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AddZincSiteConstraints.cc File Reference

Adds metal binding site geometry constraints to pose. More...

#include <protocols/metal_interface/AddZincSiteConstraints.hh>
#include <protocols/metal_interface/MetalSiteResidue.hh>
#include <core/scoring/func/Func.hh>
#include <core/scoring/constraints/AtomPairConstraint.hh>
#include <core/scoring/constraints/AngleConstraint.hh>
#include <core/scoring/constraints/DihedralConstraint.hh>
#include <core/scoring/constraints/ConstraintSet.hh>
#include <core/scoring/func/HarmonicFunc.hh>
#include <core/scoring/func/CircularHarmonicFunc.hh>
#include <core/scoring/func/MinMultiHarmonicFunc.hh>
#include <core/chemical/ResidueConnection.hh>
#include <core/conformation/Residue.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <basic/Tracer.hh>
#include <utility>
#include <utility/vector1.hh>
#include <numeric/xyzVector.hh>
#include <numeric/conversions.hh>
#include <numeric/xyz.functions.hh>
#include <core/id/AtomID.hh>
#include <sstream>
#include <utility/io/ozstream.hh>
#include <utility/file/FileName.hh>
#include <numeric/xyzVector.io.hh>

Namespaces

 protocols
 The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
 
 protocols::metal_interface
 

Typedefs

using point = numeric::xyzVector< core::Real >
 

Functions

static basic::Tracer TR ("protocols.metal_interface.AddZincSiteConstraints")
 
static basic::Tracer TR_PYMOL ("TR_PYMOL")
 

Detailed Description

Adds metal binding site geometry constraints to pose.

I typically work with zinc binding sites having tetrahedral coordination geometry, in which case there are 4 distance constraints, 4 angle constraints, 6 tetrahedral constraints, and 4 dihedral constraints. The code is flexibile enough to accommodate 2, 3, or 4-residue metal binding sites.

Author
Bryan Der

Typedef Documentation

using point = numeric::xyzVector<core::Real>

Function Documentation

static basic::Tracer TR ( "protocols.metal_interface.AddZincSiteConstraints"  )
static
static basic::Tracer TR_PYMOL ( "TR_PYMOL"  )
static