interface_energy.cc File Reference

#include <basic/Tracer.hh>
#include <basic/options/util.hh>
#include <basic/options/option.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <core/import_pose/import_pose.hh>
#include <devel/init.hh>
#include <core/scoring/methods/ContextDependentLRTwoBodyEnergy.hh>
#include <core/scoring/methods/ContextIndependentLRTwoBodyEnergy.hh>
#include <core/scoring/LREnergyContainer.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/EnergyGraph.hh>
#include <core/scoring/methods/Methods.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/pose/PDBInfo.hh>
#include <core/pose/Pose.hh>
#include <utility/vector1.hh>
#include <string>
#include <iostream>
#include <fstream>

Functions
void	load_set (std::string setf, utility::vector1< Size > &rset, core::pose::Pose &ps)
	loads a set of residues from file. The file format is as follows: More...
void	print_pdb_info (Size ridx, core::pose::Pose const &ps)
	given a residue in a pose, prints its identifier in the PDB file from which the pose was loaded. More...
int	main (int argc, char *argv[])

Variables
static basic::Tracer	TR ("interface_energy.main")

Function Documentation

void load_set	(	std::string	setf,
		utility::vector1< Size > &	rset,
		core::pose::Pose &	ps
	)

loads a set of residues from file. The file format is as follows:

C1 R1 I1
... CN RN IN
Here, Ci, Ri, and Ii indicate the chain identifier, residue index, and insertion code (as specified in the pose's input PDB file) of the ith residue in the set (i=1,...,N; N>=1).

Parameters

[in]	path	to the input file.
[out]	rset	vector to hold the residues. The vector must be passed empty.
[in]	ps	the pose.

: after this function has been called, rset[i] is the pose index of the residue specified by the ith input line (i=1,...,N).

: blank chain identifiers and insertion codes must be specified with the '_' character.

References utility::options::OptionKeys::options::exit, and basic::options::TR.

Referenced by main().

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

References utility::io::oc::cerr, utility::io::oc::cout, test.T009_Exceptions::e, test.T200_Scoring::emap, devel::init(), basic::options::OptionKeys::frags::j, load_set(), utility::excn::Exception::msg(), NEW_OPT, basic::options::option, pyrosetta.distributed.io::pose_from_file, print_pdb_info(), basic::options::OptionKeys::DisulfideInsertion::scorefxn, basic::options::start_file(), and basic::options::OptionKeys::optE::weights.

void print_pdb_info	(	Size	ridx,
		core::pose::Pose const &	ps
	)

given a residue in a pose, prints its identifier in the PDB file from which the pose was loaded.

Parameters

[in]	ridx	index of one residue in the pose
[in]	ps	the pose

blank chain identifiers and insertion codes are printed as '_'.

References utility::io::oc::cout.

Referenced by main().

Variable Documentation

basic::Tracer TR("interface_energy.main")

static