_position, core::Real distance, core::Real std)
 Add constraints to keep oligooxopiperazine (oop) ring closed. More...
 

Function Documentation

void core::pose::ncbb::add_hbs_constraint ( core::pose::Pose pose,
core::Size  hbs_pre_position 
)

Add constraints to keep hydrogen bond surrogate (hbs) macrocycle closed, default values (distance = 1.52, std = 0.05)

Referenced by initialize_ncbbs().

void core::pose::ncbb::add_hbs_constraint ( core::pose::Pose pose,
core::Size  hbs_pre_position,
core::Real  distance,
core::Real  std 
)

Add constraints to keep hydrogen bond surrogate (hbs) ring closed.

References core::pose::Pose::add_constraint(), angle, core::conformation::Residue::atom_index(), dihedral(), core::pose::Pose::residue(), and core::pose::TR.

void core::pose::ncbb::add_oop_constraint ( core::pose::Pose pose,
core::Size  oop_seq_position 
)

Add constraints to keep oligooxopiperazine (oop) ring closed, default values (distance = 1.5, std = 0.05)

Overloaded function which defines default values, calls more general add_oop_constraint function

Referenced by initialize_ncbbs(), and initialize_oops().

void core::pose::ncbb::add_oop_constraint ( core::pose::Pose pose,
core::Size  oop_seq_position,
core::Real  distance,
core::Real  std 
)

Add constraints to keep oligooxopiperazine (oop) ring closed.

General function to add atom pair constraints to CYP and CZP for given distance
Other constraints are setup to keep virtual atoms VYP fixed near CYP and VZP fixed near CZP

References core::pose::Pose::add_constraint(), core::scoring::constraints::AtomPairConstraint::atom(), core::conformation::Residue::atom_index(), core::pose::Pose::constraint_set(), core::conformation::Residue::has_variant_type(), core::chemical::OOP_PRE, core::pose::Pose::remove_constraint(), core::pose::Pose::residue(), runtime_assert_msg, and core::pose::TR.

utility::vector1< core::Size > core::pose::ncbb::initialize_hbs ( Pose &  pose)
utility::vector1< core::Size > core::pose::ncbb::initialize_ncbbs ( Pose &  pose)
utility::vector1< core::Size > core::pose::ncbb::initialize_oops ( Pose &  pose)