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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 <core/io/silent/SilentFileOptions.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/Exceptions.hh>

Functions

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...
 

Variables

static basic::Tracer tr ("main")
 

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::excn::Exception::display(), test.T009_Exceptions::e, devel::init(), register_options(), and run().

void read_input_weights ( FArray1D_double weights,
Size  natoms 
)
void read_structures ( SilentFileData &  sfd,
DecoySetEvaluation &  ensemble 
)
void register_options ( )
void run ( )

Variable Documentation

basic::Tracer tr("main")
static

Referenced by read_structures().