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ensemble_analysis.cc File Reference

analyse sets of structures More...

#include <protocols/moves/Mover.hh>
#include <core/pose/Pose.hh>
#include <devel/init.hh>
#include <core/types.hh>
#include <core/chemical/ChemicalManager.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <protocols/jd2/NoOutputJobOutputter.hh>
#include <protocols/jd2/SilentFileJobInputter.hh>
#include <protocols/toolbox/DecoySetEvaluation.hh>
#include <protocols/toolbox/superimpose.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 <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <ObjexxFCL/FArray1D.hh>
#include <string>
#include <core/import_pose/import_pose.hh>
#include <utility/excn/Exceptions.hh>

Classes

class  RmsfMover
 
class  FitMover
 

Typedefs

using RmsfMoverOP = utility::pointer::shared_ptr< RmsfMover >
 
using RmsfMoverCOP = utility::pointer::shared_ptr< const RmsfMover >
 
using FitMoverOP = utility::pointer::shared_ptr< FitMover >
 

Functions

void register_options ()
 
void read_structures (RmsfMoverOP rmsf_tool)
 
core::Size read_input_weights (FArray1D_double &weights, Size natoms)
 
Size superimpose (DecoySetEvaluation &eval, utility::vector1< Real > &rmsf_result, FArray1D_double &weights)
 
core::Real round (core::Real d, core::Size digits)
 
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

Typedef Documentation

using FitMoverOP = utility::pointer::shared_ptr<FitMover>
using RmsfMoverCOP = utility::pointer::shared_ptr<const RmsfMover>
using RmsfMoverOP = utility::pointer::shared_ptr<RmsfMover>

Function Documentation

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

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

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

core::Size read_input_weights ( FArray1D_double weights,
Size  natoms 
)
void read_structures ( RmsfMoverOP  rmsf_tool)

Referenced by run().

void register_options ( )
core::Real round ( core::Real  d,
core::Size  digits 
)
void run ( )
Size superimpose ( DecoySetEvaluation &  eval,
utility::vector1< Real > &  rmsf_result,
FArray1D_double weights 
)

Variable Documentation

basic::Tracer tr("main")
static

Referenced by run().