optE_simple.cc File Reference

#include <core/types.hh>
#include <core/chemical/AA.hh>
#include <core/conformation/Residue.hh>
#include <utility/excn/Exceptions.hh>
#include <devel/init.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/scoring/TenANeighborGraph.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pack/rotamer_set/RotamerSet.hh>
#include <core/pack/rotamer_set/RotamerSetFactory.hh>
#include <core/pack/packer_neighbors.hh>
#include <protocols/optimize_weights/OptEData.hh>
#include <utility/graph/Graph.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <core/optimization/types.hh>
#include <core/optimization/Multifunc.hh>
#include <protocols/optimize_weights/OptEMultifunc.hh>
#include <core/optimization/Minimizer.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/pose/Pose.hh>
#include <core/options/util.hh>
#include <utility/vector1.hh>
#include <utility/exit.hh>
#include <utility/pointer/owning_ptr.hh>
#include <utility/VirtualBase.hh>
#include <numeric/xyzVector.hh>
#include <numeric/random/random.hh>
#include <ObjexxFCL/string.functions.hh>
#include <protocols/dna/RestrictDesignToProteinDNAInterface.hh>
#include <protocols/dna/RotamerDNAHBondFilter.hh>
#include <fstream>
#include <iostream>
#include <string>
#include <algorithm>
#include <core/options/keys/optE.OptionKeys.gen.hh>
#include <core/options/keys/run.OptionKeys.gen.hh>
#include <core/import_pose/import_pose.hh>
#include <core/kinematics/Jump.hh>
#include <ObjexxFCL/format.hh>

Functions
void	get_opte_data (pose::Pose &pose, ScoreFunction const &unweighted_scorefxn, ScoreTypes &score_list, ScoreTypes &fixed_score_vec, protocols::optimize_weights::OptEData &opte_data)
void	simple_opte_test ()
int	main (int argc, char *argv[])

Function Documentation

get_opte_data()

void get_opte_data	(	pose::Pose &	pose,
		ScoreFunction const &	unweighted_scorefxn,
		ScoreTypes &	score_list,
		ScoreTypes &	fixed_score_vec,
		protocols::optimize_weights::OptEData &	opte_data
	)

References subloop_histogram::iterator, beta_nonlocal::jj, optimize_weights(), make_symmdef_file_denovo::pos, and beta_nonlocal::pose.

main()

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

References argv, test.T009_Exceptions::e, basic::init(), and simple_opte_test().

simple_opte_test()

void simple_opte_test

(

)

References basic::options::OptionKeys::optE::component_weights, utility::io::oc::cout, basic::options::OptionKeys::motifs::data_file, optE::data_in(), optE::data_out(), ObjexxFCL::format::F(), detail::find(), optE::fix(), get_opte_data(), create_a3b_hbs::i, create_a3b_hbs::ii, subloop_histogram::iterator, basic::options::OptionKeys::dna::specificity::min_type, run::min_type(), optimize_weights(), option, options, basic::options::OptionKeys::corrections::score::p_aa_pp, kic_runner::pdb, beta_nonlocal::pose, pyrosetta.distributed.io::pose_from_file(), basic::options::OptionKeys::blivens::score_type, test.T200_Scoring::score_types, basic::options::start_files(), basic::options::OptionKeys::inout::dbms::user, utility_exit_with_message, basic::options::OptionKeys::ddg::weight_file, and optE::weights().