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IMP Reference Guide  develop.182d9373c4,2021/04/12
The Integrative Modeling Platform
IMP::rotamer::RotamerLibrary Class Reference

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

#include <IMP/rotamer/RotamerLibrary.h>

+ Inheritance diagram for IMP::rotamer::RotamerLibrary:

Detailed Description

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

Definition at line 69 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
 
virtual ::IMP::VersionInfo get_version_info () const
 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_stepbucket 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]residuethe residue to query about
[in]phifirst backbone angle
[in]psisecond backbone angle
[in]probability_thrthreshold 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::RotamerRange r = rl.get_rotamers_fast(...);
for ( RotamerLibrary::RotamerIterator p = r.begin(); p != r.end(); ++p )
{
const RotamerAngleTuple &ra = *p;
// process ra ...
}
Parameters
[in]residuethe residue to query about
[in]phifirst backbone angle
[in]psisecond backbone angle
[in]probability_thrthreshold on the sum of probabilities.
virtual ::IMP::VersionInfo IMP::rotamer::RotamerLibrary::get_version_info ( ) const
virtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 117 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_namefile name

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