protocols::make_rot_lib::RotData Class Reference

#include <RotData.hh>

Public Member Functions
void	set_semi_energy_dist (core::Size i, core::Real setting)
void	set_semi_prob_dist (core::Size i, core::Real setting)
void	resize_semi_vectors (core::Size i)
void	set_twist (core::Real twist)
void	set_inter_rep (core::Real inter_rep)
void	set_inter_atr (core::Real inter_atr)
void	set_intra_rep (core::Real intra_rep)
void	set_intra_atr (core::Real intra_atr)
void	set_solvation (core::Real solvation)
bool	get_semirotameric ()
core::Real	get_semi_prob_dist (core::Size i)
core::Real	get_semi_energy_dist (core::Size i)
core::Real	get_twist ()
core::Real	get_inter_rep ()
core::Real	get_inter_atr ()
core::Real	get_intra_rep ()
core::Real	get_intra_atr ()
core::Real	get_solvation ()
	RotData (core::Size NumChi, core::Size NumCluster)
	RotData (core::Size NumChi, core::Size NumCluster, bool semirotameric)
	RotData (core::Size NumChi, core::Size NumBBs, core::Size NumCluster)
	RotData (core::Size NumChi, core::Size NumBBs, core::Size NumCluster, bool semirotameric)
void	set_bb (core::Size i, core::Real BB)
void	set_bb_id (core::Size i, core::Size bbid)
void	set_phi (core::Real Phi)
void	set_psi (core::Real Psi)
void	set_omg (core::Real Omega)
void	set_min_omg (core::Real MinOmega)
void	set_eps (core::Real Epsilon)
void	set_min_eps (core::Real MinEpsilon)
void	set_num_bbs (core::Size i)
core::Size	get_num_bbs ()
utility::vector1< core::Real >	get_bbs ()
void	resize_bbs (core::Size i)
void	resize_bb_ids (core::Size i)
core::Real	get_bb (core::Size i)
core::Size	get_bb_id (core::Size i)
core::Real	get_phi ()
core::Real	get_psi ()
core::Real	get_omg ()
core::Real	get_min_omg ()
core::Real	get_eps ()
core::Real	get_min_eps ()
void	set_energy (core::Real Energy)
core::Real	get_energy ()
void	set_probability (core::Real Probability)
core::Real	get_probability ()
void	set_num_chi (core::Size Num_Chi)
core::Size	get_num_chi ()
void	set_num_clusters (core::Size num)
core::Size	get_num_clusters ()
void	set_cluster_num (core::Size Cluster_Num)
core::Size	get_cluster_num ()
void	set_inp_chi (core::Real angle, core::Size num)
core::Real	get_inp_chi (core::Size num)
void	set_min_chi (core::Real angle, core::Size num)
core::Real	get_min_chi (core::Size num)
void	set_lib_chi_val (int val, core::Size num)
core::Real	get_lib_chi_val (core::Size num)
void	set_std_dev (core::Real STD, core::Size num)
core::Real	get_std_dev (core::Size num)
void	set_cen_dist (core::Real dist, core::Size num)
core::Real	get_cen_dist (core::Size num)
core::Size	get_min_cent_dist ()
void	show (std::ostream &out) const
	Output function, primarily for debugging purposes. More...
bool	load (std::istream &in)
	input function, primarily for debugging purposes. More...

Private Attributes
utility::vector1< core::Real >	bbs_
utility::vector1< core::Size >	bb_ids_
core::Size	num_bbs_
core::Real	omega_
core::Real	min_omega_
core::Real	epsilon_
core::Real	min_epsilon_
core::Real	energy_
core::Real	probability_
core::Size	num_chi_
core::Size	num_clusters_
core::Size	cluster_num_
utility::vector1< core::Real >	semi_energy_dist_
utility::vector1< core::Real >	semi_prob_dist_
utility::vector1< core::Real >	inp_chi_
utility::vector1< core::Real >	min_chi_
utility::vector1< core::Size >	lib_chi_val_
utility::vector1< core::Real >	std_dev_
utility::vector1< core::Real >	cen_dst_
core::Real	twist_
core::Real	inter_rep_
core::Real	inter_atr_
core::Real	intra_rep_
core::Real	intra_atr_
core::Real	solvation_
bool	semirotameric_

Friends
bool	operator== (RotData &r1, RotData &r2)

Constructor & Destructor Documentation

protocols::make_rot_lib::RotData::RotData	(	core::Size	NumChi,
		core::Size	NumCluster
	)

References bbs_, cen_dst_, inp_chi_, lib_chi_val_, min_chi_, num_bbs_, semi_energy_dist_, semi_prob_dist_, and std_dev_.

protocols::make_rot_lib::RotData::RotData	(	core::Size	NumChi,
		core::Size	NumCluster,
		bool	semirotameric
	)

References bbs_, cen_dst_, inp_chi_, lib_chi_val_, min_chi_, num_bbs_, semi_energy_dist_, semi_prob_dist_, and std_dev_.

protocols::make_rot_lib::RotData::RotData	(	core::Size	NumChi,
		core::Size	NumBBs,
		core::Size	NumCluster
	)

References bb_ids_, bbs_, cen_dst_, inp_chi_, lib_chi_val_, min_chi_, num_bbs_, semi_energy_dist_, semi_prob_dist_, and std_dev_.

protocols::make_rot_lib::RotData::RotData	(	core::Size	NumChi,
		core::Size	NumBBs,
		core::Size	NumCluster,
		bool	semirotameric
	)

References bb_ids_, bbs_, cen_dst_, inp_chi_, lib_chi_val_, min_chi_, num_bbs_, semi_energy_dist_, semi_prob_dist_, and std_dev_.

Member Function Documentation

core::Real protocols::make_rot_lib::RotData::get_bb ( core::Size  i )

inline

References bbs_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Size protocols::make_rot_lib::RotData::get_bb_id ( core::Size  i )

inline

References bb_ids_.

Referenced by protocols::make_rot_lib::operator==().

utility::vector1< core::Real > protocols::make_rot_lib::RotData::get_bbs ( )

inline

References bbs_.

Referenced by protocols::make_rot_lib::operator==().

core::Real protocols::make_rot_lib::RotData::get_cen_dist ( core::Size  num )

inline

References cen_dst_.

Referenced by protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Size protocols::make_rot_lib::RotData::get_cluster_num ( )

inline

References cluster_num_.

Referenced by protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Real protocols::make_rot_lib::RotData::get_energy ( )

inline

References energy_.

Referenced by protocols::make_rot_lib::operator==(), protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Real protocols::make_rot_lib::RotData::get_eps ( )

inline

References epsilon_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer(), and protocols::make_rot_lib::operator==().

core::Real protocols::make_rot_lib::RotData::get_inp_chi ( core::Size  num )

inline

References inp_chi_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer(), protocols::make_rot_lib::operator==(), protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Real protocols::make_rot_lib::RotData::get_inter_atr ( )

inline

References inter_atr_.

core::Real protocols::make_rot_lib::RotData::get_inter_rep ( )

inline

References inter_rep_.

core::Real protocols::make_rot_lib::RotData::get_intra_atr ( )

inline

References intra_atr_.

Referenced by protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Real protocols::make_rot_lib::RotData::get_intra_rep ( )

inline

References intra_rep_.

Referenced by protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Real protocols::make_rot_lib::RotData::get_lib_chi_val ( core::Size  num )

inline

References lib_chi_val_.

Referenced by protocols::make_rot_lib::operator==().

core::Size protocols::make_rot_lib::RotData::get_min_cent_dist ( )

inline

References cen_dst_.

core::Real protocols::make_rot_lib::RotData::get_min_chi ( core::Size  num )

inline

References min_chi_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::calc_dist(), protocols::make_rot_lib::calc_dist(), protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer(), protocols::make_rot_lib::operator==(), protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Real protocols::make_rot_lib::RotData::get_min_eps ( )

inline

References min_epsilon_.

Referenced by protocols::make_rot_lib::operator==(), protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Real protocols::make_rot_lib::RotData::get_min_omg ( )

inline

References min_omega_.

Referenced by protocols::make_rot_lib::operator==(), protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Size protocols::make_rot_lib::RotData::get_num_bbs ( )

inline

References num_bbs_.

Referenced by protocols::make_rot_lib::operator==(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Size protocols::make_rot_lib::RotData::get_num_chi ( )

inline

References num_chi_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::calc_dist(), protocols::make_rot_lib::calc_dist(), protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer(), protocols::make_rot_lib::operator==(), protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Size protocols::make_rot_lib::RotData::get_num_clusters ( )

inline

References num_clusters_.

Referenced by protocols::make_rot_lib::operator==(), protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Real protocols::make_rot_lib::RotData::get_omg ( )

inline

References omega_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer(), and protocols::make_rot_lib::operator==().

core::Real protocols::make_rot_lib::RotData::get_phi ( )

inline

References bbs_.

Referenced by protocols::make_rot_lib::pretty_print_rd().

core::Real protocols::make_rot_lib::RotData::get_probability ( )

inline

References probability_.

Referenced by protocols::make_rot_lib::operator==(), protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Real protocols::make_rot_lib::RotData::get_psi ( )

inline

References bbs_.

Referenced by protocols::make_rot_lib::pretty_print_rd().

core::Real protocols::make_rot_lib::RotData::get_semi_energy_dist ( core::Size  i )

inline

References semi_energy_dist_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

core::Real protocols::make_rot_lib::RotData::get_semi_prob_dist ( core::Size  i )

inline

References semi_prob_dist_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

bool protocols::make_rot_lib::RotData::get_semirotameric ( )

inline

References semirotameric_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Real protocols::make_rot_lib::RotData::get_solvation ( )

inline

References solvation_.

core::Real protocols::make_rot_lib::RotData::get_std_dev ( core::Size  num )

inline

References std_dev_.

Referenced by protocols::make_rot_lib::operator==(), protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

core::Real protocols::make_rot_lib::RotData::get_twist ( )

inline

References twist_.

Referenced by protocols::make_rot_lib::pretty_print_rd(), and protocols::make_rot_lib::MakeRotLibMover::print_rot_data().

bool protocols::make_rot_lib::RotData::load

(

std::istream &

in

)

input function, primarily for debugging purposes.

Return true on failure.

References bbs_, cen_dst_, cluster_num_, energy_, epsilon_, inp_chi_, lib_chi_val_, min_chi_, min_epsilon_, min_omega_, num_bbs_, num_chi_, num_clusters_, omega_, probability_, std_dev_, and protocols::make_rot_lib::TR().

void protocols::make_rot_lib::RotData::resize_bb_ids ( core::Size  i )

inline

References bb_ids_.

void protocols::make_rot_lib::RotData::resize_bbs ( core::Size  i )

inline

References bbs_.

void protocols::make_rot_lib::RotData::resize_semi_vectors ( core::Size  i )

inline

References semi_energy_dist_, and semi_prob_dist_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_bb ( core::Size  i, core::Real  BB  )

inline

References core::id::BB, and bbs_.

void protocols::make_rot_lib::RotData::set_bb_id ( core::Size  i, core::Size  bbid  )

inline

References bb_ids_.

void protocols::make_rot_lib::RotData::set_cen_dist ( core::Real  dist, core::Size  num  )

inline

References cen_dst_.

void protocols::make_rot_lib::RotData::set_cluster_num ( core::Size  Cluster_Num )

inline

References cluster_num_.

void protocols::make_rot_lib::RotData::set_energy ( core::Real  Energy )

inline

References energy_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_eps ( core::Real  Epsilon )

inline

References epsilon_.

void protocols::make_rot_lib::RotData::set_inp_chi ( core::Real  angle, core::Size  num  )

inline

References inp_chi_.

Referenced by protocols::make_rot_lib::init_rotamers_centroids().

void protocols::make_rot_lib::RotData::set_inter_atr ( core::Real  inter_atr )

inline

References inter_atr_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_inter_rep ( core::Real  inter_rep )

inline

References inter_rep_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_intra_atr ( core::Real  intra_atr )

inline

References intra_atr_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_intra_rep ( core::Real  intra_rep )

inline

References intra_rep_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_lib_chi_val ( int  val, core::Size  num  )

inline

References lib_chi_val_, and protocols::hybridization::val.

Referenced by protocols::make_rot_lib::init_rotamers_centroids().

void protocols::make_rot_lib::RotData::set_min_chi ( core::Real  angle, core::Size  num  )

inline

References min_chi_.

Referenced by protocols::make_rot_lib::init_rotamers_centroids(), and protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_min_eps ( core::Real  MinEpsilon )

inline

References min_epsilon_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_min_omg ( core::Real  MinOmega )

inline

References min_omega_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_num_bbs ( core::Size  i )

inline

References num_bbs_.

void protocols::make_rot_lib::RotData::set_num_chi ( core::Size  Num_Chi )

inline

References num_chi_.

void protocols::make_rot_lib::RotData::set_num_clusters ( core::Size  num )

inline

References num_clusters_.

void protocols::make_rot_lib::RotData::set_omg ( core::Real  Omega )

inline

References omega_.

void protocols::make_rot_lib::RotData::set_phi ( core::Real  Phi )

inline

References bbs_.

void protocols::make_rot_lib::RotData::set_probability ( core::Real  Probability )

inline

References probability_.

void protocols::make_rot_lib::RotData::set_psi ( core::Real  Psi )

inline

References bbs_.

void protocols::make_rot_lib::RotData::set_semi_energy_dist ( core::Size  i, core::Real  setting  )

inline

References semi_energy_dist_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_semi_prob_dist ( core::Size  i, core::Real  setting  )

inline

References semi_prob_dist_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_solvation ( core::Real  solvation )

inline

References solvation_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::set_std_dev ( core::Real  STD, core::Size  num  )

inline

References std_dev_.

void protocols::make_rot_lib::RotData::set_twist ( core::Real  twist )

inline

References twist_.

Referenced by protocols::make_rot_lib::MakeRotLibMover::minimize_rotamer().

void protocols::make_rot_lib::RotData::show

(

std::ostream &

out

)

const

Output function, primarily for debugging purposes.

References bbs_, cen_dst_, cluster_num_, energy_, epsilon_, inp_chi_, lib_chi_val_, min_chi_, min_epsilon_, min_omega_, num_bbs_, num_chi_, num_clusters_, omega_, probability_, semi_energy_dist_, semi_prob_dist_, semirotameric_, and std_dev_.

Friends And Related Function Documentation

bool operator== ( RotData &  r1, RotData &  r2  )

friend

Member Data Documentation

utility::vector1<core::Size> protocols::make_rot_lib::RotData::bb_ids_

private

Referenced by get_bb_id(), resize_bb_ids(), RotData(), and set_bb_id().

utility::vector1<core::Real> protocols::make_rot_lib::RotData::bbs_

private

Referenced by get_bb(), get_bbs(), get_phi(), get_psi(), load(), resize_bbs(), RotData(), set_bb(), set_phi(), set_psi(), and show().

utility::vector1< core::Real > protocols::make_rot_lib::RotData::cen_dst_

private

Referenced by get_cen_dist(), get_min_cent_dist(), load(), RotData(), set_cen_dist(), and show().

core::Size protocols::make_rot_lib::RotData::cluster_num_

private

Referenced by get_cluster_num(), load(), set_cluster_num(), and show().

core::Real protocols::make_rot_lib::RotData::energy_

private

Referenced by get_energy(), load(), set_energy(), and show().

core::Real protocols::make_rot_lib::RotData::epsilon_

private

Referenced by get_eps(), load(), set_eps(), and show().

utility::vector1< core::Real > protocols::make_rot_lib::RotData::inp_chi_

private

Referenced by get_inp_chi(), load(), RotData(), set_inp_chi(), and show().

core::Real protocols::make_rot_lib::RotData::inter_atr_

private

Referenced by get_inter_atr(), and set_inter_atr().

core::Real protocols::make_rot_lib::RotData::inter_rep_

private

Referenced by get_inter_rep(), and set_inter_rep().

core::Real protocols::make_rot_lib::RotData::intra_atr_

private

Referenced by get_intra_atr(), and set_intra_atr().

core::Real protocols::make_rot_lib::RotData::intra_rep_

private

Referenced by get_intra_rep(), and set_intra_rep().

utility::vector1< core::Size > protocols::make_rot_lib::RotData::lib_chi_val_

private

Referenced by get_lib_chi_val(), load(), RotData(), set_lib_chi_val(), and show().

utility::vector1< core::Real > protocols::make_rot_lib::RotData::min_chi_

private

Referenced by get_min_chi(), load(), RotData(), set_min_chi(), and show().

core::Real protocols::make_rot_lib::RotData::min_epsilon_

private

Referenced by get_min_eps(), load(), set_min_eps(), and show().

core::Real protocols::make_rot_lib::RotData::min_omega_

private

Referenced by get_min_omg(), load(), set_min_omg(), and show().

core::Size protocols::make_rot_lib::RotData::num_bbs_

private

Referenced by get_num_bbs(), load(), RotData(), set_num_bbs(), and show().

core::Size protocols::make_rot_lib::RotData::num_chi_

private

Referenced by get_num_chi(), load(), set_num_chi(), and show().

core::Size protocols::make_rot_lib::RotData::num_clusters_

private

Referenced by get_num_clusters(), load(), set_num_clusters(), and show().

core::Real protocols::make_rot_lib::RotData::omega_

private

Referenced by get_omg(), load(), set_omg(), and show().

core::Real protocols::make_rot_lib::RotData::probability_

private

Referenced by get_probability(), load(), set_probability(), and show().

utility::vector1< core::Real > protocols::make_rot_lib::RotData::semi_energy_dist_

private

Referenced by get_semi_energy_dist(), resize_semi_vectors(), RotData(), set_semi_energy_dist(), and show().

utility::vector1< core::Real > protocols::make_rot_lib::RotData::semi_prob_dist_

private

Referenced by get_semi_prob_dist(), resize_semi_vectors(), RotData(), set_semi_prob_dist(), and show().

bool protocols::make_rot_lib::RotData::semirotameric_

private

Referenced by get_semirotameric(), and show().

core::Real protocols::make_rot_lib::RotData::solvation_

private

Referenced by get_solvation(), and set_solvation().

utility::vector1< core::Real > protocols::make_rot_lib::RotData::std_dev_

private

Referenced by get_std_dev(), load(), RotData(), set_std_dev(), and show().

core::Real protocols::make_rot_lib::RotData::twist_

private

Referenced by get_twist(), and set_twist().

---

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

• src/protocols/make_rot_lib/RotData.hh
• src/protocols/make_rot_lib/RotData.cc