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ligand_transform_with_pcs.cc File Reference

find a ligand position that minimizes experimental PCS data through a grid search and that can be used as starting position for ligand docking More...

#include <protocols/nmr/pcs/PCSLigandTransformMover.hh>
#include <core/scoring/nmr/pcs/PCSData.hh>
#include <devel/init.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/ScoreType.hh>
#include <core/pose/Pose.hh>
#include <core/import_pose/import_pose.hh>
#include <core/pose/util.hh>
#include <core/pose/chains_util.hh>
#include <core/conformation/Residue.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pack/packer_neighbors.hh>
#include <core/pack/rotamers/SingleResidueRotamerLibraryFactory.hh>
#include <core/pack/rotamers/SingleResidueRotamerLibrary.hh>
#include <core/pack/rotamers/SingleLigandRotamerLibrary.hh>
#include <protocols/ligand_docking/LigandArea.hh>
#include <protocols/ligand_docking/InterfaceBuilder.hh>
#include <protocols/ligand_docking/MoveMapBuilder.hh>
#include <protocols/ligand_docking/HighResDocker.hh>
#include <protocols/ligand_docking/FinalMinimizer.hh>
#include <utility/vector1.hh>
#include <utility/excn/Exceptions.hh>
#include <utility/string_util.hh>
#include <utility/graph/Graph.hh>
#include <ObjexxFCL/format.hh>
#include <numeric/random/random.hh>
#include <numeric/xyz.functions.hh>
#include <basic/Tracer.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <basic/options/keys/nmr.OptionKeys.gen.hh>
#include <basic/options/option_macros.hh>
#include <iostream>
#include <fstream>
#include <string>
#include <map>

Functions

core::Vector ligand_centroid (core::conformation::Residue const &residue)
 Calculate the unweighted center-of-mass of this residue. More...
 
int main (int argc, char *argv[])
 

Variables

static basic::Tracer TR ("apps.public.nmr.ligand_transform_with_pcs")
 

Detailed Description

find a ligand position that minimizes experimental PCS data through a grid search and that can be used as starting position for ligand docking

last Modified: 06/02/17

Author
Georg Kuenze (georg.nosp@m..kue.nosp@m.nze@v.nosp@m.ande.nosp@m.rbilt.nosp@m..edu)

Function Documentation

core::Vector ligand_centroid ( core::conformation::Residue const &  residue)

Calculate the unweighted center-of-mass of this residue.

References numeric::center_of_mass().

Referenced by main().

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

Variable Documentation

basic::Tracer TR("apps.public.nmr.ligand_transform_with_pcs")
static