Buildable atom functions

Functions
template<typename AtomType> void	BTK::add_bond (AtomType &first, AtomType &last)
	Add a covalent bond between two atoms.
template<typename AtomType> unsigned	BTK::bond_distance_4 (AtomType &a1, AtomType &a2)
	Get the topological distance of another atom up to 4 bonds away.
template<typename AtomIterator> void	BTK::build (AtomIterator first, AtomIterator last)
	Build a set of atoms by building transitively bonded neighbors.
template<typename AtomType> void	BTK::build_atom (AtomType &a)
	Build atom by building transitively bonded neighbors.
template<typename AtomType> void	BTK::restricted_rotate (AtomType &start, AtomType &boundary, double delta_angle)
	Rotate a transitively bonded atom group.
template<typename AtomType, typename UnaryFunction> UnaryFunction	BTK::for_each_buildable_atom (AtomType &start, AtomType &boundary, UnaryFunction func)
	Apply a function to a sequence of bonded atoms.

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Function Documentation

template<typename AtomType> void BTK::add_bond (  AtomType &  first, AtomType &  last )

Add a covalent bond between two atoms. :

template<typename AtomType> unsigned BTK::bond_distance_4 (  AtomType &  a1, AtomType &  a2 )

Get the topological distance of another atom up to 4 bonds away. note that this returns 5 bonds for all distances greater than 4

template<typename AtomIterator> void BTK::build (  AtomIterator  first, AtomIterator  last )

Build a set of atoms by building transitively bonded neighbors. build every possible unbuilt atom in first-last range, including unbuilt atoms which require a default free torsion angle setting

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template<typename AtomType> void BTK::build_atom (  AtomType &  a  )

Build atom by building transitively bonded neighbors. build atom, doing whatever adjacent atom building is necassary to to make the given atom buildable, if all transitively adjacent atoms are unbuilt, then bootstrap build this atom and two adjacent neighboring atoms

template<typename AtomType, typename UnaryFunction> UnaryFunction BTK::for_each_buildable_atom (  AtomType &  start, AtomType &  boundary, UnaryFunction  func )

Apply a function to a sequence of bonded atoms. a specialization of std::for_each, which iterates through all atoms transitively bonded to start that can be reached without crossing atom boundary, and applies 'func' to each atom

template<typename AtomType> void BTK::restricted_rotate (  AtomType &  start, AtomType &  boundary, double  delta_angle )

Rotate a transitively bonded atom group. for all atoms bonded to atom 'start' which can be reached without crossing atom 'boundary', rotate about the start-boundary axis by delta_angle

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