A3BHbsCreatorMover Class Reference

Inheritance diagram for A3BHbsCreatorMover:

Public Member Functions
	A3BHbsCreatorMover ()
	~A3BHbsCreatorMover () override=default
void	apply (core::pose::Pose &pose) override
void	repack (core::pose::Pose &pose)
void	scan (core::pose::Pose &pose, char const hbs_chn)
void	make_a3b_pose (pose::Pose &pose, pose::Pose &a3bpose)
void	delete_extra_residues (core::pose::Pose &pose)
void	add_hbond_and_omega_constraints_starting_at_seqpos (Pose &pose, Size const seqpos)
void	do_mc (core::pose::Pose &pose)
std::string	get_name () const override

Private Attributes
ScoreFunctionOP	score_fxn_
ScoreFunctionOP	score_fxn_cart_
Size	hbs_length_
bool	mut_gly_
std::map< Size, Vector >	former_CAs_
Size	offset_
char	hbs_chain_
utility::vector1< Size >	oldnums_

Constructor & Destructor Documentation

A3BHbsCreatorMover()

A3BHbsCreatorMover::A3BHbsCreatorMover

(

)

References basic::options::OptionKeys::constraints::constraints, score_fxn_, and score_fxn_cart_.

Referenced by main().

~A3BHbsCreatorMover()

A3BHbsCreatorMover::~A3BHbsCreatorMover ( )

overridedefault

Member Function Documentation

add_hbond_and_omega_constraints_starting_at_seqpos()

void A3BHbsCreatorMover::add_hbond_and_omega_constraints_starting_at_seqpos	(	Pose &	pose,
		Size const	seqpos
	)

References basic::options::OptionKeys::constraints::constraints, hbs_chain_, create_a3b_hbs::i, create_a3b_hbs::i_omg_atom, create_a3b_hbs::nres, oldnums_, beta_nonlocal::pose, and TR.

Referenced by apply().

apply()

void A3BHbsCreatorMover::apply ( core::pose::Pose &  pose )

override

References add_hbond_and_omega_constraints_starting_at_seqpos(), orn_macrocycle::ala, a3b_hbs_creator::change_resnums, create_a3b_hbs::chn, basic::options::OptionKeys::constraints::constraints, create_a3b_hbs::cyn, delete_extra_residues(), do_mc(), a3b_hbs_creator::final_mc, a3b_hbs_creator::final_minimize, a3b_hbs_creator::final_repack, former_CAs_, hbs_chain_, create_a3b_hbs::i, create_a3b_hbs::ii, create_a3b_hbs::last_of_first_chain, make_a3b_pose(), basic::options::OptionKeys::dna::specificity::min_type, beta_nonlocal::minM, beta_nonlocal::mm, offset_, oldnums_, option, create_a3b_hbs::pdb_info, beta_nonlocal::pose, repack(), beta_sc_scan::restype_set, score_fxn_, basic::options::OptionKeys::frags::scoring::scoring, setup_pert_foldtree(), TR, and value.

Referenced by pyrosetta.distributed.tasks.rosetta_scripts.BaseRosettaScriptsTask::execute().

delete_extra_residues()

void A3BHbsCreatorMover::delete_extra_residues

(

core::pose::Pose &

pose

)

References create_a3b_hbs::chn, hbs_chain_, a3b_hbs_creator::hbs_final_res, hbs_length_, create_a3b_hbs::i, option, and beta_nonlocal::pose.

Referenced by apply().

do_mc()

void A3BHbsCreatorMover::do_mc

(

core::pose::Pose &

pose

)

References create_a3b_hbs::desn_ta_min, a3b_hbs_creator::hbs_length, create_a3b_hbs::hbs_seq_position, create_a3b_hbs::i, create_a3b_hbs::j, create_a3b_hbs::k, mc, basic::options::OptionKeys::dna::specificity::min_type, basic::options::OptionKeys::MonteCarlo::MonteCarlo, option, pep_end(), pna::pert_dock_rbpm, orn_macrocycle::pert_mc, orn_macrocycle::pert_pep_random, orn_macrocycle::pert_pep_repeat, orn_macrocycle::pert_sequence, orn_macrocycle::pert_trial, beta_nonlocal::pose, score_fxn_, TR, and value.

Referenced by apply().

get_name()

std::string A3BHbsCreatorMover::get_name ( ) const

inlineoverride

make_a3b_pose()

void A3BHbsCreatorMover::make_a3b_pose	(	pose::Pose &	pose,
		pose::Pose &	a3bpose
	)

References orn_macrocycle::ala, alpha_to_beta(), create_a3b_hbs::chn, create_a3b_hbs::first_hbs_chain_res, former_CAs_, hbs_chain_, create_a3b_hbs::i, mut_gly_, name, offset_, create_a3b_hbs::old_pdb_info, beta_nonlocal::pose, create_a3b_hbs::r, beta_sc_scan::restype_set, and TR.

Referenced by apply().

repack()

void A3BHbsCreatorMover::repack

(

core::pose::Pose &

pose

)

References option, beta_nonlocal::pose, packing::resfile(), score_fxn_, test.G200_Module_Region::tf, and basic::options::OptionKeys::inout::dbms::user.

Referenced by apply().

scan()

void A3BHbsCreatorMover::scan	(	core::pose::Pose &	pose,
		char const	hbs_chn
	)

References create_a3b_hbs::alphaphi, create_a3b_hbs::alphapsi, create_a3b_hbs::best_pose, create_a3b_hbs::best_score, create_a3b_hbs::betaphi, create_a3b_hbs::betapsi, create_a3b_hbs::betatht, create_a3b_hbs::bin, create_a3b_hbs::first, create_a3b_hbs::i, basic::options::OptionKeys::dna::specificity::min_type, option, create_a3b_hbs::pdb_info, oop_conformations::phi, beta_nonlocal::pose, oop_conformations::psi, create_a3b_hbs::score, score_fxn_, create_a3b_hbs::test_pose, TR, and value.

Member Data Documentation

former_CAs_

std::map< Size, Vector > A3BHbsCreatorMover::former_CAs_

private

Referenced by apply(), and make_a3b_pose().

hbs_chain_

char A3BHbsCreatorMover::hbs_chain_

private

Referenced by add_hbond_and_omega_constraints_starting_at_seqpos(), apply(), delete_extra_residues(), and make_a3b_pose().

hbs_length_

Size A3BHbsCreatorMover::hbs_length_

private

Referenced by delete_extra_residues().

mut_gly_

bool A3BHbsCreatorMover::mut_gly_

private

Referenced by make_a3b_pose().

offset_

Size A3BHbsCreatorMover::offset_

private

Referenced by apply(), and make_a3b_pose().

oldnums_

utility::vector1< Size > A3BHbsCreatorMover::oldnums_

private

Referenced by add_hbond_and_omega_constraints_starting_at_seqpos(), and apply().

score_fxn_

ScoreFunctionOP A3BHbsCreatorMover::score_fxn_

private

Referenced by A3BHbsCreatorMover(), apply(), do_mc(), repack(), and scan().

score_fxn_cart_

ScoreFunctionOP A3BHbsCreatorMover::score_fxn_cart_

private

Referenced by A3BHbsCreatorMover().

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

• src/apps/pilot/awatkins/a3b_hbs_creator.cc