density_tools.cc File Reference

#include <protocols/viewer/viewers.hh>
#include <protocols/moves/MonteCarlo.hh>
#include <protocols/moves/Mover.hh>
#include <core/types.hh>
#include <core/chemical/AA.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/ResidueTypeSet.fwd.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/scoring/electron_density/ElectronDensity.hh>
#include <core/import_pose/import_pose.hh>
#include <protocols/electron_density/util.hh>
#include <protocols/electron_density/SetupForDensityScoringMover.hh>
#include <basic/options/util.hh>
#include <devel/init.hh>
#include <utility/vector1.hh>
#include <numeric/xyzVector.hh>
#include <numeric/random/random.hh>
#include <numeric/constants.hh>
#include <ObjexxFCL/string.functions.hh>
#include <core/kinematics/Jump.hh>
#include <basic/options/option.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/keys/OptionKeys.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/edensity.OptionKeys.gen.hh>
#include <iostream>
#include <fstream>
#include <string>

Go to the source code of this file.

Functions
std::string	name2elt (std::string line)
void	readPDBcoords (std::string filename, poseCoords &atmlist)
void	densityTools ()
int	main (int argc, char *argv[])

Function Documentation

void densityTools

(

)

Definition at line 191 of file density_tools.cc.

References utility::io::oc::cerr, utility::io::oc::cout, numeric::fourier::fft3(), edensity::grid_spacing(), basic::options::OptionKeys::mp::dock::lowres, basic::options::OptionKeys::edensity::mapfile, edensity::mapfile(), basic::options::OptionKeys::edensity::mapreso, edensity::mapreso(), clean_pdb_keep_ligand::nres, option, options, clean_pdb_keep_ligand::pdbfile, app.surface_docking.surface_docking::pose, readPDBcoords(), runtime_assert, in::file::s(), PyMOL_demo::scorefxn, basic::options::OptionKeys::frags::scoring::scoring, basic::options::start_file(), utility_exit_with_message, and basic::options::OptionKeys::rescore::verbose.

Referenced by main().

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

Definition at line 454 of file density_tools.cc.

References utility::io::oc::cout, densityTools(), devel::init(), basic::options::OptionKeys::mp::dock::lowres, utility::excn::EXCN_Base::msg(), NEW_OPT, and basic::options::OptionKeys::rescore::verbose.

std::string name2elt

(

std::string

line

)

Definition at line 89 of file density_tools.cc.

References basic::options::OptionKeys::frags::contacts::type.

Referenced by readPDBcoords().

void readPDBcoords	(	std::string	filename,
		poseCoords &	atmlist
	)

Definition at line 168 of file density_tools.cc.

References ObjexxFCL::getline(), and name2elt().

Referenced by densityTools().