Compute recovery statistics that consider the membrane environment. More...

#include <devel/init.hh>
#include <core/conformation/PointGraph.hh>
#include <core/conformation/find_neighbors.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/operation/TaskOperations.hh>
#include <core/pack/task/operation/TaskOperationFactory.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/conformation/Residue.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <protocols/membrane/AddMembraneMover.hh>
#include <core/conformation/membrane/ImplicitLipidInfo.hh>
#include <core/conformation/membrane/MembraneInfo.hh>
#include <core/conformation/membrane/MembraneGeometry.hh>
#include <core/conformation/Conformation.hh>
#include <utility/io/ozstream.hh>
#include <utility/file/file_sys_util.hh>
#include <basic/Tracer.hh>
#include <basic/datacache/DataMap.hh>
#include <utility/vector1.hh>
#include <utility/excn/Exceptions.hh>
#include <ObjexxFCL/format.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <sstream>
#include <core/conformation/PointGraphData.hh>
#include <utility/graph/UpperEdgeGraph.hh>
#include <core/import_pose/import_pose.hh>

Namespaces
	sequence_recovery

Functions
void	init_usage_prompt (std::string exe)

core::pack::task::TaskFactoryOP	setup_tf (core::pack::task::TaskFactoryOP task_factory_)
	load custom TaskOperations according to an xml-like utility::tag file More...

void	fill_num_neighbors (pose::Pose &pose, utility::vector1< core::Size > &num_nbs)
	helper method which uses the tenA nb graph in the pose object to fill a vector with nb counts More...

std::set< Size >	fill_designable_set (pose::Pose &pose, pack::task::TaskFactoryOP &tf)
	return the set of residues that are designable based given pose More...

void	measure_sequence_recovery (utility::vector1< core::pose::Pose > &native_poses, utility::vector1< core::pose::Pose > &redesign_poses)
	iterates over all designed positions and determines identity to native. outputs recoveries to file. More...

void	measure_rotamer_recovery (utility::vector1< core::pose::Pose > &, utility::vector1< core::pose::Pose > &)

int	main (int argc, char *argv[])

Variables
static basic::Tracer	TR ("sequence_recovery")

std::string	usage_string

FileOptionKey const	sequence_recovery::native_pdb_list ("sequence_recovery::native_pdb_list")

FileOptionKey const	sequence_recovery::redesign_pdb_list ("sequence_recovery::redesign_pdb_list")

FileOptionKey const	sequence_recovery::parse_taskops_file ("sequence_recovery::parse_taskops_file")

BooleanOptionKey const	sequence_recovery::rotamer_recovery ("sequence_recovery::rotamer_recovery")

StringOptionKey const	sequence_recovery::seq_recov_filename ("sequence_recovery::seq_recov_filename")

StringOptionKey const	sequence_recovery::sub_matrix_filename ("sequence_recovery::sub_matrix_filename")

IntegerOptionKey const	sequence_recovery::se_cutoff ("sequence_recovery::se_cutoff")

Detailed Description

Compute recovery statistics that consider the membrane environment.

Author: Ron Jacak; P. Douglas Renfrew (renfr.nosp@m.ew@n.nosp@m.yu.ed.nosp@m.u) (added rotamer recovery, cleanup); Rebecca Alford (ralfo.nosp@m.rd3@.nosp@m.jhu.e.nosp@m.du) Adapted for membrane solvation

Function Documentation

◆ fill_designable_set()

std::set< Size > fill_designable_set	(	pose::Pose &	pose,
		pack::task::TaskFactoryOP &	tf
	)

return the set of residues that are designable based given pose

References create_a3b_hbs::ii, option, sequence_recovery::parse_taskops_file, beta_nonlocal::pose, oop_conformations::scorefxn, test.G200_Module_Region::tf, TR, and basic::options::OptionKeys::inout::dbms::user.

Referenced by measure_sequence_recovery().

◆ fill_num_neighbors()

void fill_num_neighbors	(	pose::Pose &	pose,
		utility::vector1< core::Size > &	num_nbs
	)

helper method which uses the tenA nb graph in the pose object to fill a vector with nb counts

References create_a3b_hbs::ii, and beta_nonlocal::pose.

Referenced by measure_sequence_recovery().

◆ init_usage_prompt()

void init_usage_prompt ( std::string exe )

References usage_string.

Referenced by main().

◆ main()

int main	(	int	argc,
		char *	argv[]
	)

◆ measure_rotamer_recovery()

void measure_rotamer_recovery	(	utility::vector1< core::pose::Pose > &	,
		utility::vector1< core::pose::Pose > &
	)

Referenced by main().

◆ measure_sequence_recovery()

void measure_sequence_recovery	(	utility::vector1< core::pose::Pose > &	native_poses,
		utility::vector1< core::pose::Pose > &	redesign_poses
	)

iterates over all designed positions and determines identity to native. outputs recoveries to file.

References basic::options::OptionKeys::remodel::core_cutoff, end, ObjexxFCL::format::F(), fill_designable_set(), fill_num_neighbors(), create_a3b_hbs::ii, beta_nonlocal::jj, n_total, docking::native_pose, usec::native_sequence, create_a3b_hbs::nres, option, docking::s, sequence_recovery::se_cutoff, sequence_recovery::seq_recov_filename, setup_tf(), sequence_recovery::sub_matrix_filename, value, and basic::options::OptionKeys::in::file::xyz.

Referenced by main().

◆ setup_tf()

core::pack::task::TaskFactoryOP setup_tf ( core::pack::task::TaskFactoryOP task_factory_ )

load custom TaskOperations according to an xml-like utility::tag file

The sequence recovery app can only handle taskops that do not use ResidueSelectors, unless they are anonymous (i.e. unnamed) ResidueSelectors that are declared as subtags of TaskOperations.

References subloop_histogram::iterator, option, sequence_recovery::parse_taskops_file, test.G204_Module_ScoreAnalysis::tops, and basic::options::OptionKeys::inout::dbms::user.

Referenced by measure_sequence_recovery().