bond_support.cc File Reference

#include <core/chemical/bond_support.hh>
#include <core/chemical/residue_support.hh>
#include <core/chemical/ResidueGraphTypes.hh>
#include <core/chemical/MutableResidueType.hh>
#include <core/chemical/Atom.hh>
#include <core/chemical/Bond.hh>
#include <core/chemical/gasteiger/GasteigerAtomTypeData.hh>
#include <utility/graph/RingDetection.hh>
#include <utility/graph/ring_detection.hh>
#include <basic/Tracer.hh>
#include <core/chemical/Element.hh>

Namespaces
	core
	A class for reading in the atom type properties.
	core::chemical

Functions
static basic::Tracer	core::chemical::TR ("core.chemical.bond_support")
gasteiger::GasteigerAtomTypeData::Properties	core::chemical::bond_order_to_property (const core::Size &BOND_ORDER_OR_AROMATIC)
	convert bond order or aromatic into the corresponding radius More...
void	core::chemical::find_bonds_in_rings (MutableResidueType &res, bool const complex_ring_detection=false)
	Determine which bonds are in rings, and set the BondRingness property of each. More...
void	core::chemical::complex_ring_detection (MutableResidueType &res)
void	core::chemical::quick_ring_detection (MutableResidueType &res)
utility::vector1< VD >	core::chemical::get_connecting_atoms (MutableResidueType const &res, ED const &edge)
utility::vector1< VD >	core::chemical::get_connecting_atoms (ResidueGraph const &graph, ED const &edge)
ED	core::chemical::get_bond (MutableResidueType const &res, VD const &source, VD const &target)
Real	core::chemical::create_bond_length (gasteiger::GasteigerAtomTypeData const &atom1, gasteiger::GasteigerAtomTypeData const &atom2, BondName bond_type)
	this will create a bond length based on gasteiger atom type definitions of bonds More...
utility::vector1< VDs >	core::chemical::find_chi_bonds (MutableResidueType const &restype)
	Find which bonds are rotatatable (chi) bonds Returns a list of four vds representing the chi. More...
bool	core::chemical::is_sp2_proton_chi (core::Size chi, MutableResidueType const &restype)
	Is the given chi a proton chi with the proton attached to an atom attached to an non-sp3 atom? More...