Detailed Description

A class performing the rotations of atoms in the residues.

Definition at line 95 of file RotamerCalculator.h.

Public Member Functions
	RotamerCalculator (const RotamerLibrary *rl)
	constructor More...

ResidueRotamer	get_rotamer (const IMP::atom::Residue &rd, double thr) const
	get the coordinates of the residue atoms More...

virtual std::string	get_type_name () const

virtual ::IMP::VersionInfo	get_version_info () const
	Get information about the module and version of the object. More...

void	transform (const IMP::atom::Hierarchy &protein, const IMP::PairScore *score, double thr, double K, int num_iter) const
	set coordinates of side chains of the given protein More...

Public Member Functions inherited from IMP::Object
virtual void	clear_caches ()

CheckLevel	get_check_level () const

LogLevel	get_log_level () const

void	set_check_level (CheckLevel l)

void	set_log_level (LogLevel l)
	Set the logging level used in this object. More...

void	set_was_used (bool tf) const

void	show (std::ostream &out=std::cout) const

const std::string &	get_name () const

void	set_name (std::string name)

Additional Inherited Members
Protected Member Functions inherited from IMP::Object
	Object (std::string name)
	Construct an object with the given name. More...

virtual void	do_destroy ()

Constructor & Destructor Documentation

IMP::rotamer::RotamerCalculator::RotamerCalculator ( const RotamerLibrary * rl )

constructor

Parameters

[in] rl an instance of RotamerLibrary

ResidueRotamer IMP::rotamer::RotamerCalculator::get_rotamer	(	const IMP::atom::Residue &	rd,
		double	thr
	)		const

get the coordinates of the residue atoms

this function performs the rotations of the atoms in the given residue with the cumulative probability thr

Parameters

[in]	rd	the residue to be rotated
[in]	thr	probability threshold

virtual ::IMP::VersionInfo IMP::rotamer::RotamerCalculator::get_version_info ( ) const

virtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 110 of file RotamerCalculator.h.

void IMP::rotamer::RotamerCalculator::transform	(	const IMP::atom::Hierarchy &	protein,
		const IMP::PairScore *	score,
		double	thr,
		double	K,
		int	num_iter
	)		const

set coordinates of side chains of the given protein

Parameters

[in]	protein	the protein to set coordinates based on most likely rotamers
[in]	score	scoring function to use
[in]	thr	query threshold
[in]	K	parameter in equation (42)
[in]	num_iter	maximum number of iterations (suggested: 6)

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