VinaLC: Parallel Molecular Docking Program

Biochemical and Biophysical Systems Group
VinaLC version: 1.1.2
Public Member Functions | Public Attributes | List of all members
residue Struct Reference

#include <model.h>

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Public Member Functions

 residue (const main_branch &m)
 
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
 

Public Attributes

Node node
 
branches children
 

Constructor & Destructor Documentation

residue::residue ( const main_branch &  m)
inline

Member Function Documentation

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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Member Data Documentation

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().

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

LLNL

LLNL-WEB-613932
LLNL-SM-577132

Lawrence Livermore National Laboratory
7000 East Avenue. Livermore, CA 94550

Operated by Lawrence Livermore National Security, LLC, for the
Department of Energy's National Nuclear Security Administration.

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