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

A class storing the rotated coordinates of the atoms in the residue. More...

#include <IMP/rotamer/RotamerCalculator.h>

Detailed Description

A class storing the rotated coordinates of the atoms in the residue.

Definition at line 23 of file RotamerCalculator.h.

Public Member Functions

 ResidueRotamer (const IMP::atom::ResidueType &rt=IMP::atom::UNK)
 
bool get_atom_exists (const IMP::atom::AtomType &at) const
 check if a given atom is present in the data structure More...
 
const IMP::algebra::Vector3Dget_coordinates (unsigned index, const IMP::atom::AtomType &at) const
 get coordinates of the specified atom More...
 
unsigned get_number_of_cases (const IMP::atom::AtomType &at) const
 get number of coordinate sets for a given atom More...
 
double get_probability (unsigned index) const
 get probability associated with the given rotamer More...
 
unsigned get_size () const
 get number of rotamers More...
 
void show (std::ostream &out=std::cout) const
 

Member Function Documentation

bool IMP::rotamer::ResidueRotamer::get_atom_exists ( const IMP::atom::AtomType at) const

check if a given atom is present in the data structure

Parameters
[in]atthe requested atom
const IMP::algebra::Vector3D& IMP::rotamer::ResidueRotamer::get_coordinates ( unsigned  index,
const IMP::atom::AtomType at 
) const

get coordinates of the specified atom

Parameters
[in]indexthe version of the coordinates (index 0 gives the original coordinates, index 1 the most probable coordinates, index 2 the second most probable coordinates, etc)
[in]atthe requested atom
unsigned IMP::rotamer::ResidueRotamer::get_number_of_cases ( const IMP::atom::AtomType at) const

get number of coordinate sets for a given atom

Parameters
[in]atthe requested atom
double IMP::rotamer::ResidueRotamer::get_probability ( unsigned  index) const

get probability associated with the given rotamer

Parameters
[in]indexthe version of the coordinates (index 1 gives the coordinates of the first rotamer, etc)
unsigned IMP::rotamer::ResidueRotamer::get_size ( ) const

get number of rotamers

Definition at line 48 of file RotamerCalculator.h.


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