#include <devel/init.hh>
#include <core/types.hh>
#include <core/pose/Pose.hh>
#include <basic/Tracer.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/scoring/rms_util.hh>
#include <core/pack/pack_rotamers.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/TaskFactory.hh>
#include <basic/options/keys/casp.OptionKeys.gen.hh>
#include <core/scoring/saxs/SAXSEnergyFA.hh>
#include <core/optimization/AtomTreeMinimizer.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/kinematics/MoveMap.hh>
#include <utility/file/FileName.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/option.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/keys/score.OptionKeys.gen.hh>
#include <ObjexxFCL/format.hh>
#include <string>
#include <core/import_pose/import_pose.hh>
#include <core/pose/util.hh>
#include <core/util/SwitchResidueTypeSet.hh>
#include <utility/excn/Exceptions.hh>

Functions
void	register_options ()

core::Real	saxs_energy (core::pose::Pose &a_pose)

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

Variables
static basic::Tracer	TR ("call_saxs_score")
	A very simple case of SAXS score that reads a PDB and prints the score value. More...

Function Documentation

◆ main()

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

References argv, utility::io::oc::cout, test.T009_Exceptions::e, create_a3b_hbs::i, basic::init(), in::file::native(), docking::native_pose, option, pyrosetta.distributed.io::pose_from_file, register_options(), docking::s, in::file::s(), saxs_energy(), and basic::options::OptionKeys::inout::dbms::user.

◆ register_options()

void register_options ( )

References score::saxs::custom_ff(), in::file::native(), OPT, score::saxs::q_max(), score::saxs::q_min(), score::saxs::q_step(), score::saxs::ref_cen_spectrum(), score::saxs::ref_fa_spectrum(), casp::repack(), in::file::residue_type_set(), and casp::sc_min().

Referenced by main().

◆ saxs_energy()

core::Real saxs_energy ( core::pose::Pose & a_pose )

References basic::options::OptionKeys::dna::specificity::min_type, option, casp::repack(), casp::sc_min(), oop_conformations::scorefxn, vancomycin::task, and basic::options::OptionKeys::inout::dbms::user.

Referenced by main().

Variable Documentation

◆ TR

basic::Tracer TR("call_saxs_score") ( "call_saxs_score" )

static

A very simple case of SAXS score that reads a PDB and prints the score value.

Author: Dominik Gront