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/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
typedef numeric::xyzVector < core::Real >	point

Variables
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

typedef numeric::xyzVector<core::Real> point

Variable Documentation

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

static

basic::Tracer TR_PYMOL("TR_PYMOL")

static

Referenced by protocols::metal_interface::AddZincSiteConstraints::output_constraints_file(), and protocols::metal_interface::AddZincSiteConstraints::view_constraints_in_pymol().