jump_from_internal_coords.hh File Reference

Utility function for calculating jumps by knowing desired internal coordinates of arbitrary atoms. More...

#include <core/id/types.hh>
#include <core/types.hh>
#include <core/id/AtomID.hh>
#include <core/kinematics/Stub.hh>
#include <core/conformation/Conformation.hh>
#include <numeric/xyzVector.hh>
#include <array>

Classes
struct	core::kinematics::inverse::InternalCoordAtoms
struct	core::kinematics::inverse::InternalCoordGeometry

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

Functions
Jump	core::kinematics::inverse::jump_from_internal_coords (conformation::Conformation const &conf, InternalCoordAtoms const &fixed_atoms, InternalCoordAtoms const &moving_atoms, InternalCoordGeometry geom, Size const jump_id)
	Utility function for calculating jumps by knowing desired internal coordinates of arbitrary atoms. More...
numeric::xyzVector< Real >	core::kinematics::inverse::calc_new_atom_location (numeric::xyzVector< Real > const &greatgrandparent, numeric::xyzVector< Real > const &grandparent, numeric::xyzVector< Real > const &parent, Real const dist, Real const bond_angle, Real const torsion_angle)
	Given internal coordinates and XYZs of the parents, calculate XYZ of a child. More...

Detailed Description

Utility function for calculating jumps by knowing desired internal coordinates of arbitrary atoms.

Author

Jack Maguire