per_residue_energies.cc File Reference

simple application for printing out energies from a Pose. More...

#include <devel/init.hh>
#include <core/types.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/pose/extra_pose_info_util.hh>
#include <basic/options/option.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/scoring/hbonds/HBondOptions.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/io/silent/SilentStruct.hh>
#include <core/io/silent/ScoreFileSilentStruct.hh>
#include <core/io/silent/SilentFileData.hh>
#include <core/io/silent/SilentFileOptions.hh>
#include <core/import_pose/pose_stream/util.hh>
#include <core/import_pose/pose_stream/MetaPoseInputStream.hh>
#include <utility/vector1.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/james.OptionKeys.gen.hh>
#include <string>

Functions
std::string	pdb_id (core::pose::PDBInfo const &pdbinfo, core::Size ii)
void	all_pair_energies (core::pose::Pose &pose, core::scoring::ScoreFunctionOP scorefxn, utility::vector1< utility::vector1< core::Real > > &pairwise_energies)
int	main (int argc, char *argv[])

Detailed Description

simple application for printing out energies from a Pose.

Author

James Thompson

Promoted to public by Rocco Moretti (rmore.nosp@m.tti@.nosp@m.u.was.nosp@m.hing.nosp@m.ton.e.nosp@m.du)

Function Documentation

void all_pair_energies	(	core::pose::Pose &	pose,
		core::scoring::ScoreFunctionOP	scorefxn,
		utility::vector1< utility::vector1< core::Real > > &	pairwise_energies
	)

References test.T200_Scoring::ii, and runtime_assert.

Referenced by main().

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

References all_pair_energies(), utility::io::oc::cout, james::debug(), test.T009_Exceptions::e, test.T200_Scoring::ii, devel::init(), utility::excn::Exception::msg(), option, options, pdb_id(), in::file::residue_type_set(), basic::options::OptionKeys::DisulfideInsertion::scorefxn, basic::options::OptionKeys::frags::scoring::scoring, basic::options::OptionKeys::in::file::silent, out::file::silent(), basic::options::OptionKeys::mh::match::ss, ObjexxFCL::string_of(), value, and basic::options::OptionKeys::optE::weights.

std::string pdb_id	(	core::pose::PDBInfo const &	pdbinfo,
		core::Size	ii
	)

References ObjexxFCL::string_of().

Referenced by main().