Detailed Description

A class storing a whole rotamer library read from a file.

Definition at line 76 of file RotamerLibrary.h.

Public Types
typedef RotamerAngleTuples::const_iterator	RotamerIterator

typedef boost::iterator_range < RotamerIterator >	RotamerRange

Public Member Functions
	RotamerLibrary (unsigned angle_step=10)
	constructor. Build an empty library object More...

RotamerAngleTuples	get_rotamers (IMP::atom::ResidueType residue, float phi, float psi, float probability_thr) const
	query the rotamer library for the rotamer data More...

RotamerRange	get_rotamers_fast (IMP::atom::ResidueType residue, float phi, float psi, float probability_thr) const
	query the rotamer library for the rotamer data More...

virtual std::string	get_type_name () const override

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

void	read_library_file (const std::string &lib_file_name)
	load the library from file 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::RotamerLibrary::RotamerLibrary ( unsigned angle_step = 10 )

constructor. Build an empty library object

Parameters

[in] angle_step bucket size in degrees

Member Function Documentation

RotamerAngleTuples IMP::rotamer::RotamerLibrary::get_rotamers	(	IMP::atom::ResidueType	residue,
		float	phi,
		float	psi,
		float	probability_thr
	)		const

query the rotamer library for the rotamer data

This function returns a vector with the queried contents (and is therefore slower than get_rotamers_fast). It is however more useful in Python code

Parameters

[in]	residue	the residue to query about
[in]	phi	first backbone angle
[in]	psi	second backbone angle
[in]	probability_thr	threshold on the sum of probabilities.

RotamerRange IMP::rotamer::RotamerLibrary::get_rotamers_fast	(	IMP::atom::ResidueType	residue,
		float	phi,
		float	psi,
		float	probability_thr
	)		const

query the rotamer library for the rotamer data

This function returns a range of iterators to the queried contents. The range can be used in the following way:

RotamerLibrary rl;
// ....
RotamerLibrary::RotamerRange r = rl.get_rotamers_fast(...);
for ( RotamerLibrary::RotamerIterator p = r.begin(); p != r.end(); ++p )
{
  const RotamerAngleTuple &ra = *p;
  // process ra ...
}

Parameters

[in]	residue	the residue to query about
[in]	phi	first backbone angle
[in]	psi	second backbone angle
[in]	probability_thr	threshold on the sum of probabilities.

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

overridevirtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 124 of file RotamerLibrary.h.

void IMP::rotamer::RotamerLibrary::read_library_file ( const std::string & lib_file_name )

load the library from file

Parameters

[in] lib_file_name file name

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

RotamerLibrary.h

Detailed Description

Public Types

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

Member Function Documentation