hbond_connect.cc File Reference

#include <devel/init.hh>
#include <core/pose/Pose.hh>
#include <utility/graph/Graph.hh>
#include <core/pose/PDBInfo.hh>
#include <core/scoring/hbonds/hbonds.hh>
#include <core/scoring/hbonds/HBondSet.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <protocols/minimization_packing/MinMover.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/conformation/Residue.hh>
#include <protocols/scoring/Interface.hh>
#include <basic/options/util.hh>
#include <core/types.hh>
#include <basic/Tracer.hh>
#include <ObjexxFCL/format.hh>
#include <iostream>
#include <core/import_pose/import_pose.hh>

Functions
void	show_residue_hbonds (pose::Pose const &pose, Size const seqpos)
void	count_residue_hbonds (scoring::hbonds::HBondSet const &hbond_set, Size const seqpos, utility::vector1< core::Real > &residue_hbonds)
utility::vector1< Real >	traverse_for_hbonds (utility::vector1< utility::vector1< Real > > const &interface_hbond_set)
void	output_interface_graphviz (core::pose::Pose const &pose, utility::graph::Graph const &g, std::ostream &os)
	writes out a connectivity description of the graph in the dot format readable by things like graphviz. (where the first column "DOT:" should be sed'ed out) More...
int	main (int argc, char *argv[])

Variables
static basic::Tracer	TR ("pilot_apps.interface_graph")

Function Documentation

count_residue_hbonds()

void count_residue_hbonds	(	scoring::hbonds::HBondSet const &	hbond_set,
		Size const	seqpos,
		utility::vector1< core::Real > &	residue_hbonds
	)

References test.T200_Scoring::hbond_set, and create_a3b_hbs::i.

Referenced by main().

main()

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

References argv, count_residue_hbonds(), utility::io::oc::cout, dist_cutoff, test.T009_Exceptions::e, end, g(), test.T200_Scoring::hbond_set, create_a3b_hbs::i, basic::init(), interface, create_a3b_hbs::j, make_symmdef_file_denovo::jump_num, vancomycin::min_mover, beta_nonlocal::mm, output_interface_graphviz(), beta_nonlocal::pose, pyrosetta.distributed.io::pose_from_file, oop_conformations::scorefxn, basic::options::start_files(), and traverse_for_hbonds().

output_interface_graphviz()

void output_interface_graphviz	(	core::pose::Pose const &	pose,
		utility::graph::Graph const &	g,
		std::ostream &	os
	)

writes out a connectivity description of the graph in the dot format readable by things like graphviz. (where the first column "DOT:" should be sed'ed out)

Parameters

os	- [in] - the output stream to write to

References predPRE::chain, dist_cutoff, g(), create_a3b_hbs::i, interface, make_symmdef_file_denovo::jump_num, and beta_nonlocal::pose.

Referenced by main().

show_residue_hbonds()

void show_residue_hbonds	(	pose::Pose const &	pose,
		Size const	seqpos
	)

References utility::io::oc::cout, ObjexxFCL::format::F(), test.T200_Scoring::hbond_set, create_a3b_hbs::i, test.T110_numeric::I, and beta_nonlocal::pose.

traverse_for_hbonds()

utility::vector1< Real > traverse_for_hbonds

(

utility::vector1< utility::vector1< Real > > const &

interface_hbond_set

)

References create_a3b_hbs::i, create_a3b_hbs::j, create_a3b_hbs::k, extract_by_sidechain_sasa_score::l, create_a3b_hbs::nres, and TR.

Referenced by main().

Variable Documentation

TR

basic::Tracer TR("pilot_apps.interface_graph") ( "pilot_apps.interface_graph"  )

static

Referenced by traverse_for_hbonds().