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

A class performing the rotations of atoms in the residues. More...

#include <IMP/rotamer/RotamerCalculator.h>

+ Inheritance diagram for IMP::rotamer::RotamerCalculator:

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]rlan instance of RotamerLibrary

Member Function Documentation

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]rdthe residue to be rotated
[in]thrprobability 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]proteinthe protein to set coordinates based on most likely rotamers
[in]scorescoring function to use
[in]thrquery threshold
[in]Kparameter in equation (42)
[in]num_itermaximum number of iterations (suggested: 6)

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