ligand Struct Reference

#include <model.h>

Inheritance diagram for ligand:

Collaboration diagram for ligand:

Public Member Functions
	ligand (const flexible_body &f, unsigned degrees_of_freedom_)
void	set_range ()
void	set_conf (const atomv &atoms, vecv &coords, const ligand_conf &c)
void	set_conf (const atomv &atoms, vecv &coords, const residue_conf &c)
void	derivative (const vecv &coords, const vecv &forces, ligand_change &c) const
void	derivative (const vecv &coords, const vecv &forces, residue_change &c) const
template<typename F >
void	transform (const F &f)

Public Attributes
unsigned	degrees_of_freedom
interacting_pairs	pairs
context	cont
Node	node
branches	children
sz	begin
sz	end

Constructor & Destructor Documentation

ligand::ligand ( const flexible_body &  f, unsigned  degrees_of_freedom_  )

inline

Member Function Documentation

void ligand::set_range

(

)

References atom_range::begin, atom_range::end, and get_atom_range().

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template<typename Node >

void heterotree< Node >::set_conf ( const atomv &  atoms, vecv &  coords, const ligand_conf &  c  )

inlineinherited

References branches_set_conf(), heterotree< Node >::children, heterotree< Node >::node, ligand_conf::rigid, and ligand_conf::torsions.

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template<typename Node >

void heterotree< Node >::set_conf ( const atomv &  atoms, vecv &  coords, const residue_conf &  c  )

inlineinherited

References branches_set_conf(), heterotree< Node >::children, heterotree< Node >::node, and residue_conf::torsions.

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template<typename Node >

void heterotree< Node >::derivative ( const vecv &  coords, const vecv &  forces, ligand_change &  c  ) const

inlineinherited

References branches_derivative(), heterotree< Node >::children, heterotree< Node >::node, ligand_change::rigid, and ligand_change::torsions.

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template<typename Node >

void heterotree< Node >::derivative ( const vecv &  coords, const vecv &  forces, residue_change &  c  ) const

inlineinherited

References branches_derivative(), heterotree< Node >::children, heterotree< Node >::node, and residue_change::torsions.

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template<typename F >

void atom_range::transform ( const F &  f )

inlineinherited

References atom_range::begin, and atom_range::end.

Referenced by appender::update().

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Member Data Documentation

unsigned ligand::degrees_of_freedom

interacting_pairs ligand::pairs

Referenced by model::check_internal_pairs(), and appender::update().

context ligand::cont

Referenced by appender::update().

template<typename Node >

Node heterotree< Node >::node

inherited

Referenced by heterotree< Node >::derivative(), and heterotree< Node >::set_conf().

template<typename Node >

branches heterotree< Node >::children

inherited

Referenced by heterotree< Node >::derivative(), and heterotree< Node >::set_conf().

sz atom_range::begin

inherited

Referenced by add_bonds(), model::check_internal_pairs(), conf_independent_inputs::conf_independent_inputs(), terms::evale_robust(), get_atom_range(), model::get_ligand_coords(), model::get_ligand_internal_coords(), model::rmsd_ligands_upper_bound(), atom_frame::set_coords(), set_range(), atom_frame::sum_force_and_torque(), and atom_range::transform().

sz atom_range::end

inherited

Referenced by add_bonds(), model::check_internal_pairs(), conf_independent_inputs::conf_independent_inputs(), terms::evale_robust(), get_atom_range(), model::get_ligand_coords(), model::get_ligand_internal_coords(), model::rmsd_ligands_upper_bound(), atom_frame::set_coords(), set_range(), atom_frame::sum_force_and_torque(), and atom_range::transform().

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The documentation for this struct was generated from the following files:

• model.h
• model.cpp