fast_clustering.cc File Reference

analyse sets of structures More...

#include <devel/init.hh>
#include <core/types.hh>
#include <protocols/toolbox/DecoySetEvaluation.hh>
#include <protocols/toolbox/Cluster.hh>
#include <protocols/toolbox/Cluster.impl.hh>
#include <core/io/silent/SilentFileData.hh>
#include <protocols/loops/Loop.hh>
#include <protocols/loops/Loops.hh>
#include <protocols/loops/LoopsFileIO.hh>
#include <basic/options/option_macros.hh>
#include <utility/io/ozstream.hh>
#include <utility/vector1.hh>
#include <basic/Tracer.hh>
#include <utility/exit.hh>
#include <utility/file/FileName.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/cluster.OptionKeys.gen.hh>
#include <ObjexxFCL/FArray1D.hh>
#include <string>
#include <utility/excn/EXCN_Base.hh>

Functions
static THREAD_LOCAL basic::Tracer	tr ("main")
void	register_options ()
void	read_input_weights (FArray1D_double &weights, Size natoms)
void	read_structures (SilentFileData &sfd, DecoySetEvaluation &ensemble)
void	run ()
int	main (int argc, char *argv[])
	=============================== MAIN ============================================================ More...

Detailed Description

analyse sets of structures

This tool allows to superimpose structures using the wRMSD method [ Damm&Carlson, Biophys J (2006) 90:4558-4573 ]

Superimposed structures can be written as output pdbs and the converged residues can be determined

Author

Oliver Lange

Function Documentation

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

=============================== MAIN ============================================================

References utility::io::oc::cerr, utility::io::oc::cout, devel::init(), utility::excn::EXCN_Base::msg(), register_options(), run(), and utility::excn::EXCN_Base::show().

void read_input_weights	(	FArray1D_double &	weights,
		Size	natoms
	)

References basic::options::OptionKeys::in::in, basic::options::OptionKeys::cluster::loops, name, option, basic::options::OptionKeys::rigid::rigid, basic::options::OptionKeys::inout::dbms::user, utility_exit_with_message, and basic::options::OptionKeys::optE::weights.

Referenced by run().

void read_structures	(	SilentFileData &	sfd,
		DecoySetEvaluation &	ensemble
	)

References basic::Tracer::Debug, option, options, in::file::silent(), tr(), basic::options::OptionKeys::inout::dbms::user, and utility_exit_with_message.

Referenced by run().

void register_options

(

)

References basic::options::OptionKeys::cluster::cluster, basic::options::OptionKeys::in::in, cluster::limit_cluster_size(), in::file::native(), NEW_OPT, OPT, options, and in::file::silent().

Referenced by main().

void run

(

)

References basic::options::OptionKeys::cluster::cluster, option, basic::options::OptionKeys::canonical_sampling::out::out, read_input_weights(), read_structures(), and basic::options::OptionKeys::optE::weights.

Referenced by main().

static THREAD_LOCAL basic::Tracer tr ( "main"  )

static

Referenced by read_structures().